LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 0 0) to (4.96209 2.86486 135.671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61611 5.72972 7.01745 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.11891 -388.11891 5960.45 -303.26205 -303.26205 18487.874 -388.11891 0 100 -389.47323 -389.47323 36.00869 -9.6958734 49.053851 68.668092 -389.47323 0 200 -389.48839 -389.48839 -9.418197 26.012667 -30.273284 -23.993974 -389.48839 0 300 -389.49007 -389.49007 24.532639 42.671665 9.4665266 21.459726 -389.49007 0 400 -389.49023 -389.49023 1.0216668 -0.1280549 4.6529987 -1.4599435 -389.49023 0 500 -389.49024 -389.49024 1.8072277 0.92317307 0.14327337 4.3552366 -389.49024 0 600 -389.49025 -389.49025 0.042901452 0.024669648 0.036399389 0.067635321 -389.49025 0 700 -389.49025 -389.49025 -0.0015745687 0.0008534111 -0.00094524404 -0.0046318731 -389.49025 0 800 -389.49025 -389.49025 5.5679843e-05 4.7152947e-05 4.4159355e-05 7.5727228e-05 -389.49025 0 900 -389.81969 -389.81969 -320.86014 -1240.7639 -527.31821 805.50173 -389.81969 0 1000 -389.87734 -389.87734 -20.21468 -19.692346 33.518368 -74.470061 -389.87734 0 1100 -389.89364 -389.89364 -48.922859 -170.9981 -18.90714 43.13666 -389.89364 0 1200 -389.90432 -389.90432 -146.44606 62.655041 -415.93323 -86.06 -389.90432 0 1300 -389.90931 -389.90931 -38.782576 -127.50758 41.159586 -29.999735 -389.90931 0 1400 -389.91094 -389.91094 31.082468 -32.227569 32.933182 92.54179 -389.91094 0 1500 -389.91167 -389.91167 58.920062 31.303237 99.013183 46.443765 -389.91167 0 1600 -389.91288 -389.91288 12.807348 7.7415847 10.726168 19.954293 -389.91288 0 1700 -389.91328 -389.91328 -28.271412 -21.492285 -44.50526 -18.816691 -389.91328 0 1800 -389.91332 -389.91332 0.44487513 -3.3730092 2.9417515 1.7658832 -389.91332 0 1900 -389.91334 -389.91334 0.60527191 2.7211194 2.0388829 -2.9441865 -389.91334 0 2000 -389.91335 -389.91335 -0.029369621 -0.46708842 -0.93728253 1.3162621 -389.91335 0 2100 -389.91335 -389.91335 -1.3635222 -2.0488522 -2.5843413 0.54262692 -389.91335 0 2200 -389.91335 -389.91335 0.60387251 1.3627448 0.71981553 -0.27094279 -389.91335 0 2300 -389.91335 -389.91335 0.53427589 0.83946771 -0.097155514 0.86051548 -389.91335 0 2400 -389.91335 -389.91335 1.2373444 1.7033307 0.63391461 1.3747878 -389.91335 0 2500 -389.91335 -389.91335 7.9195123e-05 0.16202131 0.0084683262 -0.17025205 -389.91335 0 2600 -389.91335 -389.91335 0.053225258 -0.039153351 0.078778822 0.1200503 -389.91335 0 2700 -389.91335 -389.91335 -0.029171677 -0.04665792 -0.08214301 0.041285898 -389.91335 0 2800 -389.91335 -389.91335 0.00065492186 0.016315157 0.036802701 -0.051153093 -389.91335 0 2900 -389.91335 -389.91335 0.0039080113 0.0084744803 0.0090212798 -0.0057717263 -389.91335 0 3000 -389.91335 -389.91335 2.2967813e-06 9.1032422e-05 -4.0794881e-05 -4.3347197e-05 -389.91335 0 3100 -389.91335 -389.91335 2.7588111e-07 7.1538343e-06 -9.7862398e-06 3.4600488e-06 -389.91335 0 3166 -389.91335 -389.91335 -4.2727227e-07 -6.5997516e-06 1.4893303e-05 -9.5753679e-06 -389.91335 0 Loop time of 3.38799 on 1 procs for 3166 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.118914129 -389.913353936 -389.913353936 Force two-norm initial, final = 24.2038 2.27971e-08 Force max component initial, final = 22.2552 1.79081e-08 Final line search alpha, max atom move = 1 1.79081e-08 Iterations, force evaluations = 3166 6326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4515 | 2.4515 | 2.4515 | 0.0 | 72.36 Neigh | 0.51867 | 0.51867 | 0.51867 | 0.0 | 15.31 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 3.22 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3081 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1020 Dangerous builds = 644 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3166 -388.51975 -388.51975 4231.8074 2747.6559 -3214.1702 13161.936 -388.51975 0 3200 -389.37265 -389.37265 -48.829251 -388.30906 232.94202 8.879278 -389.37265 0 3300 -389.43265 -389.43265 -1526.113 -1064.0255 -2138.0458 -1376.2676 -389.43265 0 3400 -389.80132 -389.80132 482.8196 370.62433 440.45478 637.37969 -389.80132 0 3500 -389.85904 -389.85904 -670.1425 -990.10252 -573.06353 -447.26146 -389.85904 0 3600 -389.90275 -389.90275 12.356236 125.74614 -110.45507 21.777631 -389.90275 0 3700 -389.92347 -389.92347 -23.767981 29.313221 -157.06223 56.445063 -389.92347 0 3800 -389.93118 -389.93118 -63.427666 -57.93129 -87.49808 -44.853629 -389.93118 0 3900 -389.93536 -389.93536 -1.044268 -70.19313 -16.533283 83.593609 -389.93536 0 4000 -389.94191 -389.94191 -6.5326818 -54.073125 25.485999 8.9890808 -389.94191 0 4100 -389.94309 -389.94309 -4.3387718 -5.6052963 -4.5595193 -2.8515 -389.94309 0 4200 -389.9431 -389.9431 -0.63318122 3.5004201 5.7070549 -11.107019 -389.9431 0 4300 -389.94311 -389.94311 -1.8634528 -4.2326704 1.3095482 -2.6672363 -389.94311 0 4400 -389.94312 -389.94312 -2.1925348 -0.98075235 -2.142027 -3.4548251 -389.94312 0 4500 -389.94312 -389.94312 -0.039310077 0.0042526416 0.26503828 -0.38722115 -389.94312 0 4600 -389.94312 -389.94312 0.062880173 0.23001537 -0.068071608 0.026696754 -389.94312 0 4700 -389.94312 -389.94312 -0.083078741 -0.12789242 -0.12399892 0.0026551232 -389.94312 0 4800 -389.94312 -389.94312 -0.1144196 0.099221572 -0.14936954 -0.29311082 -389.94312 0 4900 -389.94312 -389.94312 0.063913298 0.19572175 0.058522992 -0.062504852 -389.94312 0 5000 -389.94312 -389.94312 0.00071374647 -0.0044232983 0.0070675088 -0.00050297113 -389.94312 0 5100 -389.94312 -389.94312 -0.00012978329 9.9372748e-05 -0.00022540689 -0.00026331572 -389.94312 0 5142 -389.94312 -389.94312 1.7626034e-05 5.4864456e-05 4.9133578e-05 -5.1119931e-05 -389.94312 0 Loop time of 1.93676 on 1 procs for 1976 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.519747483 -389.943119908 -389.943119908 Force two-norm initial, final = 18.0209 7.6564e-07 Force max component initial, final = 15.8587 1.40095e-07 Final line search alpha, max atom move = 1 1.40095e-07 Iterations, force evaluations = 1976 3948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4256 | 1.4256 | 1.4256 | 0.0 | 73.61 Neigh | 0.26978 | 0.26978 | 0.26978 | 0.0 | 13.93 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 3.47 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1737 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 711 Dangerous builds = 428 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -389.94312 -389.94312 1.7626034e-05 5.4864456e-05 4.9133578e-05 -5.1119931e-05 -389.94312 0 5200 -389.94312 -389.94312 1.010101e-07 1.1134488e-06 9.6508559e-07 -1.7755041e-06 -389.94312 0 5287 -389.94312 -389.94312 -6.2853955e-09 -3.3480454e-09 -3.7298833e-09 -1.1778258e-08 -389.94312 0 Loop time of 0.124599 on 1 procs for 145 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.943119908 -389.943119908 -389.943119908 Force two-norm initial, final = 6.76458e-07 1.85961e-11 Force max component initial, final = 1.40095e-07 1.41881e-11 Final line search alpha, max atom move = 1 1.41881e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10741 | 0.10741 | 0.10741 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 2.97 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.13 Other | | 0.01329 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 5287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5287 -389.92691 -389.92691 54.812925 -347.86599 366.01362 146.29114 -389.92691 0 5300 -389.92715 -389.92715 -2.5807234 2.1454105 -8.9579194 -0.92966135 -389.92715 0 5400 -389.92718 -389.92718 -0.014563952 0.2441405 -0.044912844 -0.24291952 -389.92718 0 5500 -389.92718 -389.92718 -0.11159515 -0.03620693 -0.2020197 -0.09655881 -389.92718 0 5600 -389.92718 -389.92718 -0.00097758903 -0.0027815153 0.0025993353 -0.0027505871 -389.92718 0 5648 -389.92718 -389.92718 0.00010786578 0.031919733 -0.033068263 0.0014721274 -389.92718 0 Loop time of 0.309549 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 = -389.926911915 -389.927180326 -389.927180326 Force two-norm initial, final = 0.635203 5.55455e-05 Force max component initial, final = 0.4409 3.98262e-05 Final line search alpha, max atom move = 1 3.98262e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25255 | 0.25255 | 0.25255 | 0.0 | 81.59 Neigh | 0.016517 | 0.016517 | 0.016517 | 0.0 | 5.34 Comm | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 3.19 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.12 Other | | 0.03013 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 5648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5648 -389.886 -389.886 153.51121 -295.68515 364.69086 391.52793 -389.886 0 5700 -389.88711 -389.88711 -10.624609 -0.16900422 -17.684785 -14.020039 -389.88711 0 5800 -389.88716 -389.88716 -0.74460231 -4.900339 -1.2942737 3.9608058 -389.88716 0 5900 -389.88716 -389.88716 -0.059847404 -0.17017467 -0.045038478 0.035670938 -389.88716 0 6000 -389.88716 -389.88716 -0.055564549 0.035007506 -0.087094028 -0.11460713 -389.88716 0 6100 -389.88716 -389.88716 -0.0046660608 -0.0038149431 0.0024244509 -0.01260769 -389.88716 0 6200 -389.88716 -389.88716 -0.00026982818 4.6374026e-05 0.00052728747 -0.001383146 -389.88716 0 6300 -389.88716 -389.88716 -4.0582937e-06 6.336411e-06 2.319801e-05 -4.1709302e-05 -389.88716 0 6400 -389.88716 -389.88716 -4.6289911e-10 -3.8368317e-07 4.371684e-07 -5.4873921e-08 -389.88716 0 6500 -389.88716 -389.88716 2.5766706e-08 2.4916408e-08 1.2462943e-08 3.9920767e-08 -389.88716 0 6505 -389.88716 -389.88716 -1.7906523e-08 -1.0204737e-08 -2.3080925e-08 -2.0433908e-08 -389.88716 0 Loop time of 0.928385 on 1 procs for 857 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.885999295 -389.887161003 -389.887161003 Force two-norm initial, final = 0.747426 3.99108e-11 Force max component initial, final = 0.47166 2.78037e-11 Final line search alpha, max atom move = 1 2.78037e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80247 | 0.80247 | 0.80247 | 0.0 | 86.44 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 2.92 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.36 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.07584 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 6505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6505 -389.83368 -389.83368 229.18978 -199.23004 339.8851 546.91429 -389.83368 0 6600 -389.83574 -389.83574 -5.1655665 -8.2822077 3.483072 -10.697564 -389.83574 0 6700 -389.83575 -389.83575 -0.022239034 -0.1497743 -0.2335979 0.3166551 -389.83575 0 6800 -389.83575 -389.83575 0.16406723 0.23043167 0.089944037 0.171826 -389.83575 0 6900 -389.83575 -389.83575 0.025668497 -0.16906512 0.10991058 0.13616004 -389.83575 0 7000 -389.83575 -389.83575 0.003246957 -0.0062295581 0.0098830172 0.0060874118 -389.83575 0 7100 -389.83575 -389.83575 -0.016533964 -0.021938534 -0.02823061 0.00056725222 -389.83575 0 7145 -389.83575 -389.83575 -0.0017746691 -0.010209561 -0.00069703806 0.0055825923 -389.83575 0 Loop time of 0.875932 on 1 procs for 640 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.833675565 -389.835749349 -389.835749349 Force two-norm initial, final = 0.830132 1.4123e-05 Force max component initial, final = 0.658954 1.23061e-05 Final line search alpha, max atom move = 1 1.23061e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6126 | 0.6126 | 0.6126 | 0.0 | 69.94 Neigh | 0.069535 | 0.069535 | 0.069535 | 0.0 | 7.94 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 6.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.1391 | | | 15.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 7145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7145 -389.782 -389.782 274.81227 -75.032681 300.93269 598.53681 -389.782 0 7200 -389.78436 -389.78436 -16.358709 -9.7913531 -15.56519 -23.719582 -389.78436 0 7300 -389.78442 -389.78442 0.30269444 -0.17133902 -0.078110513 1.1575329 -389.78442 0 7400 -389.78442 -389.78442 -0.79025532 -0.46465734 -0.99921451 -0.90689411 -389.78442 0 7500 -389.78442 -389.78442 0.23688051 0.54540028 0.10105579 0.064185467 -389.78442 0 7600 -389.78442 -389.78442 0.0030977174 -0.0039734809 0.028592598 -0.015325965 -389.78442 0 7700 -389.78442 -389.78442 0.00018811177 0.00028975774 0.00025021935 2.4358217e-05 -389.78442 0 7800 -389.78442 -389.78442 6.6808272e-05 9.1980504e-05 4.3919028e-05 6.4525284e-05 -389.78442 0 7900 -389.78442 -389.78442 8.7048687e-07 -6.6237021e-07 1.8360584e-07 3.090225e-06 -389.78442 0 7989 -389.78442 -389.78442 -2.8044594e-09 1.5721548e-09 -3.3764066e-09 -6.6091264e-09 -389.78442 0 Loop time of 0.790803 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.781998545 -389.784423479 -389.784423479 Force two-norm initial, final = 0.833114 1.14458e-11 Force max component initial, final = 0.721332 7.96519e-12 Final line search alpha, max atom move = 1 7.96519e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64959 | 0.64959 | 0.64959 | 0.0 | 82.14 Neigh | 0.034555 | 0.034555 | 0.034555 | 0.0 | 4.37 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 3.19 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.13 Other | | 0.08023 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 7989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7989 -389.73978 -389.73978 298.1126 63.259883 254.35804 576.71989 -389.73978 0 8000 -389.74148 -389.74148 -37.076445 -12.226843 -62.552989 -36.449503 -389.74148 0 8100 -389.74201 -389.74201 2.4272228 15.422838 -5.1961676 -2.9450022 -389.74201 0 8200 -389.74202 -389.74202 -1.3049735 -2.4164627 0.31336183 -1.8118196 -389.74202 0 8300 -389.74202 -389.74202 0.22530569 0.78318376 1.3048414 -1.4121081 -389.74202 0 8400 -389.74202 -389.74202 -0.043621091 -0.053140905 -0.081179026 0.0034566593 -389.74202 0 8500 -389.74202 -389.74202 -0.02811634 -0.071427874 0.0077074226 -0.02062857 -389.74202 0 8600 -389.74202 -389.74202 -0.0034018129 -0.0024671349 -0.0095486809 0.001810377 -389.74202 0 8700 -389.74202 -389.74202 -0.0010162671 -0.001069346 -0.0010550598 -0.00092439543 -389.74202 0 8800 -389.74202 -389.74202 1.6811704e-05 1.6931717e-05 1.5372955e-05 1.8130441e-05 -389.74202 0 8830 -389.74202 -389.74202 6.4912678e-08 1.3116145e-07 1.5057865e-09 6.2070798e-08 -389.74202 0 Loop time of 0.87737 on 1 procs for 841 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.739780533 -389.742022322 -389.742022322 Force two-norm initial, final = 0.783227 1.75628e-10 Force max component initial, final = 0.695255 1.58167e-10 Final line search alpha, max atom move = 1 1.58167e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73101 | 0.73101 | 0.73101 | 0.0 | 83.32 Neigh | 0.043302 | 0.043302 | 0.043302 | 0.0 | 4.94 Comm | 0.02497 | 0.02497 | 0.02497 | 0.0 | 2.85 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.11 Other | | 0.0769 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 98 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 : 8830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8830 -389.71239 -389.71239 283.44298 150.08148 198.59527 501.6522 -389.71239 0 8900 -389.714 -389.714 -4.1078949 2.8694427 -1.0966459 -14.096482 -389.714 0 9000 -389.71405 -389.71405 0.50222188 -0.74420243 1.1197825 1.1310856 -389.71405 0 9100 -389.71405 -389.71405 -0.13385314 -0.17952847 0.38376396 -0.60579492 -389.71405 0 9200 -389.71405 -389.71405 0.44788895 0.37177341 0.64080054 0.33109291 -389.71405 0 9300 -389.71405 -389.71405 0.0013857545 0.0012254295 0.003467382 -0.00053554794 -389.71405 0 9400 -389.71405 -389.71405 0.0023130103 0.0019557347 0.0025359869 0.0024473093 -389.71405 0 9500 -389.71405 -389.71405 7.1607501e-06 -3.1498345e-06 -2.3890318e-05 4.8522403e-05 -389.71405 0 9600 -389.71405 -389.71405 5.8701976e-08 5.533316e-08 5.1934552e-08 6.8838217e-08 -389.71405 0 9679 -389.71405 -389.71405 -6.9733076e-09 -3.23909e-08 3.9882406e-09 7.4827368e-09 -389.71405 0 Loop time of 0.833517 on 1 procs for 849 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 = -389.712394144 -389.714045977 -389.714045977 Force two-norm initial, final = 0.690469 5.46688e-11 Force max component initial, final = 0.604967 3.90709e-11 Final line search alpha, max atom move = 1 3.90709e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69452 | 0.69452 | 0.69452 | 0.0 | 83.32 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 3.59 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 3.04 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.12 Other | | 0.08244 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 9679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9679 -389.69886 -389.69886 207.92275 115.15253 131.75735 376.85837 -389.69886 0 9700 -389.69956 -389.69956 7.695583 7.2303192 12.885045 2.9713845 -389.69956 0 9800 -389.6997 -389.6997 -1.0728354 0.046258017 -1.5558993 -1.7088649 -389.6997 0 9900 -389.6997 -389.6997 -0.77901261 -1.1692223 -0.75108351 -0.41673199 -389.6997 0 10000 -389.6997 -389.6997 0.07520681 0.033866296 0.14924948 0.042504652 -389.6997 0 10100 -389.6997 -389.6997 -0.017916442 0.0073131529 -0.053558245 -0.0075042329 -389.6997 0 10200 -389.6997 -389.6997 -0.0008948333 -0.00079938842 -0.0011391021 -0.00074600939 -389.6997 0 10300 -389.6997 -389.6997 -1.8196265e-06 -1.9371647e-06 -3.097283e-06 -4.2443195e-07 -389.6997 0 10400 -389.6997 -389.6997 -2.2730472e-07 1.3786146e-05 -1.0815111e-05 -3.6529492e-06 -389.6997 0 10500 -389.6997 -389.6997 -1.1066074e-07 -1.5542093e-07 -3.7384141e-08 -1.3917715e-07 -389.6997 0 10559 -389.6997 -389.6997 8.1684494e-09 8.0860818e-09 1.0097028e-08 6.3222386e-09 -389.6997 0 Loop time of 0.794969 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 = -389.698858209 -389.699700534 -389.699700534 Force two-norm initial, final = 0.510372 1.94553e-11 Force max component initial, final = 0.454622 1.21837e-11 Final line search alpha, max atom move = 1 1.21837e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66608 | 0.66608 | 0.66608 | 0.0 | 83.79 Neigh | 0.022464 | 0.022464 | 0.022464 | 0.0 | 2.83 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 3.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.12 Other | | 0.08068 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 10559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10559 -389.69173 -389.69173 111.44817 27.238507 65.568574 241.53742 -389.69173 0 10600 -389.69197 -389.69197 -32.239939 -26.936569 -32.390356 -37.392894 -389.69197 0 10700 -389.692 -389.692 -2.6981165 0.75365721 -6.1204714 -2.7275352 -389.692 0 10800 -389.692 -389.692 0.020448292 0.015382688 0.031115841 0.014846348 -389.692 0 10900 -389.692 -389.692 0.0030483723 0.0026592935 0.0031089857 0.0033768378 -389.692 0 11000 -389.692 -389.692 3.0120461e-08 5.7444497e-08 -5.7356713e-09 3.8652556e-08 -389.692 0 11100 -389.692 -389.692 -3.3563698e-08 -6.7412645e-08 -4.732511e-08 1.4046662e-08 -389.692 0 11173 -389.692 -389.692 -1.6230698e-08 7.8682076e-10 2.8688258e-08 -7.8167173e-08 -389.692 0 Loop time of 0.601194 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691726556 -389.691997568 -389.691997568 Force two-norm initial, final = 0.307207 1.0109e-10 Force max component initial, final = 0.291449 9.43197e-11 Final line search alpha, max atom move = 1 9.43197e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50081 | 0.50081 | 0.50081 | 0.0 | 83.30 Neigh | 0.020199 | 0.020199 | 0.020199 | 0.0 | 3.36 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 3.05 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.0609 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11173 -389.68573 -389.68573 50.691126 6.8569831 11.22196 133.99443 -389.68573 0 11200 -389.68577 -389.68577 14.260582 25.350572 1.741755 15.689417 -389.68577 0 11300 -389.68579 -389.68579 0.063363081 -0.21251415 0.15699959 0.2456038 -389.68579 0 11400 -389.68579 -389.68579 -0.031644646 -0.036439371 -0.0082552174 -0.050239351 -389.68579 0 11500 -389.68579 -389.68579 -1.6887887e-05 -1.051783e-05 -0.00062423482 0.00058408898 -389.68579 0 11600 -389.68579 -389.68579 -2.8406543e-09 6.4508267e-08 4.0100538e-08 -1.1313077e-07 -389.68579 0 11700 -389.68579 -389.68579 -5.1969863e-09 -1.0284983e-08 -1.3957019e-08 8.6510428e-09 -389.68579 0 11707 -389.68579 -389.68579 1.5446802e-09 -6.7577329e-10 2.8567418e-09 2.453072e-09 -389.68579 0 Loop time of 0.500017 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.685727891 -389.685785139 -389.685785139 Force two-norm initial, final = 0.16322 7.07272e-12 Force max component initial, final = 0.161705 3.44778e-12 Final line search alpha, max atom move = 1 3.44778e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41789 | 0.41789 | 0.41789 | 0.0 | 83.58 Neigh | 0.015931 | 0.015931 | 0.015931 | 0.0 | 3.19 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 3.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.05021 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 11707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11707 -389.68354 -389.68354 -12.58488 -33.415983 -42.185409 37.846751 -389.68354 0 11800 -389.68362 -389.68362 0.88332633 0.67401145 1.728803 0.24716452 -389.68362 0 11900 -389.68362 -389.68362 -0.033135015 -0.10874461 0.093233197 -0.083893634 -389.68362 0 12000 -389.68362 -389.68362 0.0096372601 -0.075324438 0.10317513 0.0010610883 -389.68362 0 12100 -389.68362 -389.68362 0.0028755495 -0.0013369952 0.0014061747 0.008557469 -389.68362 0 12200 -389.68362 -389.68362 1.5894684e-06 -3.6869141e-06 -1.4958671e-06 9.9511866e-06 -389.68362 0 12300 -389.68362 -389.68362 -3.6709556e-08 -3.1002333e-08 -2.7459112e-08 -5.1667223e-08 -389.68362 0 12358 -389.68362 -389.68362 -1.4395622e-08 -2.0280438e-08 -1.7009417e-08 -5.8970098e-09 -389.68362 0 Loop time of 0.6898 on 1 procs for 651 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683539342 -389.683621384 -389.683621384 Force two-norm initial, final = 0.0911855 3.39841e-11 Force max component initial, final = 0.0509126 2.44762e-11 Final line search alpha, max atom move = 1 2.44762e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60892 | 0.60892 | 0.60892 | 0.0 | 88.28 Neigh | 0.0051033 | 0.0051033 | 0.0051033 | 0.0 | 0.74 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.44 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.05798 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12358 -389.69171 -389.69171 -68.163328 -86.069772 -94.595694 -23.824518 -389.69171 0 12400 -389.69204 -389.69204 -1.2296641 0.40674833 -1.872909 -2.2228316 -389.69204 0 12500 -389.69204 -389.69204 0.040069317 0.0068987952 0.059083782 0.054225375 -389.69204 0 12600 -389.69204 -389.69204 0.030311345 0.031462 0.075494989 -0.016022955 -389.69204 0 12700 -389.69204 -389.69204 -2.1100548e-05 4.3298137e-05 0.00034401276 -0.00045061255 -389.69204 0 Loop time of 0.409406 on 1 procs for 342 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691711215 -389.69203744 -389.69203744 Force two-norm initial, final = 0.178035 7.60716e-07 Force max component initial, final = 0.114163 5.43778e-07 Final line search alpha, max atom move = 1 5.43778e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33268 | 0.33268 | 0.33268 | 0.0 | 81.26 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 8.19 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 2.55 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03227 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 12700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12700 -389.71269 -389.71269 -66.180626 -44.900925 -134.25276 -19.388195 -389.71269 0 12800 -389.71322 -389.71322 -1.3239352 -3.6432738 2.2456558 -2.5741876 -389.71322 0 12900 -389.71323 -389.71323 -0.49171485 -0.92351973 -0.083594126 -0.46803071 -389.71323 0 13000 -389.71323 -389.71323 -0.16201927 -0.46262053 0.34280317 -0.36624043 -389.71323 0 13100 -389.71323 -389.71323 0.026343147 -0.038352843 0.128969 -0.011586719 -389.71323 0 13200 -389.71323 -389.71323 -0.0045191529 -0.0045232283 -0.0041917372 -0.0048424931 -389.71323 0 13300 -389.71323 -389.71323 -0.00093775867 0.0019049739 -0.0013344885 -0.0033837615 -389.71323 0 13317 -389.71323 -389.71323 0.00016578276 0.0015620711 -0.00082464148 -0.0002400813 -389.71323 0 Loop time of 0.572 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.712687551 -389.713225691 -389.713225691 Force two-norm initial, final = 0.203512 2.20087e-06 Force max component initial, final = 0.162008 1.88488e-06 Final line search alpha, max atom move = 1 1.88488e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48346 | 0.48346 | 0.48346 | 0.0 | 84.52 Neigh | 0.011521 | 0.011521 | 0.011521 | 0.0 | 2.01 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 3.09 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.13 Other | | 0.05848 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 13317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13317 -389.74243 -389.74243 -13.514756 84.212697 -159.37181 34.614844 -389.74243 0 13400 -389.743 -389.743 0.76596768 -0.74883296 0.35349737 2.6932386 -389.743 0 13500 -389.743 -389.743 0.0086944046 0.030557403 -0.0021567024 -0.0023174874 -389.743 0 13600 -389.743 -389.743 -0.0048762008 0.018998505 -0.053098222 0.019471114 -389.743 0 13700 -389.743 -389.743 -0.00012573727 -0.00052063458 0.00028278637 -0.00013936362 -389.743 0 13800 -389.743 -389.743 9.9921165e-08 3.0775335e-07 8.9265449e-08 -9.7255304e-08 -389.743 0 13872 -389.743 -389.743 5.7322048e-09 8.8406863e-10 1.3118463e-08 3.1940829e-09 -389.743 0 Loop time of 0.522777 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 = -389.742430969 -389.742996353 -389.742996353 Force two-norm initial, final = 0.248527 2.27048e-11 Force max component initial, final = 0.1923 1.58297e-11 Final line search alpha, max atom move = 1 1.58297e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43509 | 0.43509 | 0.43509 | 0.0 | 83.23 Neigh | 0.018437 | 0.018437 | 0.018437 | 0.0 | 3.53 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 3.05 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.14 Other | | 0.05247 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 13872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13872 -389.77404 -389.77404 32.544634 197.25878 -178.79781 79.172929 -389.77404 0 13900 -389.77453 -389.77453 2.8400248 5.358128 -3.7196126 6.881559 -389.77453 0 14000 -389.77453 -389.77453 -0.30963493 0.047795704 -0.16123351 -0.81546697 -389.77453 0 14100 -389.77453 -389.77453 -0.066472546 0.043211386 -0.24234827 -0.00028075787 -389.77453 0 14200 -389.77453 -389.77453 0.0050196555 -0.04067594 0.00071439495 0.055020511 -389.77453 0 14300 -389.77453 -389.77453 -0.00068681768 0.00021100715 -0.0017984392 -0.00047302103 -389.77453 0 14400 -389.77453 -389.77453 -1.1540095e-07 6.6284887e-07 1.8812288e-07 -1.1971746e-06 -389.77453 0 14443 -389.77453 -389.77453 -2.9002662e-08 -1.9089417e-09 -5.9651264e-08 -2.5447781e-08 -389.77453 0 Loop time of 0.523321 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.774042539 -389.774532049 -389.774532049 Force two-norm initial, final = 0.350709 8.63336e-11 Force max component initial, final = 0.238004 7.19835e-11 Final line search alpha, max atom move = 1 7.19835e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 85.79 Neigh | 0.004401 | 0.004401 | 0.004401 | 0.0 | 0.84 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.13 Other | | 0.05375 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 14443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14443 -389.80052 -389.80052 43.471854 250.61749 -197.2905 77.088569 -389.80052 0 14500 -389.80085 -389.80085 0.25722113 0.41050128 0.10502224 0.25613986 -389.80085 0 14600 -389.80085 -389.80085 -0.085094032 -0.0372329 -0.029765033 -0.18828416 -389.80085 0 14633 -389.80085 -389.80085 0.053340492 0.046558725 0.026513844 0.086948907 -389.80085 0 Loop time of 0.246873 on 1 procs for 190 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.800515888 -389.800847516 -389.800847516 Force two-norm initial, final = 0.404143 0.000134647 Force max component initial, final = 0.302389 0.000104911 Final line search alpha, max atom move = 1 0.000104911 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21815 | 0.21815 | 0.21815 | 0.0 | 88.36 Neigh | 0.0057511 | 0.0057511 | 0.0057511 | 0.0 | 2.33 Comm | 0.0054157 | 0.0054157 | 0.0054157 | 0.0 | 2.19 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.09 Other | | 0.01728 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 14633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14633 -389.81514 -389.81514 23.709065 250.11811 -213.98504 34.99412 -389.81514 0 14700 -389.81528 -389.81528 -0.11670334 0.069540441 -0.16471165 -0.2549388 -389.81528 0 14800 -389.81528 -389.81528 0.2166844 0.33076979 -0.040981913 0.36026532 -389.81528 0 14900 -389.81528 -389.81528 -0.071156549 -0.062460144 -0.1045518 -0.046457707 -389.81528 0 15000 -389.81528 -389.81528 -0.0026756552 0.0044450915 0.0080334712 -0.020505528 -389.81528 0 15100 -389.81528 -389.81528 -0.00052645151 -0.00043997211 -0.00069970692 -0.00043967552 -389.81528 0 15200 -389.81528 -389.81528 -1.4967841e-07 -6.3706251e-07 1.9074866e-06 -1.7194593e-06 -389.81528 0 15300 -389.81528 -389.81528 2.9042036e-07 7.8641588e-08 6.1816638e-07 1.7445312e-07 -389.81528 0 15382 -389.81528 -389.81528 1.5712672e-09 1.90908e-08 3.6213422e-10 -1.4739132e-08 -389.81528 0 Loop time of 0.746427 on 1 procs for 749 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.815142921 -389.815276179 -389.815276179 Force two-norm initial, final = 0.401786 3.03353e-11 Force max component initial, final = 0.301796 2.30315e-11 Final line search alpha, max atom move = 1 2.30315e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63588 | 0.63588 | 0.63588 | 0.0 | 85.19 Neigh | 0.0029602 | 0.0029602 | 0.0029602 | 0.0 | 0.40 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 2.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.12 Other | | 0.0863 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 15382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15382 -389.8113 -389.8113 -2.837418 215.10192 -223.86298 0.24880266 -389.8113 0 15400 -389.81135 -389.81135 -1.663824 1.8005891 -3.9387004 -2.8533606 -389.81135 0 15477 -389.81135 -389.81135 -0.017778468 -0.060161828 0.047525604 -0.040699179 -389.81135 0 Loop time of 0.172972 on 1 procs for 95 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.81129875 -389.811349023 -389.811349023 Force two-norm initial, final = 0.374806 0.000106551 Force max component initial, final = 0.27012 7.25816e-05 Final line search alpha, max atom move = 1 7.25816e-05 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13042 | 0.13042 | 0.13042 | 0.0 | 75.40 Neigh | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.37 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 11.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.06 Other | | 0.02122 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 15477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15477 -389.78286 -389.78286 -6.410367 164.28432 -219.23005 35.714627 -389.78286 0 15500 -389.78326 -389.78326 1.4263407 2.3795507 7.6773489 -5.7778776 -389.78326 0 15600 -389.78328 -389.78328 -0.27939532 -0.44202369 0.2057316 -0.60189389 -389.78328 0 15700 -389.78328 -389.78328 0.34840274 0.036014075 0.25593035 0.75326379 -389.78328 0 15800 -389.78328 -389.78328 -0.16384392 0.13299792 -0.18425118 -0.4402785 -389.78328 0 15900 -389.78328 -389.78328 -0.0072144569 0.0061978806 -0.013000906 -0.014840345 -389.78328 0 16000 -389.78328 -389.78328 -3.3181343e-06 -4.0857002e-05 2.4890982e-05 6.0116174e-06 -389.78328 0 16100 -389.78328 -389.78328 2.6505697e-07 4.4024165e-07 3.8581252e-07 -3.0883265e-08 -389.78328 0 16121 -389.78328 -389.78328 3.5386836e-08 1.2803999e-08 -2.1647852e-08 1.1500436e-07 -389.78328 0 Loop time of 0.543115 on 1 procs for 644 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.782862093 -389.78327563 -389.78327563 Force two-norm initial, final = 0.344792 1.423e-10 Force max component initial, final = 0.26453 1.38765e-10 Final line search alpha, max atom move = 1 1.38765e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42312 | 0.42312 | 0.42312 | 0.0 | 77.91 Neigh | 0.047534 | 0.047534 | 0.047534 | 0.0 | 8.75 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 2.76 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.05673 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 16121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16121 -389.72611 -389.72611 32.961041 113.57042 -193.95485 179.26755 -389.72611 0 16200 -389.72781 -389.72781 14.652812 2.6719449 39.831744 1.4547461 -389.72781 0 16300 -389.72782 -389.72782 -0.033979082 -0.25293624 -0.89616966 1.0471686 -389.72782 0 16400 -389.72782 -389.72782 -0.81403571 0.55667641 -1.5879578 -1.4108258 -389.72782 0 16500 -389.72782 -389.72782 0.046796938 0.043866058 0.050980155 0.045544602 -389.72782 0 16600 -389.72782 -389.72782 0.0020358756 -2.767076e-05 -0.00095057977 0.0070858773 -389.72782 0 16656 -389.72782 -389.72782 0.002310435 0.0022698043 0.0037554639 0.00090603663 -389.72782 0 Loop time of 0.480879 on 1 procs for 535 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.726112388 -389.727821581 -389.727821581 Force two-norm initial, final = 0.390834 5.42281e-06 Force max component initial, final = 0.234039 4.53255e-06 Final line search alpha, max atom move = 1 4.53255e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 83.12 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 5.31 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04083 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16656 -389.64281 -389.64281 121.11479 83.196344 -146.16515 426.31318 -389.64281 0 16700 -389.64695 -389.64695 -2.5460451 -9.53027 -2.9032274 4.7953622 -389.64695 0 16800 -389.64704 -389.64704 -0.29045326 -0.039935739 -0.7970539 -0.034370159 -389.64704 0 16900 -389.64704 -389.64704 0.11740115 -0.035794312 0.21545433 0.17254342 -389.64704 0 17000 -389.64704 -389.64704 -0.0039324904 0.0072360792 -0.015743526 -0.0032900247 -389.64704 0 17100 -389.64704 -389.64704 -0.0015754143 -0.0008841233 -0.0013054634 -0.002536656 -389.64704 0 17200 -389.64704 -389.64704 -0.00034857314 -0.00028355269 -0.00036873134 -0.0003934354 -389.64704 0 17300 -389.64704 -389.64704 -6.5860985e-07 -2.6226247e-07 -1.4239404e-06 -2.8962667e-07 -389.64704 0 17400 -389.64704 -389.64704 8.0572365e-09 -3.2567591e-10 4.8598506e-08 -2.4101121e-08 -389.64704 0 17404 -389.64704 -389.64704 5.3184578e-09 5.1949675e-09 6.4579652e-09 4.3024407e-09 -389.64704 0 Loop time of 0.598893 on 1 procs for 748 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 = -389.642805688 -389.647037853 -389.647037853 Force two-norm initial, final = 0.61818 2.43592e-11 Force max component initial, final = 0.514473 7.79573e-12 Final line search alpha, max atom move = 1 7.79573e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49674 | 0.49674 | 0.49674 | 0.0 | 82.94 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 4.41 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.14 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.12 Other | | 0.05605 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 17404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17404 -389.542 -389.542 242.33044 90.473662 -81.59782 718.11549 -389.542 0 17500 -389.54956 -389.54956 -4.248146 -4.8418025 -6.5245597 -1.3780757 -389.54956 0 17600 -389.54959 -389.54959 0.066724455 -0.71083423 -0.26406243 1.17507 -389.54959 0 17700 -389.54959 -389.54959 0.35646778 0.57327488 0.21829151 0.27783695 -389.54959 0 17800 -389.54959 -389.54959 0.72584712 -0.028654386 1.6784227 0.52777305 -389.54959 0 17900 -389.54959 -389.54959 0.16480915 0.252388 0.17190067 0.070138786 -389.54959 0 18000 -389.54959 -389.54959 0.021773062 0.12271958 5.2196214e-05 -0.057452592 -389.54959 0 18100 -389.54959 -389.54959 0.0017241886 -0.014381977 0.057018164 -0.037463621 -389.54959 0 18200 -389.54959 -389.54959 -5.3121936e-06 9.1544181e-05 -0.00012898751 2.1506752e-05 -389.54959 0 18300 -389.54959 -389.54959 -6.1591477e-08 3.3790671e-07 -4.5958959e-07 -6.3091553e-08 -389.54959 0 18355 -389.54959 -389.54959 -1.3637236e-08 3.3931005e-08 -4.7707282e-08 -2.7135429e-08 -389.54959 0 Loop time of 0.741338 on 1 procs for 951 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.542004901 -389.549589634 -389.549589634 Force two-norm initial, final = 0.94954 8.1623e-11 Force max component initial, final = 0.866829 5.76112e-11 Final line search alpha, max atom move = 1 5.76112e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61646 | 0.61646 | 0.61646 | 0.0 | 83.15 Neigh | 0.033283 | 0.033283 | 0.033283 | 0.0 | 4.49 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 3.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.12 Other | | 0.06762 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 18355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18355 -389.43778 -389.43778 348.44223 119.49975 -18.70579 944.53273 -389.43778 0 18400 -389.44769 -389.44769 -26.309007 -94.030253 -49.093036 64.196267 -389.44769 0 18500 -389.44807 -389.44807 -3.5166777 -5.0660445 3.0577843 -8.5417729 -389.44807 0 18600 -389.44808 -389.44808 0.65509887 1.1858686 1.0291784 -0.24975031 -389.44808 0 18700 -389.44808 -389.44808 0.11007734 -0.65963112 0.44388075 0.5459824 -389.44808 0 18800 -389.44808 -389.44808 -0.11646522 -0.54040038 0.37770109 -0.18669638 -389.44808 0 18900 -389.44808 -389.44808 -0.025311747 -0.078769808 0.040242244 -0.037407677 -389.44808 0 19000 -389.44808 -389.44808 -0.024281639 -0.0068879499 0.022928741 -0.08888571 -389.44808 0 19100 -389.44808 -389.44808 -0.0040621708 -0.0066645778 -0.0019892667 -0.0035326679 -389.44808 0 19200 -389.44808 -389.44808 -4.9155851e-05 0.00025440836 -0.00051046032 0.0001085844 -389.44808 0 19300 -389.44808 -389.44808 -7.9502518e-08 -9.851869e-07 6.0039679e-07 1.4628256e-07 -389.44808 0 19303 -389.44808 -389.44808 9.7223897e-08 1.1263602e-07 2.6171257e-08 1.5286442e-07 -389.44808 0 Loop time of 0.736546 on 1 procs for 948 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 = -389.437778746 -389.448079527 -389.448079527 Force two-norm initial, final = 1.22021 7.7427e-10 Force max component initial, final = 1.14061 1.84604e-10 Final line search alpha, max atom move = 1 1.84604e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61756 | 0.61756 | 0.61756 | 0.0 | 83.85 Neigh | 0.028811 | 0.028811 | 0.028811 | 0.0 | 3.91 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.97 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.13 Other | | 0.06716 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 19303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19303 -389.34169 -389.34169 367.97378 95.109891 6.8840281 1001.9274 -389.34169 0 19400 -389.35215 -389.35215 -12.337501 -15.549865 12.461264 -33.923902 -389.35215 0 19500 -389.35226 -389.35226 3.6162594 10.919724 3.9629707 -4.0339168 -389.35226 0 19600 -389.35226 -389.35226 -1.650971 0.27830677 -2.9546922 -2.2765274 -389.35226 0 19700 -389.35226 -389.35226 0.95679944 0.18413162 1.6304784 1.0557883 -389.35226 0 19800 -389.35226 -389.35226 -0.021747292 0.045436378 -0.081298658 -0.029379596 -389.35226 0 19900 -389.35226 -389.35226 0.0042602257 0.0094267335 0.0048801779 -0.0015262343 -389.35226 0 20000 -389.35226 -389.35226 0.0068806054 0.0012721434 0.017634664 0.0017350086 -389.35226 0 20100 -389.35226 -389.35226 -8.4582082e-06 7.8655255e-06 -2.194921e-05 -1.129094e-05 -389.35226 0 20135 -389.35226 -389.35226 2.3896577e-06 1.6852129e-06 1.4145928e-06 4.0691675e-06 -389.35226 0 Loop time of 0.699155 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 = -389.341691593 -389.352262699 -389.352262699 Force two-norm initial, final = 1.2839 9.28743e-09 Force max component initial, final = 1.21061 4.9169e-09 Final line search alpha, max atom move = 1 4.9169e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5629 | 0.5629 | 0.5629 | 0.0 | 80.51 Neigh | 0.049781 | 0.049781 | 0.049781 | 0.0 | 7.12 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.17 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.12 Other | | 0.06327 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 127 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 : 20135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20135 -389.25532 -389.25532 287.82006 -35.743916 -22.859782 922.06389 -389.25532 0 20200 -389.2639 -389.2639 -12.867578 -34.475563 -0.63176047 -3.4954109 -389.2639 0 20300 -389.26416 -389.26416 -0.31035548 -1.5303271 6.18893 -5.5896694 -389.26416 0 20400 -389.26416 -389.26416 3.0228803 4.5942761 0.47726121 3.9971036 -389.26416 0 20500 -389.26416 -389.26416 -0.0042339785 0.0093776493 0.018977164 -0.041056749 -389.26416 0 20600 -389.26416 -389.26416 -0.0046891622 0.01450231 -0.019804566 -0.0087652307 -389.26416 0 20700 -389.26416 -389.26416 -3.830011e-05 -0.00027655664 7.2001067e-05 8.9655243e-05 -389.26416 0 20735 -389.26416 -389.26416 1.6396833e-06 -1.8776772e-05 2.3804019e-05 -1.0819746e-07 -389.26416 0 Loop time of 0.487966 on 1 procs for 600 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 = -389.25532039 -389.264164378 -389.264164378 Force two-norm initial, final = 1.17806 6.49593e-08 Force max component initial, final = 1.11477 2.87918e-08 Final line search alpha, max atom move = 1 2.87918e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 78.85 Neigh | 0.045306 | 0.045306 | 0.045306 | 0.0 | 9.28 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 3.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04163 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 20735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20735 -389.1747 -389.1747 198.58984 -171.78148 -52.071343 819.62233 -389.1747 0 20800 -389.18148 -389.18148 -17.634642 -26.977436 11.922455 -37.848946 -389.18148 0 20900 -389.18168 -389.18168 -20.459462 -23.131798 -12.664414 -25.582175 -389.18168 0 21000 -389.18169 -389.18169 0.02571489 0.055929768 -0.028257168 0.049472069 -389.18169 0 21100 -389.18169 -389.18169 0.016093147 -0.012381164 0.00067518407 0.059985422 -389.18169 0 21160 -389.18169 -389.18169 0.00034865319 -0.0064577674 0.0058831748 0.0016205523 -389.18169 0 Loop time of 0.366059 on 1 procs for 425 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 = -389.17469588 -389.181692838 -389.181692838 Force two-norm initial, final = 1.06826 1.10985e-05 Force max component initial, final = 0.991404 7.81532e-06 Final line search alpha, max atom move = 1 7.81532e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27756 | 0.27756 | 0.27756 | 0.0 | 75.82 Neigh | 0.044542 | 0.044542 | 0.044542 | 0.0 | 12.17 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 3.39 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.11 Other | | 0.03107 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 121 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 : 21160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21160 -389.09916 -389.09916 178.77629 -187.21597 -25.549778 749.09461 -389.09916 0 21200 -389.10466 -389.10466 28.277135 88.404259 4.9460582 -8.5189121 -389.10466 0 21300 -389.10499 -389.10499 0.34406258 -9.2281422 -9.6318299 19.89216 -389.10499 0 21400 -389.10499 -389.10499 0.41425332 0.27716448 0.90660554 0.05898994 -389.10499 0 21500 -389.10499 -389.10499 -0.59339514 -0.309456 -0.63567618 -0.83505323 -389.10499 0 21600 -389.10499 -389.10499 0.0029028293 -0.018946894 0.014513664 0.013141719 -389.10499 0 21700 -389.10499 -389.10499 0.0016084352 0.005487485 0.0012489285 -0.0019111079 -389.10499 0 21800 -389.10499 -389.10499 0.00014044182 7.6421753e-05 0.00017252625 0.00017237745 -389.10499 0 21900 -389.10499 -389.10499 -4.5944127e-06 -9.0356943e-06 -7.5533196e-07 -3.9922119e-06 -389.10499 0 21973 -389.10499 -389.10499 -2.2902518e-09 -1.3466089e-09 -2.4591218e-09 -3.0650247e-09 -389.10499 0 Loop time of 0.641905 on 1 procs for 813 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 = -389.099155371 -389.104993512 -389.104993512 Force two-norm initial, final = 0.981432 8.06987e-12 Force max component initial, final = 0.90645 3.70863e-12 Final line search alpha, max atom move = 1 3.70863e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52468 | 0.52468 | 0.52468 | 0.0 | 81.74 Neigh | 0.036116 | 0.036116 | 0.036116 | 0.0 | 5.63 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 3.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.13 Other | | 0.05977 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 21973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21973 -389.03259 -389.03259 203.79843 -109.99872 31.602248 689.79176 -389.03259 0 22000 -389.03701 -389.03701 -75.592875 -137.04331 4.2769645 -94.012277 -389.03701 0 22100 -389.03756 -389.03756 -3.0846975 -1.954521 -6.2279241 -1.0716475 -389.03756 0 22200 -389.03756 -389.03756 0.12115397 -0.99072311 1.0285433 0.32564168 -389.03756 0 22300 -389.03756 -389.03756 -0.65435983 0.32260999 -0.2272154 -2.0584741 -389.03756 0 22400 -389.03756 -389.03756 -0.052751891 -0.045366609 -0.14603396 0.033144898 -389.03756 0 22500 -389.03756 -389.03756 -8.9633433e-05 -0.00013517333 0.0009750184 -0.0011087454 -389.03756 0 22600 -389.03756 -389.03756 0.00048065147 0.00044469584 0.000952895 4.4363577e-05 -389.03756 0 22700 -389.03756 -389.03756 -1.0599237e-08 -5.483508e-07 6.1949045e-07 -1.0293736e-07 -389.03756 0 22800 -389.03756 -389.03756 -9.056865e-08 -1.0868457e-07 -9.4862417e-08 -6.815896e-08 -389.03756 0 22870 -389.03756 -389.03756 -1.4923845e-09 -1.7730753e-09 -4.0787379e-09 1.3746596e-09 -389.03756 0 Loop time of 0.683614 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032590014 -389.037557841 -389.037557841 Force two-norm initial, final = 0.887859 6.98568e-12 Force max component initial, final = 0.835016 4.93919e-12 Final line search alpha, max atom move = 1 4.93919e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 83.42 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 3.97 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 3.13 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.13 Other | | 0.06369 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 22870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22870 -388.97898 -388.97898 220.35246 -23.458047 75.260907 609.25453 -388.97898 0 22900 -388.9826 -388.9826 -7.1281288 17.620364 -18.429521 -20.57523 -388.9826 0 23000 -388.98293 -388.98293 1.2613978 1.9841102 -0.43121544 2.2312987 -388.98293 0 23100 -388.98293 -388.98293 0.58187213 0.16483982 1.1680457 0.41273089 -388.98293 0 23200 -388.98293 -388.98293 0.054819036 0.14243525 -0.028257245 0.050279103 -388.98293 0 23300 -388.98293 -388.98293 -0.0025367371 -0.019622226 -0.044558987 0.056571001 -388.98293 0 23400 -388.98293 -388.98293 -0.0016503644 -0.0018197416 -0.0018338322 -0.0012975195 -388.98293 0 23500 -388.98293 -388.98293 -9.6584166e-06 -2.2619591e-05 -1.1934768e-05 5.5791084e-06 -388.98293 0 23600 -388.98293 -388.98293 -1.8003786e-05 -1.8495172e-05 -2.0560902e-05 -1.4955284e-05 -388.98293 0 23651 -388.98293 -388.98293 -4.2263915e-09 1.0028759e-08 -1.2100746e-08 -1.0607188e-08 -388.98293 0 Loop time of 0.658919 on 1 procs for 781 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978984808 -388.982933649 -388.982933649 Force two-norm initial, final = 0.779285 9.105e-11 Force max component initial, final = 0.737843 2.08207e-11 Final line search alpha, max atom move = 1 2.08207e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 82.65 Neigh | 0.028335 | 0.028335 | 0.028335 | 0.0 | 4.30 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 3.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.12 Other | | 0.06457 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 75 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 : 23651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23651 -388.93977 -388.93977 209.60163 41.228665 85.16434 502.41188 -388.93977 0 23700 -388.94239 -388.94239 5.9682205 30.795764 -44.352337 31.461234 -388.94239 0 23800 -388.94256 -388.94256 -2.486599 -1.6780016 -4.1958088 -1.5859866 -388.94256 0 23900 -388.94256 -388.94256 -0.0050595881 0.011601142 -0.07090239 0.044122484 -388.94256 0 24000 -388.94256 -388.94256 -0.0072543209 -0.0070828327 -0.012409946 -0.0022701841 -388.94256 0 24100 -388.94256 -388.94256 0.0003607183 -0.0010938642 -8.5476361e-06 0.0021845667 -388.94256 0 24200 -388.94256 -388.94256 2.2321499e-05 4.2597795e-05 -1.0468667e-05 3.4835368e-05 -388.94256 0 24300 -388.94256 -388.94256 1.3739117e-08 1.9664308e-08 1.7506706e-08 4.0463367e-09 -388.94256 0 24400 -388.94256 -388.94256 3.4795445e-10 3.3669363e-09 1.4192904e-09 -3.7423634e-09 -388.94256 0 24403 -388.94256 -388.94256 -9.6007208e-12 3.3589404e-12 -1.4093066e-09 1.3771455e-09 -388.94256 0 Loop time of 0.565378 on 1 procs for 752 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 = -388.939771697 -388.942556731 -388.942556731 Force two-norm initial, final = 0.647835 8.26176e-12 Force max component initial, final = 0.608724 2.09839e-12 Final line search alpha, max atom move = 1 2.09839e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46016 | 0.46016 | 0.46016 | 0.0 | 81.39 Neigh | 0.033969 | 0.033969 | 0.033969 | 0.0 | 6.01 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 3.24 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Other | | 0.05212 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 24403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24403 -388.91474 -388.91474 187.65747 102.60251 71.834387 388.53553 -388.91474 0 24500 -388.91646 -388.91646 5.1613041 8.4803546 -3.8766303 10.880188 -388.91646 0 24600 -388.91649 -388.91649 0.33315719 1.1792559 0.62107142 -0.80085574 -388.91649 0 24700 -388.91649 -388.91649 0.41865223 0.34621526 0.33343749 0.57630395 -388.91649 0 24800 -388.91649 -388.91649 0.048327054 -0.14521454 -0.13676755 0.42696325 -388.91649 0 24900 -388.91649 -388.91649 5.6316098e-05 -0.0026880153 -0.0032789365 0.0061359001 -388.91649 0 24967 -388.91649 -388.91649 2.2946979e-06 0.00023432219 -0.00010531754 -0.00012212055 -388.91649 0 Loop time of 0.447539 on 1 procs for 564 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 = -388.914742906 -388.916489514 -388.916489514 Force two-norm initial, final = 0.516151 3.46137e-07 Force max component initial, final = 0.470947 2.84108e-07 Final line search alpha, max atom move = 1 2.84108e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36665 | 0.36665 | 0.36665 | 0.0 | 81.92 Neigh | 0.024771 | 0.024771 | 0.024771 | 0.0 | 5.53 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04161 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 24967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24967 -388.90248 -388.90248 148.15424 132.28667 43.424649 268.7514 -388.90248 0 25000 -388.90328 -388.90328 -4.765676 -4.5949756 -6.8993742 -2.8026782 -388.90328 0 25100 -388.90335 -388.90335 1.393433 0.41372281 -0.16122185 3.927798 -388.90335 0 25200 -388.90335 -388.90335 -0.12422386 -0.40833597 0.25738673 -0.22172233 -388.90335 0 25300 -388.90335 -388.90335 0.05675172 -0.10889884 0.1471723 0.1319817 -388.90335 0 25400 -388.90335 -388.90335 0.14424608 0.12295031 0.16125094 0.14853698 -388.90335 0 25500 -388.90335 -388.90335 -0.0009756222 -0.00082204179 -0.00093553444 -0.0011692904 -388.90335 0 25600 -388.90335 -388.90335 4.1208549e-06 1.2569472e-05 1.4908946e-05 -1.5115853e-05 -388.90335 0 25700 -388.90335 -388.90335 -1.513843e-07 -1.8183699e-07 -1.1371591e-07 -1.5859999e-07 -388.90335 0 25800 -388.90335 -388.90335 -8.1713317e-08 -1.2801587e-07 -3.4350371e-08 -8.2773712e-08 -388.90335 0 25900 -388.90335 -388.90335 -1.8890335e-08 -3.6374555e-08 -2.1643022e-08 1.3465727e-09 -388.90335 0 25933 -388.90335 -388.90335 2.5396547e-08 2.3061655e-08 8.6190616e-09 4.4508924e-08 -388.90335 0 Loop time of 0.730932 on 1 procs for 966 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902478011 -388.903350864 -388.903350864 Force two-norm initial, final = 0.38091 6.25566e-11 Force max component initial, final = 0.325871 5.3973e-11 Final line search alpha, max atom move = 1 5.3973e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61936 | 0.61936 | 0.61936 | 0.0 | 84.74 Neigh | 0.019167 | 0.019167 | 0.019167 | 0.0 | 2.62 Comm | 0.022094 | 0.022094 | 0.022094 | 0.0 | 3.02 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.14 Other | | 0.06911 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 25933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25933 -388.89876 -388.89876 81.669401 91.212208 14.067563 139.72843 -388.89876 0 26000 -388.899 -388.899 -0.60080608 -0.91178477 0.16884482 -1.0594783 -388.899 0 26100 -388.899 -388.899 1.3263579 0.16544148 2.1781564 1.6354759 -388.899 0 26200 -388.899 -388.899 -0.041051212 0.16548916 -0.28543123 -0.0032115728 -388.899 0 26300 -388.899 -388.899 -0.00037158153 0.0018626815 0.00093606318 -0.0039134893 -388.899 0 26400 -388.899 -388.899 -0.0005920769 -0.00065155047 -0.0006344337 -0.00049024655 -388.899 0 26500 -388.899 -388.899 -1.1989886e-05 -1.1811283e-05 -1.2773448e-05 -1.1384929e-05 -388.899 0 26600 -388.899 -388.899 -2.4394005e-09 -1.8712285e-08 -1.3091361e-08 2.4485444e-08 -388.899 0 26664 -388.899 -388.899 -1.4973179e-08 -4.5132384e-08 -1.1083126e-09 1.321159e-09 -388.899 0 Loop time of 0.539826 on 1 procs for 731 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 = -388.898757843 -388.899003538 -388.899003538 Force two-norm initial, final = 0.210041 5.58716e-11 Force max component initial, final = 0.169471 5.47443e-11 Final line search alpha, max atom move = 1 5.47443e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45421 | 0.45421 | 0.45421 | 0.0 | 84.14 Neigh | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.34 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 3.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.13 Other | | 0.05042 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 26664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26664 -388.8986 -388.8986 10.344475 19.934038 -6.8909865 17.990372 -388.8986 0 26700 -388.89861 -388.89861 -0.24282527 -0.2241068 -0.1775316 -0.3268374 -388.89861 0 26800 -388.89861 -388.89861 0.20107686 0.16470933 0.13958169 0.29893956 -388.89861 0 26900 -388.89861 -388.89861 -0.11230927 -0.16430419 -0.04977285 -0.12285076 -388.89861 0 27000 -388.89861 -388.89861 0.025059955 0.021386242 0.074376514 -0.020582892 -388.89861 0 27002 -388.89861 -388.89861 0.0027687917 -0.012310048 0.0010135543 0.019602869 -388.89861 0 Loop time of 0.254063 on 1 procs for 338 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 = -388.89860333 -388.898607703 -388.898607703 Force two-norm initial, final = 0.034342 4.07004e-05 Force max component initial, final = 0.0241806 2.3779e-05 Final line search alpha, max atom move = 1 2.3779e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21812 | 0.21812 | 0.21812 | 0.0 | 85.85 Neigh | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.98 Comm | 0.0077388 | 0.0077388 | 0.0077388 | 0.0 | 3.05 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.15 Other | | 0.02526 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27002 -388.90117 -388.90117 -55.759716 -44.932092 -23.752557 -98.594498 -388.90117 0 27100 -388.9013 -388.9013 -1.2467109 -4.4834141 -1.767544 2.5108256 -388.9013 0 27194 -388.9013 -388.9013 0.074094197 0.092660772 0.06854032 0.061081498 -388.9013 0 Loop time of 0.156468 on 1 procs for 192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901174046 -388.901300037 -388.901300037 Force two-norm initial, final = 0.139584 0.000187009 Force max component initial, final = 0.1196 0.000112394 Final line search alpha, max atom move = 1 0.000112394 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12524 | 0.12524 | 0.12524 | 0.0 | 80.04 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 7.34 Comm | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 3.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.12 Other | | 0.01448 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 27194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27194 -388.91052 -388.91052 -123.1355 -99.28586 -44.680458 -225.44017 -388.91052 0 27200 -388.9109 -388.9109 21.107233 33.033017 23.182597 7.1060849 -388.9109 0 27300 -388.91116 -388.91116 0.25055087 0.88379268 -0.26590331 0.13376325 -388.91116 0 27400 -388.91117 -388.91117 -0.85750273 -1.1117564 0.14610139 -1.6068532 -388.91117 0 27500 -388.91117 -388.91117 0.80417368 0.87782352 -0.11282052 1.647518 -388.91117 0 27600 -388.91117 -388.91117 0.065564778 -0.23698866 0.58508115 -0.15139816 -388.91117 0 27700 -388.91117 -388.91117 0.0037217048 0.0014773521 0.004425 0.0052627624 -388.91117 0 27792 -388.91117 -388.91117 0.0066666682 0.0084352889 0.0036837793 0.0078809362 -388.91117 0 Loop time of 0.458093 on 1 procs for 598 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 = -388.910524663 -388.911166419 -388.911166419 Force two-norm initial, final = 0.314578 1.48231e-05 Force max component initial, final = 0.273443 1.02296e-05 Final line search alpha, max atom move = 1 1.02296e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37563 | 0.37563 | 0.37563 | 0.0 | 82.00 Neigh | 0.024125 | 0.024125 | 0.024125 | 0.0 | 5.27 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04247 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 27792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27792 -388.93162 -388.93162 -172.88653 -99.319572 -70.069403 -349.27061 -388.93162 0 27800 -388.93252 -388.93252 -39.718037 -230.50339 -24.464455 135.81373 -388.93252 0 27900 -388.93306 -388.93306 -7.3284911 -5.5500176 -15.665823 -0.76963262 -388.93306 0 28000 -388.93309 -388.93309 1.1077899 0.87642389 2.3161412 0.13080461 -388.93309 0 28100 -388.93309 -388.93309 0.053741194 0.36949673 0.63018547 -0.83845862 -388.93309 0 28200 -388.93309 -388.93309 0.026002526 -0.079078598 0.064712799 0.092373378 -388.93309 0 28300 -388.93309 -388.93309 0.01937406 0.092159979 -0.096236598 0.062198799 -388.93309 0 28400 -388.93309 -388.93309 0.042970892 0.089858904 0.025078846 0.013974926 -388.93309 0 28412 -388.93309 -388.93309 0.022463767 0.023658296 0.045238567 -0.0015055604 -388.93309 0 Loop time of 0.495384 on 1 procs for 620 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931618434 -388.933088889 -388.933088889 Force two-norm initial, final = 0.465389 6.62925e-05 Force max component initial, final = 0.423541 5.48414e-05 Final line search alpha, max atom move = 1 5.48414e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39741 | 0.39741 | 0.39741 | 0.0 | 80.22 Neigh | 0.040144 | 0.040144 | 0.040144 | 0.0 | 8.10 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.16 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.11 Other | | 0.04152 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 28412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28412 -388.9667 -388.9667 -194.04903 -48.085478 -89.293251 -444.76838 -388.9667 0 28500 -388.96901 -388.96901 10.121245 9.5945527 8.4253084 12.343874 -388.96901 0 28600 -388.96903 -388.96903 3.628661 3.5673238 6.9002782 0.418381 -388.96903 0 28700 -388.96903 -388.96903 0.63320013 0.24276538 1.2855815 0.37125353 -388.96903 0 28800 -388.96903 -388.96903 -0.14891122 -0.80507946 0.54805049 -0.18970468 -388.96903 0 28900 -388.96903 -388.96903 0.02253548 -0.12045545 0.13276504 0.055296849 -388.96903 0 29000 -388.96903 -388.96903 0.010010017 0.026333306 -0.0031822625 0.0068790086 -388.96903 0 29100 -388.96903 -388.96903 0.0072422997 0.02106886 6.0922523e-05 0.00059711617 -388.96903 0 29116 -388.96903 -388.96903 -4.0674981e-08 0.00069348206 0.033464174 -0.034157778 -388.96903 0 Loop time of 0.560039 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966699302 -388.96903329 -388.96903329 Force two-norm initial, final = 0.576033 5.81994e-05 Force max component initial, final = 0.539162 4.14037e-05 Final line search alpha, max atom move = 1 4.14037e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44938 | 0.44938 | 0.44938 | 0.0 | 80.24 Neigh | 0.040719 | 0.040719 | 0.040719 | 0.0 | 7.27 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.23 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05105 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 29116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29116 -389.01513 -389.01513 -195.48877 19.25869 -93.230013 -512.495 -389.01513 0 29200 -389.01821 -389.01821 24.7067 4.241749 28.421996 41.456354 -389.01821 0 29300 -389.01826 -389.01826 -1.1717661 0.038897778 2.0652569 -5.619453 -389.01826 0 29400 -389.01826 -389.01826 0.027195308 -0.048719624 -0.020459622 0.15076517 -389.01826 0 29500 -389.01827 -389.01827 -0.0043275539 -0.0016322914 -0.012502774 0.0011524034 -389.01827 0 29600 -389.01827 -389.01827 0.0087355275 -0.00077462611 0.022841279 0.0041399294 -389.01827 0 29655 -389.01827 -389.01827 0.0064681455 0.007706556 0.004300788 0.0073970925 -389.01827 0 Loop time of 0.453872 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015134333 -389.018265179 -389.018265179 Force two-norm initial, final = 0.660758 1.40273e-05 Force max component initial, final = 0.621022 9.33453e-06 Final line search alpha, max atom move = 1 9.33453e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33385 | 0.33385 | 0.33385 | 0.0 | 73.56 Neigh | 0.065742 | 0.065742 | 0.065742 | 0.0 | 14.48 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 3.52 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.11 Other | | 0.03771 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29655 -389.07478 -389.07478 -187.03449 88.3141 -73.799899 -575.61768 -389.07478 0 29700 -389.07857 -389.07857 6.5327935 11.210818 7.9312884 0.45627401 -389.07857 0 29800 -389.07873 -389.07873 -4.0290094 -8.5697319 2.3375201 -5.8548164 -389.07873 0 29900 -389.07874 -389.07874 0.70554336 1.2022234 0.75599715 0.15840957 -389.07874 0 30000 -389.07874 -389.07874 0.91308333 0.88034706 0.4885882 1.3703147 -389.07874 0 30100 -389.07874 -389.07874 -0.010861227 -0.049331671 -0.018029236 0.034777225 -389.07874 0 30200 -389.07874 -389.07874 -0.0020427745 0.020044567 0.0099500499 -0.03612294 -389.07874 0 30300 -389.07874 -389.07874 0.0011843602 0.00020713874 0.001906649 0.0014392929 -389.07874 0 30400 -389.07874 -389.07874 -8.3211272e-05 -0.00021464183 -0.00025840189 0.00022340991 -389.07874 0 30489 -389.07874 -389.07874 -5.0764641e-07 -2.7387023e-07 -8.1100817e-07 -4.3806084e-07 -389.07874 0 Loop time of 0.641943 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 = -389.074784564 -389.078737954 -389.078737954 Force two-norm initial, final = 0.745194 1.17015e-09 Force max component initial, final = 0.697237 9.82091e-10 Final line search alpha, max atom move = 1 9.82091e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5367 | 0.5367 | 0.5367 | 0.0 | 83.61 Neigh | 0.023898 | 0.023898 | 0.023898 | 0.0 | 3.72 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.13 Other | | 0.06067 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 30489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30489 -389.1424 -389.1424 -180.85508 155.91162 -29.754177 -668.72267 -389.1424 0 30500 -389.14642 -389.14642 134.66029 214.75725 60.049977 129.17365 -389.14642 0 30600 -389.14744 -389.14744 1.4460887 2.5826577 2.2791302 -0.52352193 -389.14744 0 30700 -389.14746 -389.14746 0.065421177 0.52372523 -0.2367343 -0.0907274 -389.14746 0 30800 -389.14746 -389.14746 0.00037972329 0.0011360876 0.00018425757 -0.00018117532 -389.14746 0 30900 -389.14746 -389.14746 1.1534796e-07 -7.8232691e-06 5.4418416e-06 2.7274713e-06 -389.14746 0 31000 -389.14746 -389.14746 1.6495087e-07 1.7672399e-07 1.3474159e-07 1.8338704e-07 -389.14746 0 31079 -389.14746 -389.14746 4.2561818e-10 5.5916789e-09 -4.5152889e-09 2.0046458e-10 -389.14746 0 Loop time of 0.4544 on 1 procs for 590 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 = -389.142395452 -389.147462665 -389.147462665 Force two-norm initial, final = 0.868646 1.32651e-11 Force max component initial, final = 0.809705 6.76697e-12 Final line search alpha, max atom move = 1 6.76697e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37567 | 0.37567 | 0.37567 | 0.0 | 82.67 Neigh | 0.022162 | 0.022162 | 0.022162 | 0.0 | 4.88 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.12 Other | | 0.04186 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 31079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31079 -389.21575 -389.21575 -220.88011 160.94573 9.8191405 -833.4052 -389.21575 0 31100 -389.22153 -389.22153 110.30629 -22.210425 288.11912 65.010177 -389.22153 0 31200 -389.22283 -389.22283 5.8862875 1.8390075 8.0500235 7.7698316 -389.22283 0 31300 -389.22293 -389.22293 0.83446705 -2.8913659 1.2519156 4.1428515 -389.22293 0 31400 -389.22293 -389.22293 0.38700023 0.72208655 0.6527238 -0.21380964 -389.22293 0 31500 -389.22293 -389.22293 -0.026957355 0.00011695624 -0.14704406 0.066055036 -389.22293 0 31600 -389.22293 -389.22293 0.051365976 0.056379089 0.027303505 0.070415334 -389.22293 0 31700 -389.22293 -389.22293 -0.0014961932 -0.00014663097 -0.0033931423 -0.00094880639 -389.22293 0 31800 -389.22293 -389.22293 -0.0003721164 0.0022323624 0.0040942797 -0.0074429913 -389.22293 0 31871 -389.22293 -389.22293 8.3121494e-07 6.2095457e-07 1.0434812e-06 8.2920908e-07 -389.22293 0 Loop time of 0.633269 on 1 procs for 792 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 = -389.215748597 -389.222929302 -389.222929302 Force two-norm initial, final = 1.06511 8.93584e-09 Force max component initial, final = 1.00871 1.99402e-09 Final line search alpha, max atom move = 1 1.99402e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 80.61 Neigh | 0.042242 | 0.042242 | 0.042242 | 0.0 | 6.67 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 3.29 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.04 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.12 Other | | 0.0587 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 31871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31871 -389.29775 -389.29775 -336.84801 46.737182 1.1573686 -1058.4386 -389.29775 0 31900 -389.30689 -389.30689 -88.936351 22.462573 -188.89799 -100.37364 -389.30689 0 32000 -389.3086 -389.3086 -7.5643927 2.3321811 -10.737625 -14.287734 -389.3086 0 32100 -389.30861 -389.30861 -0.90120207 -1.0368755 -0.74205853 -0.92467218 -389.30861 0 32200 -389.30861 -389.30861 0.053318219 0.05204656 0.062069037 0.045839061 -389.30861 0 32300 -389.30861 -389.30861 0.00024832077 0.00014409193 0.00010961998 0.0004912504 -389.30861 0 32400 -389.30861 -389.30861 -8.2562246e-06 -8.9450113e-06 -8.9783779e-06 -6.8452847e-06 -389.30861 0 32500 -389.30861 -389.30861 -2.0035413e-08 -1.2108593e-08 9.7589645e-10 -4.8973542e-08 -389.30861 0 32562 -389.30861 -389.30861 1.9456795e-09 2.4792156e-09 7.631773e-10 2.5946456e-09 -389.30861 0 Loop time of 0.515947 on 1 procs for 691 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297746569 -389.308605434 -389.308605434 Force two-norm initial, final = 1.32309 6.96615e-12 Force max component initial, final = 1.28045 3.139e-12 Final line search alpha, max atom move = 1 3.139e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 82.20 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 5.22 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.13 Other | | 0.04776 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 32562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32562 -389.39657 -389.39657 -467.34954 -117.23551 -42.063235 -1242.7499 -389.39657 0 32600 -389.40906 -389.40906 -19.112523 -51.839295 102.22472 -107.72299 -389.40906 0 32700 -389.4109 -389.4109 6.3910867 43.004736 -29.184791 5.3533155 -389.4109 0 32800 -389.41101 -389.41101 -0.27393377 1.9197791 0.90809133 -3.6496717 -389.41101 0 32900 -389.41101 -389.41101 0.95619566 -0.1415607 2.4525309 0.55761681 -389.41101 0 33000 -389.41102 -389.41102 0.44326437 0.18754439 0.7296518 0.41259693 -389.41102 0 33100 -389.41102 -389.41102 0.0013724666 0.015595827 -0.012881973 0.0014035453 -389.41102 0 33200 -389.41102 -389.41102 0.0010441672 0.0036254594 -0.00018613819 -0.00030681973 -389.41102 0 33300 -389.41102 -389.41102 -3.3156994e-07 0.00010721007 -4.6900987e-05 -6.130379e-05 -389.41102 0 33400 -389.41102 -389.41102 -1.8137674e-07 -2.1235987e-07 -1.262527e-07 -2.0551763e-07 -389.41102 0 33409 -389.41102 -389.41102 8.7276163e-09 -1.1309847e-09 2.6227715e-08 1.0861186e-09 -389.41102 0 Loop time of 0.660589 on 1 procs for 847 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 = -389.396566573 -389.411016656 -389.411016656 Force two-norm initial, final = 1.55723 3.44086e-11 Force max component initial, final = 1.50236 3.16813e-11 Final line search alpha, max atom move = 1 3.16813e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52695 | 0.52695 | 0.52695 | 0.0 | 79.77 Neigh | 0.051211 | 0.051211 | 0.051211 | 0.0 | 7.75 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.40 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.13 Other | | 0.059 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 141 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 : 33409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33409 -389.51489 -389.51489 -508.43888 -190.86487 -41.715071 -1292.7367 -389.51489 0 33500 -389.53 -389.53 -27.66331 -17.586701 -84.805098 19.401868 -389.53 0 33600 -389.53011 -389.53011 -17.494674 -11.83901 -35.166168 -5.478844 -389.53011 0 33700 -389.53012 -389.53012 -0.99900891 1.186083 -1.3133275 -2.8697823 -389.53012 0 33800 -389.53013 -389.53013 0.75577377 0.74677525 1.2220318 0.29851425 -389.53013 0 33900 -389.53013 -389.53013 1.1292387 1.7860289 1.47461 0.12707727 -389.53013 0 34000 -389.53013 -389.53013 0.0074582084 0.019076112 0.030374481 -0.027075968 -389.53013 0 34100 -389.53013 -389.53013 0.0027714998 -0.0023651317 -0.00047253737 0.011152169 -389.53013 0 34200 -389.53013 -389.53013 5.0221469e-06 4.5983733e-05 5.7770746e-05 -8.8688038e-05 -389.53013 0 34300 -389.53013 -389.53013 -9.7276399e-09 3.2337431e-09 7.2106937e-08 -1.045236e-07 -389.53013 0 34400 -389.53013 -389.53013 -2.2846249e-08 -1.0015956e-08 -1.5381773e-08 -4.3141018e-08 -389.53013 0 34403 -389.53013 -389.53013 1.3470304e-08 4.5676135e-09 -1.8831912e-09 3.7726489e-08 -389.53013 0 Loop time of 0.747372 on 1 procs for 994 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514893395 -389.530126599 -389.530126599 Force two-norm initial, final = 1.63153 4.89482e-11 Force max component initial, final = 1.56142 4.55658e-11 Final line search alpha, max atom move = 1 4.55658e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60028 | 0.60028 | 0.60028 | 0.0 | 80.32 Neigh | 0.052028 | 0.052028 | 0.052028 | 0.0 | 6.96 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 3.29 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.03 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.12 Other | | 0.06935 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 146 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 : 34403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34403 -389.64254 -389.64254 -468.87032 -195.70664 15.109394 -1226.0137 -389.64254 0 34500 -389.65579 -389.65579 -3.3582231 -6.215916 -49.629373 45.77062 -389.65579 0 34600 -389.65597 -389.65597 0.30062973 0.70322414 1.1109331 -0.91226801 -389.65597 0 34700 -389.65598 -389.65598 -0.035692606 -0.074126409 -0.0071455066 -0.025805901 -389.65598 0 34800 -389.65598 -389.65598 -0.012664366 0.034923978 -0.023034851 -0.049882223 -389.65598 0 34900 -389.65598 -389.65598 0.044151834 0.032972895 0.071691387 0.02779122 -389.65598 0 35000 -389.65598 -389.65598 -0.0022262598 -0.0038395784 -0.0036515598 0.00081235876 -389.65598 0 35019 -389.65598 -389.65598 0.00080683613 0.00014723863 0.0080839581 -0.0058106883 -389.65598 0 Loop time of 0.498958 on 1 procs for 616 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 = -389.642538935 -389.655978924 -389.655978924 Force two-norm initial, final = 1.55171 1.22425e-05 Force max component initial, final = 1.47957 9.74905e-06 Final line search alpha, max atom move = 1 9.74905e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38222 | 0.38222 | 0.38222 | 0.0 | 76.60 Neigh | 0.054411 | 0.054411 | 0.054411 | 0.0 | 10.90 Comm | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.45 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04444 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 137 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 : 35019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35019 -389.76357 -389.76357 -394.12248 -210.59032 96.248868 -1068.026 -389.76357 0 35100 -389.77335 -389.77335 -10.474845 -5.5054832 9.2490428 -35.168095 -389.77335 0 35200 -389.7735 -389.7735 -0.58938826 -2.7386969 2.9139786 -1.9434465 -389.7735 0 35300 -389.7735 -389.7735 -0.84790437 -1.4726944 0.067936063 -1.1389548 -389.7735 0 35400 -389.7735 -389.7735 -0.36222296 -0.28513702 -0.23515447 -0.5663774 -389.7735 0 35500 -389.7735 -389.7735 -0.6211074 -0.59391306 -0.72674529 -0.54266384 -389.7735 0 35600 -389.7735 -389.7735 -0.4036547 -0.37926951 -0.26184586 -0.56984873 -389.7735 0 35700 -389.7735 -389.7735 -0.12789005 -0.17143281 -0.14539879 -0.06683855 -389.7735 0 35800 -389.7735 -389.7735 -0.0031486597 0.050128307 -0.03266452 -0.026909766 -389.7735 0 35900 -389.7735 -389.7735 -2.0798831e-05 0.00031089422 -0.00052259896 0.00014930824 -389.7735 0 36000 -389.7735 -389.7735 -2.7950565e-07 4.6085643e-06 -3.0425689e-06 -2.4045123e-06 -389.7735 0 36100 -389.7735 -389.7735 1.2833179e-07 -1.6514384e-07 -4.3707925e-07 9.8721848e-07 -389.7735 0 36200 -389.7735 -389.7735 -1.066337e-08 -3.4396872e-08 2.0319575e-08 -1.7912814e-08 -389.7735 0 36226 -389.7735 -389.7735 -1.698637e-09 -7.7703012e-09 -2.9783538e-10 2.9722256e-09 -389.7735 0 Loop time of 0.929469 on 1 procs for 1207 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 = -389.763569819 -389.773500941 -389.773500941 Force two-norm initial, final = 1.36629 1.01993e-11 Force max component initial, final = 1.28799 9.36551e-12 Final line search alpha, max atom move = 1 9.36551e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77334 | 0.77334 | 0.77334 | 0.0 | 83.20 Neigh | 0.036887 | 0.036887 | 0.036887 | 0.0 | 3.97 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 3.12 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.03 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.13 Other | | 0.08879 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 36226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36226 -389.86134 -389.86134 -290.18417 -252.1965 189.45542 -807.81145 -389.86134 0 36300 -389.86674 -389.86674 -10.646858 -12.728801 -5.3646434 -13.847129 -389.86674 0 36400 -389.86691 -389.86691 0.90110356 0.50060749 4.6064913 -2.4037881 -389.86691 0 36500 -389.86691 -389.86691 1.2763795 0.020711016 0.97082117 2.8376062 -389.86691 0 36600 -389.86691 -389.86691 0.2026133 -0.046602132 -0.28983451 0.94427655 -389.86691 0 36700 -389.86691 -389.86691 0.091223629 -0.080931883 0.17317256 0.18143021 -389.86691 0 36800 -389.86691 -389.86691 0.032563603 0.028732915 0.01123768 0.057720215 -389.86691 0 36900 -389.86691 -389.86691 0.041854413 0.046504999 0.063240602 0.015817638 -389.86691 0 37000 -389.86691 -389.86691 0.002247185 0.0008384202 0.0015029331 0.0044002016 -389.86691 0 37100 -389.86691 -389.86691 2.4399153e-06 1.4191541e-06 2.8931157e-06 3.007476e-06 -389.86691 0 37149 -389.86691 -389.86691 1.3143042e-06 1.2732405e-06 2.4598911e-06 2.0978092e-07 -389.86691 0 Loop time of 0.71316 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.861340512 -389.866912017 -389.866912017 Force two-norm initial, final = 1.08218 3.40345e-09 Force max component initial, final = 0.973662 2.96344e-09 Final line search alpha, max atom move = 1 2.96344e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58271 | 0.58271 | 0.58271 | 0.0 | 81.71 Neigh | 0.039718 | 0.039718 | 0.039718 | 0.0 | 5.57 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.21 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.12 Other | | 0.0668 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37149 -389.92263 -389.92263 -173.16727 -307.1373 275.13267 -487.49718 -389.92263 0 37200 -389.92462 -389.92462 2.4838159 1.2372209 -6.8627757 13.077002 -389.92462 0 37300 -389.92466 -389.92466 0.061263272 -0.56698416 0.26107663 0.48969735 -389.92466 0 37400 -389.92466 -389.92466 0.12552615 0.32805812 0.10087443 -0.052354106 -389.92466 0 37500 -389.92466 -389.92466 -0.013748641 -0.010540286 -0.012805567 -0.01790007 -389.92466 0 37600 -389.92466 -389.92466 0.024331268 0.0099469226 0.035650007 0.027396874 -389.92466 0 37700 -389.92466 -389.92466 2.5013888e-06 3.960719e-05 -2.3056488e-05 -9.0465353e-06 -389.92466 0 37800 -389.92466 -389.92466 4.441632e-08 5.2369826e-08 -9.4811755e-08 1.7569089e-07 -389.92466 0 37900 -389.92466 -389.92466 1.3960911e-08 7.4299509e-09 1.5013849e-08 1.9438933e-08 -389.92466 0 37912 -389.92466 -389.92466 1.1027063e-08 8.6591287e-09 -6.5033044e-09 3.0925364e-08 -389.92466 0 Loop time of 0.550438 on 1 procs for 763 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 = -389.92262992 -389.924664319 -389.924664319 Force two-norm initial, final = 0.788364 5.55913e-11 Force max component initial, final = 0.587381 3.72642e-11 Final line search alpha, max atom move = 1 3.72642e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46032 | 0.46032 | 0.46032 | 0.0 | 83.63 Neigh | 0.020945 | 0.020945 | 0.020945 | 0.0 | 3.81 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.18 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.13 Other | | 0.05084 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 37912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37912 -389.94282 -389.94282 -55.847923 -347.95232 336.69082 -156.28227 -389.94282 0 38000 -389.94312 -389.94312 -0.49190477 -4.5542129 7.5268614 -4.4483628 -389.94312 0 38100 -389.94312 -389.94312 -0.0069959136 0.032406514 -0.17732147 0.12392721 -389.94312 0 38200 -389.94312 -389.94312 -0.013657471 -0.078126282 0.012746939 0.024406932 -389.94312 0 38296 -389.94312 -389.94312 0.00018957285 -0.0037745393 -0.0020126136 0.0063558714 -389.94312 0 Loop time of 0.394532 on 1 procs for 384 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.942818697 -389.943119121 -389.943119121 Force two-norm initial, final = 0.615389 9.24811e-06 Force max component initial, final = 0.419167 7.65688e-06 Final line search alpha, max atom move = 1 7.65688e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31647 | 0.31647 | 0.31647 | 0.0 | 80.22 Neigh | 0.008182 | 0.008182 | 0.008182 | 0.0 | 2.07 Comm | 0.027942 | 0.027942 | 0.027942 | 0.0 | 7.08 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.09 Other | | 0.04152 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 38296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38296 -389.93722 -389.93722 18.74275 3.5806011 1.1590585 51.48859 -389.93722 0 38300 -389.93723 -389.93723 -48.335861 -80.943765 -79.390894 15.327075 -389.93723 0 38400 -389.93724 -389.93724 0.07674161 -0.60639042 0.5814336 0.25518164 -389.93724 0 38500 -389.93724 -389.93724 -0.17027464 0.39054032 -0.049144021 -0.85222023 -389.93724 0 38600 -389.93724 -389.93724 -0.079999236 -0.36007876 0.2624933 -0.14241225 -389.93724 0 38700 -389.93724 -389.93724 -0.036405748 -0.037926714 -0.035893119 -0.035397412 -389.93724 0 38800 -389.93724 -389.93724 3.6083114e-05 3.1829404e-05 3.9393339e-05 3.7026599e-05 -389.93724 0 38900 -389.93724 -389.93724 -2.2529865e-07 -7.8762356e-07 7.2043992e-07 -6.0871231e-07 -389.93724 0 39000 -389.93724 -389.93724 -1.3696141e-08 9.8281769e-09 -2.1158496e-08 -2.9758105e-08 -389.93724 0 39002 -389.93724 -389.93724 -1.1090925e-09 -3.3505458e-09 -7.554532e-10 7.7872162e-10 -389.93724 0 Loop time of 0.514387 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 = -389.937218815 -389.937239326 -389.937239326 Force two-norm initial, final = 0.0647136 9.2047e-12 Force max component initial, final = 0.0620232 4.03615e-12 Final line search alpha, max atom move = 1 4.03615e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44432 | 0.44432 | 0.44432 | 0.0 | 86.38 Neigh | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.50 Comm | 0.015408 | 0.015408 | 0.015408 | 0.0 | 3.00 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.13 Other | | 0.05128 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39002 -389.91959 -389.91959 56.419436 -345.25506 360.04523 154.46814 -389.91959 0 39100 -389.91988 -389.91988 -0.60198323 3.7055756 -1.9315886 -3.5799367 -389.91988 0 39200 -389.91988 -389.91988 0.061397744 -0.31258328 0.34777925 0.14899727 -389.91988 0 39300 -389.91988 -389.91988 -0.0046847255 -0.0042434053 -0.0043813848 -0.0054293863 -389.91988 0 39400 -389.91988 -389.91988 9.8858929e-07 3.0059092e-05 -6.6324566e-05 3.9231242e-05 -389.91988 0 39500 -389.91988 -389.91988 -1.1727975e-09 1.1490267e-07 -1.0385662e-07 -1.4564439e-08 -389.91988 0 39532 -389.91988 -389.91988 -3.3130771e-09 1.0379117e-08 -1.347806e-08 -6.8402888e-09 -389.91988 0 Loop time of 0.426814 on 1 procs for 530 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.919590874 -389.919881821 -389.919881821 Force two-norm initial, final = 0.631347 2.31023e-11 Force max component initial, final = 0.433719 1.62329e-11 Final line search alpha, max atom move = 1 1.62329e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35845 | 0.35845 | 0.35845 | 0.0 | 83.98 Neigh | 0.017173 | 0.017173 | 0.017173 | 0.0 | 4.02 Comm | 0.012633 | 0.012633 | 0.012633 | 0.0 | 2.96 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.03794 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 39532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39532 -389.87773 -389.87773 154.7182 -291.953 358.61146 397.49614 -389.87773 0 39600 -389.87891 -389.87891 10.542309 13.335928 -2.7636941 21.054693 -389.87891 0 39700 -389.87894 -389.87894 0.18336885 0.16609139 0.20858965 0.17542552 -389.87894 0 39800 -389.87894 -389.87894 0.056856456 0.079504961 0.038821518 0.052242889 -389.87894 0 39900 -389.87894 -389.87894 -0.28136415 -0.32126999 -0.24331894 -0.27950351 -389.87894 0 40000 -389.87894 -389.87894 0.0010104371 0.0015665501 0.00031377523 0.001150986 -389.87894 0 40100 -389.87894 -389.87894 1.0797171e-06 -9.5085106e-06 1.428648e-05 -1.5388179e-06 -389.87894 0 40200 -389.87894 -389.87894 -2.5317866e-06 2.3412741e-06 -5.4049497e-06 -4.5316842e-06 -389.87894 0 40300 -389.87894 -389.87894 1.261308e-08 -1.5037916e-07 3.1504056e-08 1.5671434e-07 -389.87894 0 40400 -389.87894 -389.87894 2.1973216e-08 -4.9714133e-09 1.3991565e-08 5.6899497e-08 -389.87894 0 40418 -389.87894 -389.87894 2.1005038e-09 2.9158278e-09 2.7456795e-09 6.4000415e-10 -389.87894 0 Loop time of 0.66122 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.877727941 -389.878936317 -389.878936317 Force two-norm initial, final = 0.746179 9.37129e-12 Force max component initial, final = 0.47886 3.51405e-12 Final line search alpha, max atom move = 1 3.51405e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55512 | 0.55512 | 0.55512 | 0.0 | 83.95 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.11 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.10 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.13 Other | | 0.06402 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 57 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 : 40418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40418 -389.82495 -389.82495 229.79815 -194.98142 334.19167 550.1842 -389.82495 0 40500 -389.82705 -389.82705 -11.992853 -9.6227177 -3.3482581 -23.007583 -389.82705 0 40600 -389.82707 -389.82707 -2.3979349 -1.7464248 -4.8359782 -0.61140159 -389.82707 0 40700 -389.82707 -389.82707 0.15543586 0.60131454 0.48220421 -0.61721117 -389.82707 0 40800 -389.82707 -389.82707 0.47658591 0.83715505 0.030304436 0.56229823 -389.82707 0 40900 -389.82707 -389.82707 -0.00043219265 -0.0037356158 2.7126425e-05 0.0024119114 -389.82707 0 41000 -389.82707 -389.82707 0.030087728 0.023207513 0.030886937 0.036168735 -389.82707 0 41100 -389.82707 -389.82707 -0.00015882291 0.0013274102 -0.001169296 -0.00063458291 -389.82707 0 41143 -389.82707 -389.82707 -3.2799101e-05 3.2119657e-05 -6.7097723e-05 -6.3419237e-05 -389.82707 0 Loop time of 0.535002 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.824953304 -389.827069218 -389.827069218 Force two-norm initial, final = 0.828917 4.31364e-07 Force max component initial, final = 0.66291 8.50426e-08 Final line search alpha, max atom move = 1 8.50426e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44307 | 0.44307 | 0.44307 | 0.0 | 82.82 Neigh | 0.022726 | 0.022726 | 0.022726 | 0.0 | 4.25 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.05137 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 41143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41143 -389.77321 -389.77321 274.63741 -71.098954 295.9633 599.04789 -389.77321 0 41200 -389.77553 -389.77553 -38.682625 -29.364953 -12.448927 -74.233993 -389.77553 0 41300 -389.77566 -389.77566 -0.20032491 -1.086372 0.57410404 -0.088706787 -389.77566 0 41400 -389.77566 -389.77566 0.07260458 0.10753601 0.071800996 0.038476739 -389.77566 0 41500 -389.77566 -389.77566 0.00079844899 -0.0029639605 -0.00082331928 0.0061826268 -389.77566 0 41600 -389.77566 -389.77566 5.1428025e-05 -0.00012431355 0.00015320658 0.00012539104 -389.77566 0 41700 -389.77566 -389.77566 4.9911343e-06 -1.0215574e-05 1.4962206e-05 1.0226772e-05 -389.77566 0 41800 -389.77566 -389.77566 1.1198381e-07 1.3635749e-07 1.5170383e-07 4.7890118e-08 -389.77566 0 41803 -389.77566 -389.77566 2.0119268e-08 -6.8530273e-08 3.9638652e-07 -2.6749844e-07 -389.77566 0 Loop time of 0.502708 on 1 procs for 660 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.77320928 -389.775657445 -389.775657445 Force two-norm initial, final = 0.830843 8.41133e-10 Force max component initial, final = 0.721968 4.77837e-10 Final line search alpha, max atom move = 1 4.77837e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41259 | 0.41259 | 0.41259 | 0.0 | 82.07 Neigh | 0.025233 | 0.025233 | 0.025233 | 0.0 | 5.02 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.13 Other | | 0.04794 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 41803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41803 -389.73117 -389.73117 297.11105 65.581442 250.07177 575.67994 -389.73117 0 41900 -389.7334 -389.7334 3.4727923 10.464263 -5.3519456 5.3060594 -389.7334 0 42000 -389.73342 -389.73342 -1.8391014 -0.85123501 -2.2054604 -2.4606087 -389.73342 0 42100 -389.73342 -389.73342 -0.68739904 -0.80437218 -0.93196761 -0.32585733 -389.73342 0 42200 -389.73342 -389.73342 -0.25597719 -0.81556331 0.18959506 -0.14196332 -389.73342 0 42300 -389.73342 -389.73342 -0.0011204251 -0.0082283994 -0.0018287851 0.006695909 -389.73342 0 42400 -389.73342 -389.73342 6.8752638e-05 -0.00024872 0.00065034404 -0.00019536613 -389.73342 0 42500 -389.73342 -389.73342 -3.7978155e-07 -1.2518591e-06 -5.660516e-07 6.7856608e-07 -389.73342 0 42600 -389.73342 -389.73342 8.6165089e-09 2.3587038e-08 -2.9185764e-09 5.1810655e-09 -389.73342 0 42637 -389.73342 -389.73342 -2.4724479e-09 1.4056952e-09 -6.9219864e-09 -1.9010525e-09 -389.73342 0 Loop time of 0.649235 on 1 procs for 834 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.73117053 -389.733419079 -389.733419079 Force two-norm initial, final = 0.780498 1.06738e-11 Force max component initial, final = 0.694021 8.34765e-12 Final line search alpha, max atom move = 1 8.34765e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51478 | 0.51478 | 0.51478 | 0.0 | 79.29 Neigh | 0.043697 | 0.043697 | 0.043697 | 0.0 | 6.73 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 2.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.13 Other | | 0.07042 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 42637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42637 -389.70404 -389.70404 280.68451 148.31671 194.69451 499.04231 -389.70404 0 42700 -389.70561 -389.70561 5.1946106 5.3314483 2.713166 7.5392174 -389.70561 0 42800 -389.70568 -389.70568 -0.50984772 -0.77793305 0.25602924 -1.0076394 -389.70568 0 42900 -389.70568 -389.70568 -0.071105015 -0.16443727 -0.2953959 0.24651813 -389.70568 0 43000 -389.70568 -389.70568 -0.031510875 0.0031962635 -0.076441665 -0.021287223 -389.70568 0 43100 -389.70568 -389.70568 -0.026954966 -0.030730658 -0.011060766 -0.039073476 -389.70568 0 43200 -389.70568 -389.70568 -0.00035359084 -0.00045403582 -0.0004146621 -0.00019207461 -389.70568 0 43300 -389.70568 -389.70568 -3.3068394e-05 3.2899808e-05 -5.6490937e-05 -7.5614055e-05 -389.70568 0 43400 -389.70568 -389.70568 -5.714945e-08 -1.0880884e-07 1.7192052e-07 -2.3456002e-07 -389.70568 0 43500 -389.70568 -389.70568 9.3623499e-10 8.47288e-09 -2.6460652e-09 -3.0181099e-09 -389.70568 0 43505 -389.70568 -389.70568 -3.3456235e-09 -1.0311352e-09 -4.9987073e-09 -4.0070281e-09 -389.70568 0 Loop time of 0.663637 on 1 procs for 868 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.704035456 -389.705678247 -389.705678247 Force two-norm initial, final = 0.685485 8.92563e-12 Force max component initial, final = 0.601838 6.03042e-12 Final line search alpha, max atom move = 1 6.03042e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55384 | 0.55384 | 0.55384 | 0.0 | 83.46 Neigh | 0.027667 | 0.027667 | 0.027667 | 0.0 | 4.17 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.04 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.061 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 43505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43505 -389.69065 -389.69065 203.89329 109.85001 128.37051 373.45933 -389.69065 0 43600 -389.69147 -389.69147 -2.2821678 -4.140816 -4.4859903 1.7803028 -389.69147 0 43700 -389.69148 -389.69148 0.91944624 0.70935547 1.107526 0.94145722 -389.69148 0 43800 -389.69148 -389.69148 -0.19856627 -0.20563847 -0.45543139 0.065371045 -389.69148 0 43900 -389.69148 -389.69148 0.42251411 0.89289337 0.60501422 -0.23036527 -389.69148 0 44000 -389.69148 -389.69148 0.00089584415 -0.0018742421 0.0015063214 0.0030554531 -389.69148 0 44100 -389.69148 -389.69148 5.1412691e-05 4.8965741e-05 5.0632741e-05 5.4639591e-05 -389.69148 0 44200 -389.69148 -389.69148 1.4111132e-05 6.2436696e-06 1.903871e-05 1.7051015e-05 -389.69148 0 44278 -389.69148 -389.69148 1.6605357e-08 3.44187e-08 5.4784599e-08 -3.9387227e-08 -389.69148 0 Loop time of 0.589159 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.690649696 -389.691479164 -389.691479164 Force two-norm initial, final = 0.503605 9.1996e-11 Force max component initial, final = 0.450535 6.61079e-11 Final line search alpha, max atom move = 1 6.61079e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49595 | 0.49595 | 0.49595 | 0.0 | 84.18 Neigh | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.85 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 3.04 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.13 Other | | 0.05764 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 44278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44278 -389.68365 -389.68365 109.48388 25.315344 63.746041 239.39025 -389.68365 0 44300 -389.68387 -389.68387 41.43685 23.863926 49.979405 50.467218 -389.68387 0 44400 -389.68391 -389.68391 -1.5979376 -1.0500954 -0.93570095 -2.8080166 -389.68391 0 44500 -389.68391 -389.68391 -0.28683326 -0.19427798 -0.6185472 -0.047674606 -389.68391 0 44600 -389.68391 -389.68391 -0.22271208 -0.28653475 -0.048856827 -0.33274465 -389.68391 0 44700 -389.68391 -389.68391 0.0026302307 -0.007762051 -0.00076326151 0.016416005 -389.68391 0 44800 -389.68391 -389.68391 0.00028023472 0.00040709592 0.00018076302 0.00025284521 -389.68391 0 44878 -389.68391 -389.68391 4.2652258e-06 9.272806e-06 -2.6432373e-06 6.1661086e-06 -389.68391 0 Loop time of 0.459915 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 = -389.683645512 -389.683911919 -389.683911919 Force two-norm initial, final = 0.303877 1.53168e-08 Force max component initial, final = 0.288865 1.11906e-08 Final line search alpha, max atom move = 1 1.11906e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38723 | 0.38723 | 0.38723 | 0.0 | 84.20 Neigh | 0.015178 | 0.015178 | 0.015178 | 0.0 | 3.30 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.13 Other | | 0.04301 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 44878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44878 -389.67793 -389.67793 50.919451 8.292413 11.199337 133.2666 -389.67793 0 44900 -389.67797 -389.67797 2.7204174 1.9533412 2.153176 4.0547351 -389.67797 0 45000 -389.67799 -389.67799 5.2716779 9.8748102 1.6183971 4.3218263 -389.67799 0 45100 -389.67799 -389.67799 -0.38138828 -0.60367742 -0.45882886 -0.081658571 -389.67799 0 45200 -389.67799 -389.67799 0.26299547 0.44257194 0.3241595 0.022254975 -389.67799 0 45300 -389.67799 -389.67799 -0.0056009871 -0.0077775221 -0.0056949338 -0.0033305054 -389.67799 0 45400 -389.67799 -389.67799 7.116782e-07 -3.7598054e-05 1.3418124e-05 2.6314964e-05 -389.67799 0 45500 -389.67799 -389.67799 8.5906998e-06 6.6898267e-06 9.7511141e-07 1.8107161e-05 -389.67799 0 45520 -389.67799 -389.67799 -5.8781127e-07 -7.7618617e-07 -4.7609904e-07 -5.1114859e-07 -389.67799 0 Loop time of 0.494518 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.67793069 -389.677987327 -389.677987327 Force two-norm initial, final = 0.162447 1.81442e-09 Force max component initial, final = 0.16083 9.36784e-10 Final line search alpha, max atom move = 1 9.36784e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41697 | 0.41697 | 0.41697 | 0.0 | 84.32 Neigh | 0.014681 | 0.014681 | 0.014681 | 0.0 | 2.97 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 3.16 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04654 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 45520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45520 -389.67615 -389.67615 -10.552791 -29.229064 -40.732242 38.302933 -389.67615 0 45600 -389.67624 -389.67624 0.093275862 0.05505579 0.12704743 0.097724361 -389.67624 0 45700 -389.67624 -389.67624 0.26844947 0.17294857 0.3911131 0.24128674 -389.67624 0 45800 -389.67624 -389.67624 0.064852417 0.10793341 0.075777615 0.010846223 -389.67624 0 45900 -389.67624 -389.67624 -0.0035286303 -0.036896088 0.0077362118 0.018573985 -389.67624 0 46000 -389.67624 -389.67624 8.2415744e-05 0.00018832827 -0.00014663105 0.00020555001 -389.67624 0 46100 -389.67624 -389.67624 1.1285332e-08 -1.0838119e-07 1.1973874e-07 2.2498446e-08 -389.67624 0 46200 -389.67624 -389.67624 2.7654983e-08 1.1025462e-07 1.3908656e-08 -4.1198325e-08 -389.67624 0 46262 -389.67624 -389.67624 1.3915875e-09 -2.5927638e-09 2.9062739e-10 6.4768989e-09 -389.67624 0 Loop time of 0.542292 on 1 procs for 742 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676153785 -389.676236072 -389.676236072 Force two-norm initial, final = 0.0884233 1.32657e-11 Force max component initial, final = 0.04916 7.8167e-12 Final line search alpha, max atom move = 1 7.8167e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47288 | 0.47288 | 0.47288 | 0.0 | 87.20 Neigh | 0.0041585 | 0.0041585 | 0.0041585 | 0.0 | 0.77 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.80 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.12 Other | | 0.04928 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 46262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46262 -389.68473 -389.68473 -66.714692 -82.605401 -92.550022 -24.988652 -389.68473 0 46300 -389.68506 -389.68506 0.12367879 -0.52210712 3.3538503 -2.4607068 -389.68506 0 46400 -389.68506 -389.68506 0.44760239 0.9809998 0.43137956 -0.069572186 -389.68506 0 46500 -389.68506 -389.68506 0.27014838 0.18398052 0.41022656 0.21623807 -389.68506 0 46600 -389.68506 -389.68506 0.097382518 -0.062791776 0.234124 0.12081533 -389.68506 0 46700 -389.68506 -389.68506 -0.013594362 0.0049604102 -0.023130127 -0.022613368 -389.68506 0 46800 -389.68506 -389.68506 -0.0091587908 -0.010206953 -0.0064921537 -0.010777266 -389.68506 0 46900 -389.68506 -389.68506 -0.0020092964 -0.001345422 -0.003035583 -0.0016468841 -389.68506 0 47000 -389.68506 -389.68506 3.4050754e-07 6.7478039e-05 -6.8903551e-05 2.4470347e-06 -389.68506 0 47100 -389.68506 -389.68506 -8.5928515e-08 -7.25477e-07 3.5946876e-08 4.3174458e-07 -389.68506 0 47154 -389.68506 -389.68506 -2.3315148e-09 3.2033245e-08 -7.5993866e-08 3.6966077e-08 -389.68506 0 Loop time of 0.679223 on 1 procs for 892 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68473349 -389.685061992 -389.685061992 Force two-norm initial, final = 0.174403 1.10021e-10 Force max component initial, final = 0.111697 9.17088e-11 Final line search alpha, max atom move = 1 9.17088e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58771 | 0.58771 | 0.58771 | 0.0 | 86.53 Neigh | 0.0084758 | 0.0084758 | 0.0084758 | 0.0 | 1.25 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.89 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.06242 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 47154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47154 -389.70612 -389.70612 -66.595092 -44.376989 -132.0638 -23.344481 -389.70612 0 47200 -389.70666 -389.70666 -5.2426981 -9.1490858 -6.0459777 -0.53303079 -389.70666 0 47300 -389.70667 -389.70667 0.091925594 0.16141512 0.13365223 -0.019290567 -389.70667 0 47400 -389.70667 -389.70667 0.045415332 -0.22625856 0.14633973 0.21616483 -389.70667 0 47500 -389.70667 -389.70667 0.0051928015 0.035445335 -0.022417847 0.0025509164 -389.70667 0 47600 -389.70667 -389.70667 1.5226263e-06 1.2004203e-05 -5.038951e-06 -2.3973733e-06 -389.70667 0 47700 -389.70667 -389.70667 7.324499e-07 1.6510716e-06 -1.9898522e-08 5.6617661e-07 -389.70667 0 47784 -389.70667 -389.70667 -1.275062e-09 -1.4982516e-09 -3.4719697e-10 -1.9797375e-09 -389.70667 0 Loop time of 0.469168 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706117841 -389.706665467 -389.706665467 Force two-norm initial, final = 0.20224 5.13446e-12 Force max component initial, final = 0.15937 2.38889e-12 Final line search alpha, max atom move = 1 2.38889e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40528 | 0.40528 | 0.40528 | 0.0 | 86.38 Neigh | 0.0035982 | 0.0035982 | 0.0035982 | 0.0 | 0.77 Comm | 0.013825 | 0.013825 | 0.013825 | 0.0 | 2.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.14 Other | | 0.04569 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 47784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47784 -389.73638 -389.73638 -15.932982 81.883942 -157.07476 27.391867 -389.73638 0 47800 -389.73694 -389.73694 8.1260156 8.5444022 23.630246 -7.7966018 -389.73694 0 47900 -389.73696 -389.73696 -1.1830946 -0.41651014 -1.3355893 -1.7971844 -389.73696 0 48000 -389.73696 -389.73696 -0.038363335 -0.66531515 0.87418985 -0.32396471 -389.73696 0 48100 -389.73696 -389.73696 0.192122 0.13049385 0.18627384 0.25959833 -389.73696 0 48200 -389.73696 -389.73696 -0.00021062819 -0.0013756835 0.0022878179 -0.001544019 -389.73696 0 48300 -389.73696 -389.73696 -8.0555446e-05 -0.0013813141 0.00026480351 0.0008748443 -389.73696 0 48400 -389.73696 -389.73696 -3.7551732e-07 5.6742317e-06 -3.751417e-07 -6.425642e-06 -389.73696 0 48426 -389.73696 -389.73696 -6.6980445e-06 4.2384911e-05 7.1187848e-07 -6.3190923e-05 -389.73696 0 Loop time of 0.512035 on 1 procs for 642 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.73638052 -389.736961147 -389.736961147 Force two-norm initial, final = 0.244491 9.23116e-08 Force max component initial, final = 0.189533 7.62453e-08 Final line search alpha, max atom move = 1 7.62453e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42286 | 0.42286 | 0.42286 | 0.0 | 82.58 Neigh | 0.011889 | 0.011889 | 0.011889 | 0.0 | 2.32 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.06202 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 34 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 : 48426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48426 -389.76866 -389.76866 28.973339 194.07059 -176.3635 69.21293 -389.76866 0 48500 -389.76917 -389.76917 0.44645544 1.4324007 -0.72294112 0.62990671 -389.76917 0 48600 -389.76917 -389.76917 -0.091281985 0.18513372 0.6225199 -1.0814996 -389.76917 0 48700 -389.76917 -389.76917 0.064414079 -0.045018116 0.03278755 0.2054728 -389.76917 0 48800 -389.76917 -389.76917 -0.05128843 -0.22164971 0.08625849 -0.018474073 -389.76917 0 48900 -389.76917 -389.76917 0.00031717854 0.00078914384 0.00059197012 -0.00042957835 -389.76917 0 49000 -389.76917 -389.76917 -6.2004508e-08 -1.1651465e-07 7.013e-08 -1.3962888e-07 -389.76917 0 49026 -389.76917 -389.76917 3.3126395e-06 2.4720044e-06 3.9917843e-06 3.4741299e-06 -389.76917 0 Loop time of 0.995085 on 1 procs for 600 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.768663113 -389.769168855 -389.769168855 Force two-norm initial, final = 0.343698 7.08145e-09 Force max component initial, final = 0.234163 4.81711e-09 Final line search alpha, max atom move = 1 4.81711e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85017 | 0.85017 | 0.85017 | 0.0 | 85.44 Neigh | 0.012515 | 0.012515 | 0.012515 | 0.0 | 1.26 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.1007 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 49026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49026 -389.79593 -389.79593 39.402343 247.56032 -194.81816 65.464865 -389.79593 0 49100 -389.79628 -389.79628 -0.13661715 -0.68618251 1.3638234 -1.0874923 -389.79628 0 49200 -389.79628 -389.79628 -0.032980397 -0.084263399 -0.074074114 0.059396321 -389.79628 0 49300 -389.79628 -389.79628 0.00011727103 0.00013428997 0.00022193752 -4.4143869e-06 -389.79628 0 49400 -389.79628 -389.79628 -0.00017060854 -0.00019731948 -0.00020018294 -0.00011432319 -389.79628 0 49500 -389.79628 -389.79628 -8.1151422e-07 -7.0971766e-07 -5.4693463e-07 -1.1778904e-06 -389.79628 0 49534 -389.79628 -389.79628 2.9247309e-09 -2.0805894e-11 3.3987388e-09 5.3962598e-09 -389.79628 0 Loop time of 0.790748 on 1 procs for 508 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.795931638 -389.796278686 -389.796278686 Force two-norm initial, final = 0.397049 1.85574e-11 Force max component initial, final = 0.298705 6.51115e-12 Final line search alpha, max atom move = 1 6.51115e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63559 | 0.63559 | 0.63559 | 0.0 | 80.38 Neigh | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.25 Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 1.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.07 Other | | 0.1413 | | | 17.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49534 -389.81143 -389.81143 19.776378 247.5813 -211.63561 23.383445 -389.81143 0 49600 -389.81158 -389.81158 -0.20804572 -0.10673389 0.068866798 -0.58627006 -389.81158 0 49655 -389.81158 -389.81158 0.0041403634 0.0026590694 0.0087125082 0.0010495127 -389.81158 0 Loop time of 0.18102 on 1 procs for 121 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.811431361 -389.811575631 -389.811575631 Force two-norm initial, final = 0.396717 1.98835e-05 Force max component initial, final = 0.298738 1.05146e-05 Final line search alpha, max atom move = 1 1.05146e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15466 | 0.15466 | 0.15466 | 0.0 | 85.44 Neigh | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 1.14 Comm | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 1.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.06 Other | | 0.02143 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 49655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49655 -389.80849 -389.80849 -5.6134633 213.67373 -221.57687 -8.9372469 -389.80849 0 49700 -389.80854 -389.80854 0.1196435 -0.64412877 0.45580852 0.54725076 -389.80854 0 49800 -389.80854 -389.80854 0.020386407 -0.022296632 0.096992504 -0.013536651 -389.80854 0 49900 -389.80854 -389.80854 -7.5893926e-05 -0.0051267965 0.0028239248 0.0020751899 -389.80854 0 50000 -389.80854 -389.80854 -0.0042627608 -0.015026556 0.0097931655 -0.0075548923 -389.80854 0 50100 -389.80854 -389.80854 -2.4166384e-07 1.7220405e-06 -1.8321151e-06 -6.149169e-07 -389.80854 0 50200 -389.80854 -389.80854 1.9502351e-07 2.4674716e-07 1.9917633e-07 1.3914703e-07 -389.80854 0 50270 -389.80854 -389.80854 4.0913012e-09 3.1848945e-10 4.21244e-09 7.7429742e-09 -389.80854 0 Loop time of 0.572344 on 1 procs for 615 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.808494395 -389.808540787 -389.808540787 Force two-norm initial, final = 0.371701 1.59958e-11 Force max component initial, final = 0.267362 9.34293e-12 Final line search alpha, max atom move = 1 9.34293e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 86.01 Neigh | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.21 Comm | 0.014621 | 0.014621 | 0.014621 | 0.0 | 2.55 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.06346 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50270 -389.78095 -389.78095 -7.4165817 164.33009 -216.92777 30.347931 -389.78095 0 50300 -389.78133 -389.78133 2.6083706 4.187536 3.4621329 0.17544303 -389.78133 0 50400 -389.78134 -389.78134 -0.0362797 0.18832862 -0.10113242 -0.1960353 -389.78134 0 50500 -389.78134 -389.78134 -0.0074014946 0.26542955 -0.080644733 -0.2069893 -389.78134 0 50600 -389.78134 -389.78134 -0.018005244 -0.0033280758 -0.032933488 -0.017754169 -389.78134 0 50700 -389.78134 -389.78134 -0.0003345588 -7.1458465e-05 -0.00057459097 -0.00035762696 -389.78134 0 50800 -389.78134 -389.78134 2.9900789e-06 2.7168632e-06 3.2638326e-06 2.9895411e-06 -389.78134 0 50900 -389.78134 -389.78134 -1.3393614e-08 -8.8333843e-09 -4.0186009e-08 8.8385526e-09 -389.78134 0 50923 -389.78134 -389.78134 -4.6406329e-09 -1.0206152e-08 -1.1138999e-08 7.4232526e-09 -389.78134 0 Loop time of 0.538262 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.780953548 -389.781339285 -389.781339285 Force two-norm initial, final = 0.341255 2.21362e-11 Force max component initial, final = 0.261751 1.34429e-11 Final line search alpha, max atom move = 1 1.34429e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45416 | 0.45416 | 0.45416 | 0.0 | 84.38 Neigh | 0.01485 | 0.01485 | 0.01485 | 0.0 | 2.76 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.04 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.13 Other | | 0.05203 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 50923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50923 -389.72504 -389.72504 33.456828 114.70949 -191.3443 177.00529 -389.72504 0 51000 -389.7267 -389.7267 3.3178285 -1.2125444 9.0771552 2.0888745 -389.7267 0 51100 -389.72671 -389.72671 0.03693767 0.003254266 0.0043588201 0.10319992 -389.72671 0 51200 -389.72671 -389.72671 0.024769418 0.050708438 0.012691788 0.010908027 -389.72671 0 51300 -389.72671 -389.72671 0.0017277941 -0.0016908978 -0.0037293973 0.010603677 -389.72671 0 51400 -389.72671 -389.72671 0.00015987185 0.00015006392 0.00013298392 0.00019656771 -389.72671 0 51495 -389.72671 -389.72671 -2.970601e-07 9.0031418e-07 8.2124388e-07 -2.6127384e-06 -389.72671 0 Loop time of 0.616859 on 1 procs for 572 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.72504209 -389.726705439 -389.726705439 Force two-norm initial, final = 0.386872 6.33924e-09 Force max component initial, final = 0.230887 3.15255e-09 Final line search alpha, max atom move = 1 3.15255e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51258 | 0.51258 | 0.51258 | 0.0 | 83.09 Neigh | 0.013107 | 0.013107 | 0.013107 | 0.0 | 2.12 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 4.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.06258 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 51495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51495 -389.64249 -389.64249 122.10678 84.50998 -143.27846 425.08882 -389.64249 0 51500 -389.64572 -389.64572 -40.000857 -59.994564 -66.5535 6.5454922 -389.64572 0 51600 -389.64665 -389.64665 -0.99529627 6.0515685 -0.1659658 -8.8714915 -389.64665 0 51700 -389.64667 -389.64667 -0.15855709 0.1255697 0.4109847 -1.0122257 -389.64667 0 51800 -389.64667 -389.64667 0.24804742 0.54852597 0.36869493 -0.17307865 -389.64667 0 51900 -389.64667 -389.64667 0.034017253 0.099777308 0.19664603 -0.19437158 -389.64667 0 52000 -389.64667 -389.64667 0.00098864933 -0.027381029 -0.0063710117 0.036717989 -389.64667 0 52100 -389.64667 -389.64667 -0.0011870431 0.0012416439 -0.0052884569 0.00048568358 -389.64667 0 52200 -389.64667 -389.64667 3.5821019e-06 1.4582972e-05 3.1389514e-07 -4.1505611e-06 -389.64667 0 52300 -389.64667 -389.64667 -8.9823893e-08 -1.0617306e-07 -1.3038137e-07 -3.2917251e-08 -389.64667 0 52391 -389.64667 -389.64667 -1.3262206e-08 -2.704177e-08 -1.5912195e-08 3.1673451e-09 -389.64667 0 Loop time of 0.717842 on 1 procs for 896 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 = -389.64248749 -389.646668164 -389.646668164 Force two-norm initial, final = 0.615399 4.20058e-11 Force max component initial, final = 0.512991 3.26415e-11 Final line search alpha, max atom move = 1 3.26415e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59637 | 0.59637 | 0.59637 | 0.0 | 83.08 Neigh | 0.031491 | 0.031491 | 0.031491 | 0.0 | 4.39 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 3.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.12 Other | | 0.06692 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 84 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 : 52391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52391 -389.54233 -389.54233 242.80975 90.566236 -78.835814 716.69884 -389.54233 0 52400 -389.54844 -389.54844 -283.33917 -449.47578 8.4933597 -409.0351 -389.54844 0 52500 -389.54985 -389.54985 0.64463356 30.997947 -28.833299 -0.23074688 -389.54985 0 52600 -389.54987 -389.54987 -0.77496118 -3.6359067 1.5902181 -0.27919489 -389.54987 0 52700 -389.54987 -389.54987 -0.94530325 -1.511749 0.93933177 -2.2634925 -389.54987 0 52800 -389.54987 -389.54987 0.30965125 0.12994773 0.43305032 0.36595569 -389.54987 0 52900 -389.54987 -389.54987 0.017007477 0.019253546 0.019279166 0.012489719 -389.54987 0 53000 -389.54987 -389.54987 4.1125057e-05 0.00012608181 2.2773176e-05 -2.5479816e-05 -389.54987 0 53100 -389.54987 -389.54987 3.0008919e-06 -0.00015993561 7.6874022e-05 9.2064262e-05 -389.54987 0 53200 -389.54987 -389.54987 -3.911316e-07 -1.8901291e-07 -3.8654944e-07 -5.9783245e-07 -389.54987 0 53259 -389.54987 -389.54987 2.030762e-08 -9.0464317e-09 6.7338972e-08 2.6303202e-09 -389.54987 0 Loop time of 0.684256 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 = -389.542328188 -389.549868701 -389.549868701 Force two-norm initial, final = 0.947072 8.83988e-11 Force max component initial, final = 0.865112 8.13178e-11 Final line search alpha, max atom move = 1 8.13178e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55822 | 0.55822 | 0.55822 | 0.0 | 81.58 Neigh | 0.04049 | 0.04049 | 0.04049 | 0.0 | 5.92 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 3.20 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06266 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 53259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53259 -389.43859 -389.43859 347.10989 116.15691 -17.388725 942.56149 -389.43859 0 53300 -389.44815 -389.44815 10.84147 -27.384255 43.798071 16.110594 -389.44815 0 53400 -389.44885 -389.44885 0.064221241 -3.4095169 0.71447198 2.8877086 -389.44885 0 53500 -389.44885 -389.44885 0.42052211 1.5229026 0.38182473 -0.64316099 -389.44885 0 53600 -389.44885 -389.44885 0.015767291 0.100906 -0.015612902 -0.037991228 -389.44885 0 53700 -389.44885 -389.44885 0.00053710075 -0.0033262761 0.002826286 0.0021112924 -389.44885 0 53800 -389.44885 -389.44885 0.00055987021 0.00053223642 0.00070441848 0.00044295573 -389.44885 0 53900 -389.44885 -389.44885 9.1739569e-07 2.2567555e-06 3.3897285e-07 1.5645878e-07 -389.44885 0 54000 -389.44885 -389.44885 -4.4086126e-09 -5.8830371e-09 -3.9615981e-08 3.227318e-08 -389.44885 0 54087 -389.44885 -389.44885 -4.6285231e-09 -7.9272802e-09 -3.7113573e-09 -2.2469319e-09 -389.44885 0 Loop time of 0.62929 on 1 procs for 828 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 = -389.438594739 -389.448854831 -389.448854831 Force two-norm initial, final = 1.21695 1.59335e-11 Force max component initial, final = 1.13823 9.57841e-12 Final line search alpha, max atom move = 1 9.57841e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52136 | 0.52136 | 0.52136 | 0.0 | 82.85 Neigh | 0.030816 | 0.030816 | 0.030816 | 0.0 | 4.90 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.07 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.13 Other | | 0.05682 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 54087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54087 -389.34274 -389.34274 364.85137 88.384529 6.1354635 1000.0341 -389.34274 0 54100 -389.35142 -389.35142 -436.58791 -434.66814 -480.47514 -394.62046 -389.35142 0 54200 -389.35326 -389.35326 1.6869938 3.328625 0.06485487 1.6675015 -389.35326 0 54300 -389.35327 -389.35327 -0.55556496 -1.0151301 -0.4866315 -0.16493326 -389.35327 0 54400 -389.35327 -389.35327 -0.34386119 -0.55357058 -0.23007684 -0.24793614 -389.35327 0 54500 -389.35327 -389.35327 -0.17754774 0.28679818 -0.53249729 -0.2869441 -389.35327 0 54600 -389.35327 -389.35327 0.098765033 0.080377605 0.12945277 0.08646472 -389.35327 0 54700 -389.35327 -389.35327 -0.0090591506 0.027964527 -0.063425662 0.008283683 -389.35327 0 54800 -389.35327 -389.35327 -0.45298414 -0.57804202 -0.43638163 -0.34452879 -389.35327 0 54900 -389.35327 -389.35327 0.0011394681 0.0020433682 -0.0016984044 0.0030734407 -389.35327 0 55000 -389.35327 -389.35327 3.6499337e-05 6.1725886e-05 3.3666996e-06 4.4405424e-05 -389.35327 0 55100 -389.35327 -389.35327 3.9357916e-07 4.9409942e-07 1.4226702e-07 5.4437105e-07 -389.35327 0 55130 -389.35327 -389.35327 1.0040715e-08 7.0042039e-09 -1.8860226e-08 4.1978166e-08 -389.35327 0 Loop time of 0.786484 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342740185 -389.353270126 -389.353270126 Force two-norm initial, final = 1.28049 8.75026e-11 Force max component initial, final = 1.20832 5.07231e-11 Final line search alpha, max atom move = 1 5.07231e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65902 | 0.65902 | 0.65902 | 0.0 | 83.79 Neigh | 0.027819 | 0.027819 | 0.027819 | 0.0 | 3.54 Comm | 0.023601 | 0.023601 | 0.023601 | 0.0 | 3.00 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.12 Other | | 0.07488 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 55130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55130 -389.2564 -389.2564 288.14232 -36.890464 -21.439056 922.75648 -389.2564 0 55200 -389.26506 -389.26506 9.8484017 21.158655 -27.362953 35.749503 -389.26506 0 55300 -389.26524 -389.26524 -0.3851499 0.21146743 -5.9727902 4.6058731 -389.26524 0 55400 -389.26525 -389.26525 -1.3735943 -4.8380927 1.6949623 -0.97765266 -389.26525 0 55500 -389.26525 -389.26525 -1.7911812 -1.6293205 -1.1835673 -2.5606558 -389.26525 0 55600 -389.26525 -389.26525 0.024506635 -0.084917748 0.1438354 0.014602258 -389.26525 0 55700 -389.26525 -389.26525 -0.011784471 0.029640352 0.017696102 -0.082689865 -389.26525 0 55800 -389.26525 -389.26525 0.011082687 -0.061233494 0.052145049 0.042336507 -389.26525 0 55900 -389.26525 -389.26525 0.0097326667 0.013067088 0.015231237 0.00089967429 -389.26525 0 55980 -389.26525 -389.26525 1.8031997e-07 4.1342829e-05 3.4866413e-05 -7.5668282e-05 -389.26525 0 Loop time of 0.657437 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 = -389.256404925 -389.265251511 -389.265251511 Force two-norm initial, final = 1.17863 1.12778e-07 Force max component initial, final = 1.1156 9.14799e-08 Final line search alpha, max atom move = 1 9.14799e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53845 | 0.53845 | 0.53845 | 0.0 | 81.90 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 5.91 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 3.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.12 Other | | 0.05854 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 110 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 : 55980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55980 -389.17601 -389.17601 203.15543 -164.93363 -47.419452 821.81938 -389.17601 0 56000 -389.1821 -389.1821 -16.271214 -50.496352 -4.9738814 6.6565913 -389.1821 0 56100 -389.18303 -389.18303 -4.1897839 -3.1164365 -4.5584807 -4.8944344 -389.18303 0 56200 -389.18303 -389.18303 0.23168999 0.56564071 1.4875993 -1.3581701 -389.18303 0 56300 -389.18303 -389.18303 0.70723997 -0.85571614 1.6944424 1.2829936 -389.18303 0 56400 -389.18303 -389.18303 -0.080952977 -0.10394762 -0.040368145 -0.098543165 -389.18303 0 56500 -389.18303 -389.18303 -0.013383042 -0.018477627 0.065874332 -0.087545833 -389.18303 0 56600 -389.18303 -389.18303 0.0055797879 0.0045806712 0.007219165 0.0049395275 -389.18303 0 56700 -389.18303 -389.18303 -0.0095194894 -0.023877154 -0.012270668 0.0075893536 -389.18303 0 56800 -389.18303 -389.18303 -1.3732024e-06 -4.0325982e-07 -3.0257563e-06 -6.9059121e-07 -389.18303 0 56900 -389.18303 -389.18303 6.064188e-08 5.9859716e-07 -2.9968729e-07 -1.1698423e-07 -389.18303 0 56957 -389.18303 -389.18303 -3.5374585e-10 -5.6201696e-09 -3.8772265e-09 8.4361586e-09 -389.18303 0 Loop time of 0.72104 on 1 procs for 977 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 = -389.176010187 -389.183034081 -389.183034081 Force two-norm initial, final = 1.06888 1.87097e-11 Force max component initial, final = 0.99406 1.02034e-11 Final line search alpha, max atom move = 1 1.02034e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5922 | 0.5922 | 0.5922 | 0.0 | 82.13 Neigh | 0.040758 | 0.040758 | 0.040758 | 0.0 | 5.65 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 3.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.11 Other | | 0.06443 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 101 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 : 56957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56957 -389.10095 -389.10095 181.38169 -182.19233 -22.276794 748.61421 -389.10095 0 57000 -389.10636 -389.10636 31.20884 78.727945 -133.72004 148.61862 -389.10636 0 57100 -389.10677 -389.10677 -0.62304438 -0.74568381 -3.1909097 2.0674604 -389.10677 0 57200 -389.10677 -389.10677 0.23174719 0.042230921 -0.082351658 0.73536231 -389.10677 0 57300 -389.10677 -389.10677 0.18289253 -0.097345339 0.31682504 0.3291979 -389.10677 0 57400 -389.10677 -389.10677 -0.010261115 -0.019759273 0.044660132 -0.055684203 -389.10677 0 57500 -389.10677 -389.10677 0.0025491117 0.016540484 -0.0075196447 -0.0013735037 -389.10677 0 57600 -389.10677 -389.10677 0.00048257065 0.00033445317 -2.7051623e-06 0.0011159639 -389.10677 0 57673 -389.10677 -389.10677 2.4907315e-07 1.5801146e-06 -8.7664455e-07 4.3749423e-08 -389.10677 0 Loop time of 0.558275 on 1 procs for 716 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 = -389.100948249 -389.106773318 -389.106773318 Force two-norm initial, final = 0.979277 2.02777e-08 Force max component initial, final = 0.905874 4.19667e-09 Final line search alpha, max atom move = 1 4.19667e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45299 | 0.45299 | 0.45299 | 0.0 | 81.14 Neigh | 0.036141 | 0.036141 | 0.036141 | 0.0 | 6.47 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 3.22 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.12 Other | | 0.05035 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57673 -389.03475 -389.03475 203.50833 -108.94987 32.475446 686.9994 -389.03475 0 57700 -389.03909 -389.03909 -48.173157 -166.90862 45.995843 -23.606696 -389.03909 0 57800 -389.03966 -389.03966 0.29566902 -2.3494973 -0.31601633 3.5525207 -389.03966 0 57900 -389.03967 -389.03967 -0.060856926 -0.24813844 -1.9989901 2.0645578 -389.03967 0 58000 -389.03967 -389.03967 0.93951748 2.5920433 -0.67306715 0.89957626 -389.03967 0 58100 -389.03967 -389.03967 0.00050386073 0.0088188376 -0.032792634 0.025485379 -389.03967 0 58141 -389.03967 -389.03967 -3.9952075e-05 -4.0881869e-05 -0.00029208073 0.00021310637 -389.03967 0 Loop time of 0.363809 on 1 procs for 468 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034745248 -389.039667201 -389.039667201 Force two-norm initial, final = 0.884276 1.20419e-06 Force max component initial, final = 0.83164 3.53699e-07 Final line search alpha, max atom move = 1 3.53699e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30057 | 0.30057 | 0.30057 | 0.0 | 82.62 Neigh | 0.017901 | 0.017901 | 0.017901 | 0.0 | 4.92 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.04 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03376 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 58141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58141 -388.98115 -388.98115 217.02224 -25.199748 71.374405 604.89206 -388.98115 0 58200 -388.98491 -388.98491 -58.677761 -35.212089 -68.752437 -72.068757 -388.98491 0 58300 -388.98503 -388.98503 -1.5612398 -10.720309 0.0074163031 6.0291733 -388.98503 0 58400 -388.98503 -388.98503 -0.1152736 -0.13490299 -0.17597671 -0.034941098 -388.98503 0 58500 -388.98503 -388.98503 -0.19360295 -0.18914093 -0.16993987 -0.22172805 -388.98503 0 58591 -388.98503 -388.98503 1.600109e-05 1.8609957e-05 7.7802378e-06 2.1613076e-05 -388.98503 0 Loop time of 0.374866 on 1 procs for 450 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 = -388.981145748 -388.985031458 -388.985031458 Force two-norm initial, final = 0.773469 6.5042e-08 Force max component initial, final = 0.73256 2.61762e-08 Final line search alpha, max atom move = 1 2.61762e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29518 | 0.29518 | 0.29518 | 0.0 | 78.74 Neigh | 0.032872 | 0.032872 | 0.032872 | 0.0 | 8.77 Comm | 0.012362 | 0.012362 | 0.012362 | 0.0 | 3.30 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.13 Other | | 0.03388 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 58591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58591 -388.94159 -388.94159 206.55046 40.645035 79.127624 499.87872 -388.94159 0 58600 -388.9436 -388.9436 -144.46408 2.3831865 -265.11886 -170.65655 -388.9436 0 58700 -388.94431 -388.94431 8.1145523 8.3279699 15.072329 0.94335825 -388.94431 0 58800 -388.94434 -388.94434 0.27134902 0.12016003 1.4041633 -0.71027632 -388.94434 0 58900 -388.94434 -388.94434 -0.032639629 -0.52733395 0.25886618 0.17054888 -388.94434 0 59000 -388.94434 -388.94434 0.016957573 -0.10260887 0.034432088 0.1190495 -388.94434 0 59100 -388.94434 -388.94434 4.7948347e-05 -0.0011549823 0.00037289025 0.00092593711 -388.94434 0 59179 -388.94434 -388.94434 -7.0560531e-07 4.5815001e-07 -3.881729e-06 1.3067631e-06 -388.94434 0 Loop time of 0.500928 on 1 procs for 588 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 = -388.941593023 -388.944341528 -388.944341528 Force two-norm initial, final = 0.643514 4.58239e-08 Force max component initial, final = 0.60565 9.25553e-09 Final line search alpha, max atom move = 1 9.25553e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38717 | 0.38717 | 0.38717 | 0.0 | 77.29 Neigh | 0.049525 | 0.049525 | 0.049525 | 0.0 | 9.89 Comm | 0.016648 | 0.016648 | 0.016648 | 0.0 | 3.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.11 Other | | 0.0469 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 59179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59179 -388.91606 -388.91606 185.20714 101.40644 66.391268 387.82372 -388.91606 0 59200 -388.91755 -388.91755 11.32811 21.391354 8.218737 4.3742397 -388.91755 0 59300 -388.91779 -388.91779 -4.8097482 -7.7435359 -2.5786667 -4.1070419 -388.91779 0 59400 -388.91779 -388.91779 -0.74024314 0.097307965 -0.32593167 -1.9921057 -388.91779 0 59500 -388.91779 -388.91779 -0.088830753 -0.44194075 0.050981222 0.12446727 -388.91779 0 59600 -388.91779 -388.91779 0.23148144 0.32024526 -0.022444779 0.39664385 -388.91779 0 59700 -388.91779 -388.91779 0.00037095744 -0.00037056833 -0.00032403331 0.001807474 -388.91779 0 59800 -388.91779 -388.91779 -0.00027237631 -0.00094093581 -0.00028647398 0.00041028087 -388.91779 0 59900 -388.91779 -388.91779 2.8093179e-06 7.8606875e-05 -5.8571875e-05 -1.1607046e-05 -388.91779 0 59901 -388.91779 -388.91779 -1.8340409e-05 -2.3306182e-05 -3.0718799e-05 -9.9624743e-07 -388.91779 0 Loop time of 0.565681 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916060432 -388.917790558 -388.917790558 Force two-norm initial, final = 0.513775 4.81946e-08 Force max component initial, final = 0.470076 3.72459e-08 Final line search alpha, max atom move = 1 3.72459e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46418 | 0.46418 | 0.46418 | 0.0 | 82.06 Neigh | 0.030341 | 0.030341 | 0.030341 | 0.0 | 5.36 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.15 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.05247 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 59901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59901 -388.90328 -388.90328 147.4502 131.50017 41.456969 269.39346 -388.90328 0 60000 -388.90414 -388.90414 -0.38143579 -0.22552838 0.61980769 -1.5385867 -388.90414 0 60100 -388.90415 -388.90415 -0.66091805 -1.1562207 -0.79438779 -0.032145651 -388.90415 0 60200 -388.90415 -388.90415 0.027521861 0.02645572 0.032752439 0.023357425 -388.90415 0 60300 -388.90415 -388.90415 0.0087983684 0.016383423 0.0012719855 0.0087396968 -388.90415 0 60400 -388.90415 -388.90415 -3.7708167e-05 5.8476668e-05 -0.00016172086 -9.8803128e-06 -388.90415 0 60500 -388.90415 -388.90415 -1.3575621e-06 -2.4228819e-06 9.2227291e-06 -1.0872534e-05 -388.90415 0 60600 -388.90415 -388.90415 -8.9627696e-11 5.1988907e-09 1.2679313e-09 -6.7357051e-09 -388.90415 0 60680 -388.90415 -388.90415 -1.3753838e-08 -4.7897276e-09 -2.4727558e-08 -1.1744228e-08 -388.90415 0 Loop time of 0.581088 on 1 procs for 779 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 = -388.903280565 -388.904152292 -388.904152292 Force two-norm initial, final = 0.380813 3.72664e-11 Force max component initial, final = 0.326643 2.99904e-11 Final line search alpha, max atom move = 1 2.99904e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48144 | 0.48144 | 0.48144 | 0.0 | 82.85 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 4.82 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 3.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.11 Other | | 0.05258 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 60680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60680 -388.89922 -388.89922 82.211608 90.89913 14.83538 140.90031 -388.89922 0 60700 -388.89942 -388.89942 -1.408487 -10.408301 3.5557997 2.6270403 -388.89942 0 60800 -388.89947 -388.89947 1.8235894 1.4319696 -0.014573003 4.0533715 -388.89947 0 60900 -388.89947 -388.89947 -0.039618611 0.077014284 -0.21314619 0.017276069 -388.89947 0 61000 -388.89947 -388.89947 0.0040117409 -0.10288224 0.050030284 0.064887175 -388.89947 0 61100 -388.89947 -388.89947 0.00045263096 1.5476098e-05 0.0011927936 0.0001496232 -388.89947 0 61189 -388.89947 -388.89947 8.6621926e-08 -1.1565994e-06 -1.1617281e-06 2.5781932e-06 -388.89947 0 Loop time of 0.398548 on 1 procs for 509 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899219762 -388.899467507 -388.899467507 Force two-norm initial, final = 0.211084 3.7935e-09 Force max component initial, final = 0.170889 3.12705e-09 Final line search alpha, max atom move = 1 3.12705e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32674 | 0.32674 | 0.32674 | 0.0 | 81.98 Neigh | 0.021833 | 0.021833 | 0.021833 | 0.0 | 5.48 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 3.21 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.03661 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 61189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61189 -388.89903 -388.89903 10.320118 19.564222 -6.6837033 18.079836 -388.89903 0 61200 -388.89903 -388.89903 -3.1337736 0.61534029 -13.359111 3.3424495 -388.89903 0 61300 -388.89903 -388.89903 0.12991289 0.31905392 -0.023437391 0.094122147 -388.89903 0 61400 -388.89903 -388.89903 0.051987891 -0.0055636287 0.11769458 0.043832724 -388.89903 0 61500 -388.89903 -388.89903 0.089971584 0.12197016 0.16975965 -0.021815056 -388.89903 0 61600 -388.89903 -388.89903 -0.00021509403 -0.0013421932 0.00048657349 0.00021033757 -388.89903 0 61700 -388.89903 -388.89903 -1.0899252e-05 -1.4683124e-05 -8.025927e-06 -9.9887044e-06 -388.89903 0 61800 -388.89903 -388.89903 -1.1299281e-06 -1.2873748e-06 -1.1458151e-06 -9.5659437e-07 -388.89903 0 61900 -388.89903 -388.89903 -3.8135157e-09 1.040025e-09 2.9441129e-09 -1.5424685e-08 -388.89903 0 61993 -388.89903 -388.89903 2.207588e-09 3.569256e-09 9.9331306e-10 2.0601949e-09 -388.89903 0 Loop time of 0.554643 on 1 procs for 804 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899028598 -388.899032846 -388.899032846 Force two-norm initial, final = 0.0339997 7.03199e-12 Force max component initial, final = 0.0237315 4.32956e-12 Final line search alpha, max atom move = 1 4.32956e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48311 | 0.48311 | 0.48311 | 0.0 | 87.10 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.22 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 2.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.05323 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61993 -388.90191 -388.90191 -56.980163 -45.614022 -25.201885 -100.12458 -388.90191 0 62000 -388.90199 -388.90199 -5.4638502 -6.6219509 -7.0937109 -2.6758887 -388.90199 0 62100 -388.90204 -388.90204 4.8963778 3.0901759 6.2155244 5.3834331 -388.90204 0 62200 -388.90204 -388.90204 -0.050476197 0.17024004 -0.420754 0.09908537 -388.90204 0 62300 -388.90204 -388.90204 -0.0086223531 0.00055465498 -0.016831165 -0.0095905489 -388.90204 0 62400 -388.90204 -388.90204 3.4407404e-05 0.00011282429 -0.00038731685 0.00037771477 -388.90204 0 62500 -388.90204 -388.90204 -7.0363625e-08 -7.6499867e-07 6.1222789e-07 -5.8320091e-08 -388.90204 0 62600 -388.90204 -388.90204 -4.787141e-08 1.5332242e-08 -5.6184139e-08 -1.0276233e-07 -388.90204 0 62603 -388.90204 -388.90204 -3.4847561e-09 -4.9645191e-09 2.6399318e-09 -8.129681e-09 -388.90204 0 Loop time of 0.444537 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 = -388.901907988 -388.902037832 -388.902037832 Force two-norm initial, final = 0.142018 1.57799e-11 Force max component initial, final = 0.121454 9.86125e-12 Final line search alpha, max atom move = 1 9.86125e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36938 | 0.36938 | 0.36938 | 0.0 | 83.09 Neigh | 0.019162 | 0.019162 | 0.019162 | 0.0 | 4.31 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 3.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.13 Other | | 0.04139 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 62603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62603 -388.91184 -388.91184 -124.07525 -99.500521 -45.454903 -227.27032 -388.91184 0 62700 -388.91248 -388.91248 0.79527163 -1.662601 25.305368 -21.256952 -388.91248 0 62800 -388.9125 -388.9125 -3.5324963 -1.4493045 -5.2501417 -3.8980426 -388.9125 0 62900 -388.9125 -388.9125 0.048783518 0.079635995 0.050022459 0.016692101 -388.9125 0 63000 -388.9125 -388.9125 7.980394e-05 0.001915184 -0.005483131 0.0038073588 -388.9125 0 63036 -388.9125 -388.9125 0.0023362726 0.0045233581 -0.0018016605 0.0042871201 -388.9125 0 Loop time of 0.361296 on 1 procs for 433 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 = -388.911844984 -388.912495522 -388.912495522 Force two-norm initial, final = 0.316936 8.48206e-06 Force max component initial, final = 0.275657 5.48541e-06 Final line search alpha, max atom move = 1 5.48541e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28351 | 0.28351 | 0.28351 | 0.0 | 78.47 Neigh | 0.031949 | 0.031949 | 0.031949 | 0.0 | 8.84 Comm | 0.012085 | 0.012085 | 0.012085 | 0.0 | 3.34 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.03325 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 86 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 : 63036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63036 -388.93362 -388.93362 -171.77232 -98.162419 -67.513338 -349.6412 -388.93362 0 63100 -388.93503 -388.93503 -13.971472 7.2972943 -37.865857 -11.345854 -388.93503 0 63200 -388.93509 -388.93509 -0.88924707 0.70821525 -4.7180799 1.3421234 -388.93509 0 63300 -388.93509 -388.93509 -0.2308789 -0.95883576 -0.6655301 0.93172915 -388.93509 0 63400 -388.93509 -388.93509 0.020333035 -0.011417669 -0.026909944 0.09932672 -388.93509 0 63500 -388.93509 -388.93509 0.0061890076 0.0071507748 0.0050539515 0.0063622965 -388.93509 0 63600 -388.93509 -388.93509 5.1015268e-06 2.4061874e-06 1.4484158e-05 -1.5857654e-06 -388.93509 0 63700 -388.93509 -388.93509 1.6029493e-06 2.19698e-06 3.9125852e-06 -1.3007172e-06 -388.93509 0 63800 -388.93509 -388.93509 7.9342878e-09 8.2000075e-09 2.5610469e-09 1.3041809e-08 -388.93509 0 63859 -388.93509 -388.93509 -3.1189089e-10 9.1083543e-10 -1.4025173e-09 -4.4399081e-10 -388.93509 0 Loop time of 0.639493 on 1 procs for 823 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933624825 -388.935093432 -388.935093432 Force two-norm initial, final = 0.464926 7.4516e-12 Force max component initial, final = 0.42398 1.70019e-12 Final line search alpha, max atom move = 1 1.70019e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52013 | 0.52013 | 0.52013 | 0.0 | 81.33 Neigh | 0.037807 | 0.037807 | 0.037807 | 0.0 | 5.91 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 3.28 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.05962 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 63859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63859 -388.96927 -388.96927 -191.47577 -46.526899 -84.447899 -443.45252 -388.96927 0 63900 -388.97135 -388.97135 28.021785 43.042265 22.956564 18.066525 -388.97135 0 64000 -388.97158 -388.97158 0.62240705 -1.0989126 0.39813157 2.5680022 -388.97158 0 64100 -388.97158 -388.97158 0.53110019 -1.4307909 -0.12667145 3.1507629 -388.97158 0 64200 -388.97158 -388.97158 -0.068331675 -0.11125772 -0.21896052 0.12522321 -388.97158 0 64300 -388.97158 -388.97158 -9.5222707e-05 -0.00018935313 2.20104e-05 -0.00011832539 -388.97158 0 64400 -388.97158 -388.97158 -4.549325e-06 -6.5783109e-06 -1.8349496e-05 1.1279832e-05 -388.97158 0 64500 -388.97158 -388.97158 -9.5265727e-08 -2.0381784e-07 -1.6767808e-08 -6.5211536e-08 -388.97158 0 64531 -388.97158 -388.97158 -1.8260303e-09 -9.931018e-10 -1.4019533e-09 -3.0830358e-09 -388.97158 0 Loop time of 0.538043 on 1 procs for 672 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969269142 -388.971584578 -388.971584578 Force two-norm initial, final = 0.573206 5.81229e-12 Force max component initial, final = 0.537556 3.73698e-12 Final line search alpha, max atom move = 1 3.73698e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43364 | 0.43364 | 0.43364 | 0.0 | 80.60 Neigh | 0.03593 | 0.03593 | 0.03593 | 0.0 | 6.68 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 3.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.04981 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 64531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64531 -389.01801 -389.01801 -192.89417 20.944325 -89.095585 -510.53124 -389.01801 0 64600 -389.021 -389.021 -7.5226484 -12.292591 -7.0596449 -3.2157092 -389.021 0 64700 -389.02111 -389.02111 -4.0523879 -7.3609187 -0.8110517 -3.9851933 -389.02111 0 64800 -389.02111 -389.02111 -0.55559718 -1.7440097 0.30496471 -0.22774655 -389.02111 0 64900 -389.02111 -389.02111 -0.37461061 -0.015607024 -0.10713708 -1.0010877 -389.02111 0 65000 -389.02111 -389.02111 -0.0085238389 -0.012058546 -0.010234935 -0.0032780361 -389.02111 0 65087 -389.02111 -389.02111 0.0055959917 0.0070789396 0.0067906148 0.0029184208 -389.02111 0 Loop time of 0.487053 on 1 procs for 556 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 = -389.018009539 -389.02111492 -389.02111492 Force two-norm initial, final = 0.657644 1.25179e-05 Force max component initial, final = 0.618633 8.57425e-06 Final line search alpha, max atom move = 1 8.57425e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37695 | 0.37695 | 0.37695 | 0.0 | 77.39 Neigh | 0.050215 | 0.050215 | 0.050215 | 0.0 | 10.31 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 3.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.04302 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 140 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 : 65087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65087 -389.07763 -389.07763 -184.90406 90.532883 -71.634993 -573.61007 -389.07763 0 65100 -389.08079 -389.08079 -14.36545 -31.943286 11.674515 -22.82758 -389.08079 0 65200 -389.08154 -389.08154 -0.50805612 0.98516869 -4.7007398 2.1914028 -389.08154 0 65300 -389.08156 -389.08156 1.2023025 0.41312913 0.88674863 2.3070296 -389.08156 0 65400 -389.08156 -389.08156 0.2890362 0.076424062 -0.61161126 1.4022958 -389.08156 0 65500 -389.08156 -389.08156 -0.30311243 -0.49373496 -0.14312846 -0.27247387 -389.08156 0 65600 -389.08156 -389.08156 0.00021361725 -0.0015275633 0.00029513059 0.0018732844 -389.08156 0 65700 -389.08156 -389.08156 2.5671342e-05 -0.00016650326 0.00014714366 9.6373621e-05 -389.08156 0 65711 -389.08156 -389.08156 -1.3372837e-05 1.476027e-05 -0.00073899195 0.00068411317 -389.08156 0 Loop time of 0.481168 on 1 procs for 624 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 = -389.077626132 -389.081556388 -389.081556388 Force two-norm initial, final = 0.742856 1.22255e-06 Force max component initial, final = 0.6948 8.94877e-07 Final line search alpha, max atom move = 1 8.94877e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39086 | 0.39086 | 0.39086 | 0.0 | 81.23 Neigh | 0.029578 | 0.029578 | 0.029578 | 0.0 | 6.15 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.15 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.21 Other | | 0.04442 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 65711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65711 -389.14499 -389.14499 -180.72387 155.05912 -29.261382 -667.96935 -389.14499 0 65800 -389.14997 -389.14997 20.133382 21.171803 47.130554 -7.902212 -389.14997 0 65900 -389.15005 -389.15005 0.20351795 -1.6710128 4.557866 -2.2762994 -389.15005 0 66000 -389.15005 -389.15005 -0.40470719 1.4544887 0.0018283763 -2.6704387 -389.15005 0 66100 -389.15006 -389.15006 0.062919262 -0.062658713 -0.11480117 0.36621767 -389.15006 0 66200 -389.15006 -389.15006 0.62541568 0.97335156 0.79903947 0.10385601 -389.15006 0 66300 -389.15006 -389.15006 0.22367914 0.26014882 0.25640786 0.15448073 -389.15006 0 66400 -389.15006 -389.15006 -0.0081944331 -0.25418992 -0.1950759 0.42468252 -389.15006 0 66500 -389.15006 -389.15006 0.0027294305 0.0036184265 0.0036350733 0.00093479177 -389.15006 0 66600 -389.15006 -389.15006 0.00047087154 0.0006295012 0.0011658703 -0.00038275683 -389.15006 0 66700 -389.15006 -389.15006 3.8529352e-07 2.2184965e-06 9.545223e-07 -2.0171382e-06 -389.15006 0 66744 -389.15006 -389.15006 -1.7746476e-07 -1.6066089e-07 -2.0791848e-07 -1.638149e-07 -389.15006 0 Loop time of 0.788102 on 1 procs for 1033 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 = -389.144991991 -389.15005588 -389.15005588 Force two-norm initial, final = 0.867479 4.06686e-10 Force max component initial, final = 0.808789 2.51676e-10 Final line search alpha, max atom move = 1 2.51676e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65722 | 0.65722 | 0.65722 | 0.0 | 83.39 Neigh | 0.031333 | 0.031333 | 0.031333 | 0.0 | 3.98 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.11 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.12 Other | | 0.07386 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 86 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 : 66744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66744 -389.21819 -389.21819 -224.82818 154.20598 6.8032284 -835.49375 -389.21819 0 66800 -389.22495 -389.22495 -4.6219759 -90.333251 53.244155 23.223169 -389.22495 0 66900 -389.22541 -389.22541 -2.3391889 -0.76033861 -3.1440563 -3.1131718 -389.22541 0 67000 -389.22541 -389.22541 -3.1226014 -0.94002543 -2.0341739 -6.3936048 -389.22541 0 67100 -389.22542 -389.22542 -0.12644549 -0.36355703 -1.9107391 1.8949597 -389.22542 0 67200 -389.22542 -389.22542 -0.28998607 -0.4537905 -0.063228077 -0.35293964 -389.22542 0 67300 -389.22542 -389.22542 -0.0056782074 -0.0039052928 -0.0073400843 -0.005789245 -389.22542 0 67366 -389.22542 -389.22542 -0.0011112573 -0.019833579 -0.00023073664 0.016730544 -389.22542 0 Loop time of 0.444118 on 1 procs for 622 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 = -389.218189482 -389.225416486 -389.225416486 Force two-norm initial, final = 1.06616 3.2027e-05 Force max component initial, final = 1.01123 2.39899e-05 Final line search alpha, max atom move = 1 2.39899e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36255 | 0.36255 | 0.36255 | 0.0 | 81.63 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 5.94 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 3.20 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.13 Other | | 0.0403 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 78 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 : 67366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67366 -389.30036 -389.30036 -340.24969 41.323584 -1.8735213 -1060.1991 -389.30036 0 67400 -389.30984 -389.30984 -166.75989 -134.59495 -272.18271 -93.502004 -389.30984 0 67500 -389.31121 -389.31121 -56.693464 -141.71101 21.034551 -49.403928 -389.31121 0 67600 -389.31126 -389.31126 1.5309349 2.3089193 1.3499763 0.93390922 -389.31126 0 67700 -389.31126 -389.31126 -0.11705938 -0.37074075 0.037408148 -0.017845545 -389.31126 0 67800 -389.31126 -389.31126 -0.023529623 -0.17959204 -0.0034099641 0.11241314 -389.31126 0 67900 -389.31126 -389.31126 -0.00099449965 0.0011369848 -0.01174424 0.0076237558 -389.31126 0 68000 -389.31126 -389.31126 -6.831876e-06 -4.5244845e-05 1.77216e-05 7.0276169e-06 -389.31126 0 68100 -389.31126 -389.31126 1.4097851e-05 1.4654822e-05 1.4418108e-05 1.3220623e-05 -389.31126 0 68200 -389.31126 -389.31126 4.3781577e-10 6.1587758e-09 -1.2952947e-09 -3.5500338e-09 -389.31126 0 68206 -389.31126 -389.31126 -1.4235258e-08 -2.8518566e-08 7.5056927e-09 -2.1692902e-08 -389.31126 0 Loop time of 0.65101 on 1 procs for 840 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 = -389.300363435 -389.311264776 -389.311264776 Force two-norm initial, final = 1.32501 4.56776e-11 Force max component initial, final = 1.28256 3.44719e-11 Final line search alpha, max atom move = 1 3.44719e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52983 | 0.52983 | 0.52983 | 0.0 | 81.39 Neigh | 0.040126 | 0.040126 | 0.040126 | 0.0 | 6.16 Comm | 0.020608 | 0.020608 | 0.020608 | 0.0 | 3.17 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.12 Other | | 0.05947 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 122 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 : 68206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68206 -389.39936 -389.39936 -464.41662 -113.18592 -40.865637 -1239.1983 -389.39936 0 68300 -389.41297 -389.41297 40.296869 71.003761 90.812681 -40.925834 -389.41297 0 68400 -389.41368 -389.41368 16.74557 19.670679 22.772778 7.7932519 -389.41368 0 68500 -389.41371 -389.41371 -1.5435101 -1.7229078 -3.4013997 0.49377719 -389.41371 0 68600 -389.41372 -389.41372 -4.4380526 -5.1858502 -7.2975274 -0.83078018 -389.41372 0 68700 -389.41372 -389.41372 -0.18745277 -0.4774478 0.36195443 -0.44686495 -389.41372 0 68800 -389.41372 -389.41372 -0.0092800442 -0.013531615 -0.0033552023 -0.010953315 -389.41372 0 68900 -389.41372 -389.41372 -2.3078627e-05 -3.7259874e-05 -4.4251242e-06 -2.7550883e-05 -389.41372 0 69000 -389.41372 -389.41372 7.829029e-07 1.5506721e-06 3.6522471e-07 4.3281194e-07 -389.41372 0 69017 -389.41372 -389.41372 4.5225061e-08 -8.5106925e-09 -2.5651901e-07 4.0070489e-07 -389.41372 0 Loop time of 0.677543 on 1 procs for 811 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 = -389.39936005 -389.413719864 -389.413719864 Force two-norm initial, final = 1.55235 5.80355e-10 Force max component initial, final = 1.49804 4.84386e-10 Final line search alpha, max atom move = 1 4.84386e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4852 | 0.4852 | 0.4852 | 0.0 | 71.61 Neigh | 0.11209 | 0.11209 | 0.11209 | 0.0 | 16.54 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.66 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.11 Other | | 0.05456 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 328 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69017 -389.51728 -389.51728 -504.25575 -186.04677 -40.524971 -1286.1955 -389.51728 0 69100 -389.53211 -389.53211 -47.627921 -48.291987 -37.518619 -57.073156 -389.53211 0 69200 -389.53235 -389.53235 -8.2507652 -1.6780639 -5.9922969 -17.081935 -389.53235 0 69300 -389.53236 -389.53236 -0.077743648 -0.081759447 -0.71648097 0.56500947 -389.53236 0 69400 -389.53236 -389.53236 -0.66473646 -0.58775477 -0.49936694 -0.90708767 -389.53236 0 69500 -389.53236 -389.53236 0.020322915 0.12694565 0.064138709 -0.13011562 -389.53236 0 69600 -389.53236 -389.53236 0.00017911021 0.0007530763 0.0017992324 -0.0020149781 -389.53236 0 69700 -389.53236 -389.53236 -4.6180176e-05 7.985178e-05 0.00016593099 -0.0003843233 -389.53236 0 69729 -389.53236 -389.53236 -0.00012459983 -0.00012633206 -0.00012617896 -0.00012128848 -389.53236 0 Loop time of 0.561666 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 = -389.517284019 -389.532361349 -389.532361349 Force two-norm initial, final = 1.6226 5.85928e-07 Force max component initial, final = 1.5535 1.52454e-07 Final line search alpha, max atom move = 1 1.52454e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43962 | 0.43962 | 0.43962 | 0.0 | 78.27 Neigh | 0.050929 | 0.050929 | 0.050929 | 0.0 | 9.07 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 3.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05136 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69729 -389.64399 -389.64399 -466.20429 -194.62138 14.200755 -1218.1922 -389.64399 0 69800 -389.65658 -389.65658 -17.400923 -36.748749 -17.729492 2.2754724 -389.65658 0 69900 -389.65719 -389.65719 -24.689109 -45.358384 -1.4351809 -27.273762 -389.65719 0 70000 -389.65724 -389.65724 -0.17791662 -2.0340055 0.92954116 0.57071443 -389.65724 0 70100 -389.65725 -389.65725 0.42064127 0.21221982 0.88484651 0.1648575 -389.65725 0 70200 -389.65725 -389.65725 0.00024948172 -0.0001113112 0.003741043 -0.0028812866 -389.65725 0 70300 -389.65725 -389.65725 -0.00038392124 -0.0007414625 -0.00039270279 -1.7598421e-05 -389.65725 0 70375 -389.65725 -389.65725 -2.2293611e-05 -3.0357631e-05 -2.4356467e-06 -3.4087556e-05 -389.65725 0 Loop time of 0.528859 on 1 procs for 646 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 = -389.643994541 -389.657247522 -389.657247522 Force two-norm initial, final = 1.54182 5.88727e-08 Force max component initial, final = 1.47013 4.11381e-08 Final line search alpha, max atom move = 1 4.11381e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39751 | 0.39751 | 0.39751 | 0.0 | 75.16 Neigh | 0.067017 | 0.067017 | 0.067017 | 0.0 | 12.67 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.48 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.11 Other | | 0.04526 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 178 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 : 70375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70375 -389.76359 -389.76359 -389.85109 -210.4689 95.504723 -1054.5891 -389.76359 0 70400 -389.77203 -389.77203 -8.0956132 77.859233 -33.656793 -68.489279 -389.77203 0 70500 -389.77324 -389.77324 5.6315805 0.42005424 12.573826 3.900861 -389.77324 0 70600 -389.77328 -389.77328 -1.0808556 -1.9259232 0.44643599 -1.7630795 -389.77328 0 70700 -389.77328 -389.77328 -0.63711801 -0.58418055 -1.7064658 0.37929234 -389.77328 0 70800 -389.77328 -389.77328 -0.029583876 -0.077511088 0.05201379 -0.063254329 -389.77328 0 70900 -389.77328 -389.77328 -0.17356692 -0.2813059 -0.17512861 -0.064266267 -389.77328 0 71000 -389.77328 -389.77328 0.017749426 0.018406696 -0.027852223 0.062693805 -389.77328 0 71100 -389.77328 -389.77328 -0.00050914922 0.0015913347 -0.0021909615 -0.00092782086 -389.77328 0 71112 -389.77328 -389.77328 -0.0025561055 -0.0038016619 -0.0047883008 0.00092164621 -389.77328 0 Loop time of 0.607033 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.763590226 -389.773277567 -389.773277567 Force two-norm initial, final = 1.34987 8.01957e-06 Force max component initial, final = 1.27179 5.77107e-06 Final line search alpha, max atom move = 1 5.77107e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47719 | 0.47719 | 0.47719 | 0.0 | 78.61 Neigh | 0.054533 | 0.054533 | 0.054533 | 0.0 | 8.98 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 3.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.05438 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 145 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 : 71112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71112 -389.85944 -389.85944 -286.28045 -252.3886 187.44801 -793.90075 -389.85944 0 71200 -389.86472 -389.86472 -10.048574 -2.0557333 -20.33157 -7.7584193 -389.86472 0 71300 -389.86481 -389.86481 0.1446236 -2.1536283 -0.071667926 2.659167 -389.86481 0 71400 -389.86481 -389.86481 -0.78187645 -0.27096955 -1.5755823 -0.49907749 -389.86481 0 71500 -389.86481 -389.86481 0.010644392 -0.044961784 0.032102722 0.044792238 -389.86481 0 71600 -389.86481 -389.86481 0.0018256191 0.0048975933 0.10622609 -0.10564683 -389.86481 0 71700 -389.86481 -389.86481 0.00010996215 -0.0042310806 0.0031103882 0.0014505788 -389.86481 0 71800 -389.86481 -389.86481 2.5115566e-06 1.4841345e-06 -1.4443861e-05 2.0494397e-05 -389.86481 0 71900 -389.86481 -389.86481 -1.2156801e-08 -5.1646531e-08 1.6751476e-08 -1.5753489e-09 -389.86481 0 71957 -389.86481 -389.86481 4.3575618e-10 2.019155e-09 4.9307367e-09 -5.6426232e-09 -389.86481 0 Loop time of 0.636651 on 1 procs for 845 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.859437732 -389.86481293 -389.86481293 Force two-norm initial, final = 1.06539 3.22504e-11 Force max component initial, final = 0.956905 7.66617e-12 Final line search alpha, max atom move = 1 7.66617e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52127 | 0.52127 | 0.52127 | 0.0 | 81.88 Neigh | 0.034072 | 0.034072 | 0.034072 | 0.0 | 5.35 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 3.32 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.13 Other | | 0.05921 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71957 -389.91866 -389.91866 -170.12518 -306.9202 271.54006 -474.99539 -389.91866 0 72000 -389.9205 -389.9205 -8.9803015 -6.3116631 -17.997008 -2.6322331 -389.9205 0 72100 -389.92058 -389.92058 -1.400324 -0.39627514 -1.62938 -2.175317 -389.92058 0 72200 -389.92058 -389.92058 0.49648895 0.53429517 0.73209792 0.22307375 -389.92058 0 72300 -389.92058 -389.92058 0.76236966 0.66320242 1.1461321 0.47777444 -389.92058 0 72400 -389.92058 -389.92058 0.0092690316 0.0057474942 0.0033850982 0.018674502 -389.92058 0 72500 -389.92058 -389.92058 0.0096026241 0.020189191 -0.00039069728 0.0090093784 -389.92058 0 72600 -389.92058 -389.92058 0.00049186528 0.00032098364 0.0010167429 0.00013786928 -389.92058 0 72635 -389.92058 -389.92058 -0.00030419927 -0.00049507736 -0.000369493 -4.8027444e-05 -389.92058 0 Loop time of 0.531473 on 1 procs for 678 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 = -389.918658864 -389.920579592 -389.920579592 Force two-norm initial, final = 0.774081 7.52207e-07 Force max component initial, final = 0.572326 5.96513e-07 Final line search alpha, max atom move = 1 5.96513e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44182 | 0.44182 | 0.44182 | 0.0 | 83.13 Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 3.90 Comm | 0.016461 | 0.016461 | 0.016461 | 0.0 | 3.10 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.13 Other | | 0.05163 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 72635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72635 -389.93696 -389.93696 -53.7211 -346.7167 331.5924 -146.03899 -389.93696 0 72700 -389.93723 -389.93723 -1.4289011 -2.208943 -9.0116069 6.9338466 -389.93723 0 72800 -389.93723 -389.93723 0.069058148 0.074307259 0.31011179 -0.1772446 -389.93723 0 72900 -389.93723 -389.93723 -0.035923245 -0.033516265 0.051126453 -0.12537992 -389.93723 0 73000 -389.93723 -389.93723 -0.003232353 0.057766598 0.062925266 -0.13038892 -389.93723 0 73100 -389.93723 -389.93723 -0.00032634489 -0.00062721117 -0.00049829137 0.00014646788 -389.93723 0 73200 -389.93723 -389.93723 -3.714905e-06 -6.6341662e-06 -5.2622445e-06 7.516957e-07 -389.93723 0 73300 -389.93723 -389.93723 -1.7843993e-08 -1.4264677e-08 -1.5853705e-08 -2.3413597e-08 -389.93723 0 73400 -389.93723 -389.93723 4.62997e-09 1.2687619e-08 5.6826554e-09 -4.4803645e-09 -389.93723 0 73406 -389.93723 -389.93723 2.6706158e-09 3.595217e-09 1.1037508e-09 3.3128797e-09 -389.93723 0 Loop time of 0.53489 on 1 procs for 771 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 = -389.936960233 -389.937227702 -389.937227702 Force two-norm initial, final = 0.606214 7.39679e-12 Force max component initial, final = 0.417686 4.33193e-12 Final line search alpha, max atom move = 1 4.33193e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45697 | 0.45697 | 0.45697 | 0.0 | 85.43 Neigh | 0.010015 | 0.010015 | 0.010015 | 0.0 | 1.87 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.03 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.13 Other | | 0.05086 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 73406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73406 -389.91973 -389.91973 55.752374 10.728245 3.6414061 152.88747 -389.91973 0 73500 -389.91991 -389.91991 0.035739502 0.54735827 -0.3120175 -0.12812227 -389.91991 0 73600 -389.91991 -389.91991 -0.21061097 -0.016449392 -0.33297157 -0.28241194 -389.91991 0 73700 -389.91991 -389.91991 0.034119855 0.041875404 0.0054740646 0.055010097 -389.91991 0 73736 -389.91991 -389.91991 0.00046187483 0.0006550085 0.00076540406 -3.4788076e-05 -389.91991 0 Loop time of 0.232599 on 1 procs for 330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.91972701 -389.919908152 -389.919908152 Force two-norm initial, final = 0.19221 2.44929e-06 Force max component initial, final = 0.184172 9.22087e-07 Final line search alpha, max atom move = 1 9.22087e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19584 | 0.19584 | 0.19584 | 0.0 | 84.20 Neigh | 0.0068514 | 0.0068514 | 0.0068514 | 0.0 | 2.95 Comm | 0.0072384 | 0.0072384 | 0.0072384 | 0.0 | 3.11 Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.12 Other | | 0.02233 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 73736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73736 -389.89847 -389.89847 60.215621 -337.74959 342.67612 175.72032 -389.89847 0 73800 -389.89883 -389.89883 2.2217938 3.937724 9.5486443 -6.8209867 -389.89883 0 73900 -389.89883 -389.89883 0.064007814 0.083096253 0.088520668 0.02040652 -389.89883 0 74000 -389.89883 -389.89883 -0.013670863 0.025125052 -0.12074025 0.054602606 -389.89883 0 74100 -389.89883 -389.89883 0.0057425033 0.015691797 0.0038015937 -0.0022658806 -389.89883 0 74200 -389.89883 -389.89883 7.5639192e-05 0.00055965274 -0.0007030163 0.00037028113 -389.89883 0 74257 -389.89883 -389.89883 -0.0001184088 -0.00013480505 -0.00014043644 -7.9984921e-05 -389.89883 0 Loop time of 0.391653 on 1 procs for 521 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 = -389.898469371 -389.898828888 -389.898828888 Force two-norm initial, final = 0.620514 2.54124e-07 Force max component initial, final = 0.412819 1.69154e-07 Final line search alpha, max atom move = 1 1.69154e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 83.45 Neigh | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.78 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 3.12 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.12 Other | | 0.03721 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 74257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74257 -389.85411 -389.85411 157.44184 -281.79917 341.15734 412.96734 -389.85411 0 74300 -389.85537 -389.85537 16.109694 14.665687 6.1831925 27.480202 -389.85537 0 74400 -389.85545 -389.85545 1.3184808 -2.0185326 2.8743408 3.099634 -389.85545 0 74500 -389.85545 -389.85545 0.29309059 0.58900456 0.053455652 0.23681154 -389.85545 0 74600 -389.85545 -389.85545 0.077945947 -0.013551894 0.15021308 0.097176661 -389.85545 0 74656 -389.85545 -389.85545 9.9823025e-05 0.0003520398 -0.00015678754 0.00010421681 -389.85545 0 Loop time of 0.328474 on 1 procs for 399 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.854114125 -389.855452155 -389.855452155 Force two-norm initial, final = 0.742443 1.91263e-06 Force max component initial, final = 0.49753 4.72359e-07 Final line search alpha, max atom move = 1 4.72359e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26043 | 0.26043 | 0.26043 | 0.0 | 79.28 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 8.05 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 3.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.02984 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 74656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74656 -389.80014 -389.80014 230.88548 -184.01781 318.10707 558.56718 -389.80014 0 74700 -389.80226 -389.80226 1.3437975 -18.285707 31.955948 -9.6388493 -389.80226 0 74800 -389.80237 -389.80237 -0.19539823 4.002178 -5.1683559 0.57998325 -389.80237 0 74900 -389.80237 -389.80237 -0.068877335 0.070835182 -0.073897747 -0.20356944 -389.80237 0 75000 -389.80237 -389.80237 -0.0015690625 -0.0027414363 0.0026719723 -0.0046377233 -389.80237 0 75100 -389.80237 -389.80237 0.00013159433 0.00012495598 0.00014150629 0.00012832071 -389.80237 0 75200 -389.80237 -389.80237 1.8478989e-08 3.7079284e-08 2.8846818e-08 -1.0489135e-08 -389.80237 0 75228 -389.80237 -389.80237 7.4299123e-09 -8.8002786e-09 -5.3803429e-09 3.6470358e-08 -389.80237 0 Loop time of 0.447075 on 1 procs for 572 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.800135073 -389.802367192 -389.802367192 Force two-norm initial, final = 0.825523 5.3637e-11 Force max component initial, final = 0.673059 4.3945e-11 Final line search alpha, max atom move = 1 4.3945e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36677 | 0.36677 | 0.36677 | 0.0 | 82.04 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 5.22 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.12 Other | | 0.04209 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 75228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75228 -389.74816 -389.74816 273.64677 -61.496413 282.00807 600.42865 -389.74816 0 75300 -389.75065 -389.75065 -71.744061 -81.398072 -111.30051 -22.533599 -389.75065 0 75400 -389.75067 -389.75067 -1.9915982 -1.3443117 -2.8528689 -1.7776139 -389.75067 0 75500 -389.75068 -389.75068 0.22266548 0.5246294 0.087798733 0.055568298 -389.75068 0 75600 -389.75068 -389.75068 -0.0022095875 0.0041429786 0.00011530332 -0.010887044 -389.75068 0 75700 -389.75068 -389.75068 -9.1967562e-05 9.1562162e-05 0.00022534425 -0.00059280909 -389.75068 0 75800 -389.75068 -389.75068 -2.4441624e-06 -2.1223753e-06 -1.8370573e-06 -3.3730546e-06 -389.75068 0 75829 -389.75068 -389.75068 1.3624348e-06 2.5354598e-06 1.1537774e-06 3.9806733e-07 -389.75068 0 Loop time of 0.454302 on 1 procs for 601 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 = -389.748159836 -389.750675189 -389.750675189 Force two-norm initial, final = 0.824918 3.52916e-09 Force max component initial, final = 0.723689 3.05707e-09 Final line search alpha, max atom move = 1 3.05707e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36846 | 0.36846 | 0.36846 | 0.0 | 81.10 Neigh | 0.02727 | 0.02727 | 0.02727 | 0.0 | 6.00 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 3.31 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.04287 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 75829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75829 -389.7065 -389.7065 293.78737 70.18165 238.10626 573.07421 -389.7065 0 75900 -389.70871 -389.70871 -7.9401934 -12.724076 -5.8178964 -5.2786075 -389.70871 0 76000 -389.70877 -389.70877 -0.48529346 10.050737 5.4718564 -16.978474 -389.70877 0 76100 -389.70877 -389.70877 0.44187244 0.064802012 0.68945346 0.57136184 -389.70877 0 76200 -389.70877 -389.70877 -0.093461614 -0.10814147 -0.067915412 -0.10432796 -389.70877 0 76300 -389.70877 -389.70877 -0.0023845268 0.0082537877 -0.021751325 0.006343957 -389.70877 0 76356 -389.70877 -389.70877 -5.671586e-05 -0.00029625939 0.0003291624 -0.00020305059 -389.70877 0 Loop time of 0.401516 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706497696 -389.70876949 -389.70876949 Force two-norm initial, final = 0.773182 1.19914e-06 Force max component initial, final = 0.690939 3.96993e-07 Final line search alpha, max atom move = 1 3.96993e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32503 | 0.32503 | 0.32503 | 0.0 | 80.95 Neigh | 0.026517 | 0.026517 | 0.026517 | 0.0 | 6.60 Comm | 0.012831 | 0.012831 | 0.012831 | 0.0 | 3.20 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.12 Other | | 0.03657 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 68 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 : 76356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76356 -389.67989 -389.67989 272.78732 142.03163 183.88417 492.44615 -389.67989 0 76400 -389.68142 -389.68142 -32.353618 -53.295295 0.54933235 -44.314893 -389.68142 0 76500 -389.6815 -389.6815 -4.3829354 -16.45502 0.056062652 3.2501511 -389.6815 0 76600 -389.68151 -389.68151 0.05388252 0.19833109 -0.098072883 0.061389349 -389.68151 0 76700 -389.68151 -389.68151 0.12593014 0.29100906 0.066274854 0.020506497 -389.68151 0 76800 -389.68151 -389.68151 0.013277346 0.035628453 0.041034522 -0.036830938 -389.68151 0 76900 -389.68151 -389.68151 0.0014965704 -0.00064233356 0.0042288478 0.00090319699 -389.68151 0 77000 -389.68151 -389.68151 -0.0017583778 -0.0049804994 -0.0021105869 0.0018159528 -389.68151 0 77100 -389.68151 -389.68151 0.0007024173 0.0008227758 0.00061230168 0.00067217442 -389.68151 0 77200 -389.68151 -389.68151 1.9805388e-08 2.171042e-08 1.9889834e-08 1.7815908e-08 -389.68151 0 77258 -389.68151 -389.68151 1.5244689e-08 1.0099215e-08 2.4670229e-08 1.0964622e-08 -389.68151 0 Loop time of 0.709198 on 1 procs for 902 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 = -389.679885098 -389.681509896 -389.681509896 Force two-norm initial, final = 0.672078 3.92604e-11 Force max component initial, final = 0.593935 2.97646e-11 Final line search alpha, max atom move = 1 2.97646e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57848 | 0.57848 | 0.57848 | 0.0 | 81.57 Neigh | 0.039976 | 0.039976 | 0.039976 | 0.0 | 5.64 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 3.16 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06731 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77258 -389.66678 -389.66678 193.65116 96.229645 119.3163 365.40754 -389.66678 0 77300 -389.66753 -389.66753 2.5248591 0.35855292 5.5559954 1.6600291 -389.66753 0 77400 -389.66758 -389.66758 0.20422596 0.046517693 -0.14400152 0.71016169 -389.66758 0 77500 -389.66758 -389.66758 0.12511434 0.86162943 -0.27258948 -0.21369691 -389.66758 0 77600 -389.66758 -389.66758 0.13424915 0.13697484 0.12579622 0.13997639 -389.66758 0 77700 -389.66758 -389.66758 0.0026399111 0.057076497 -0.0054807473 -0.043676017 -389.66758 0 77800 -389.66758 -389.66758 6.7160888e-05 0.00011485161 9.368301e-05 -7.0519597e-06 -389.66758 0 77900 -389.66758 -389.66758 -1.6443899e-06 -4.2833052e-06 -2.3198571e-06 1.6699928e-06 -389.66758 0 77972 -389.66758 -389.66758 4.4368284e-09 5.643028e-07 -2.1635919e-06 1.6125996e-06 -389.66758 0 Loop time of 0.543629 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.666781432 -389.667584594 -389.667584594 Force two-norm initial, final = 0.487197 3.74825e-09 Force max component initial, final = 0.440859 2.61098e-09 Final line search alpha, max atom move = 1 2.61098e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44467 | 0.44467 | 0.44467 | 0.0 | 81.80 Neigh | 0.03017 | 0.03017 | 0.03017 | 0.0 | 5.55 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 3.19 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.13 Other | | 0.05061 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 77972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77972 -389.66011 -389.66011 104.98008 21.107207 59.132902 234.70014 -389.66011 0 78000 -389.66033 -389.66033 9.4748431 0.89503398 15.66521 11.864285 -389.66033 0 78100 -389.66037 -389.66037 -0.8968199 -1.7551348 -0.55907542 -0.37624945 -389.66037 0 78200 -389.66037 -389.66037 -0.5031416 -0.30366546 -1.0009558 -0.20480355 -389.66037 0 78300 -389.66037 -389.66037 -0.43299216 -0.7666132 -0.3015699 -0.23079337 -389.66037 0 78400 -389.66037 -389.66037 0.21144307 0.40253966 0.073213519 0.15857603 -389.66037 0 78489 -389.66037 -389.66037 -0.068538268 -0.061685632 -0.058575498 -0.085353673 -389.66037 0 Loop time of 0.398415 on 1 procs for 517 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 = -389.660112297 -389.660370453 -389.660370453 Force two-norm initial, final = 0.296527 0.00015623 Force max component initial, final = 0.283228 0.000103002 Final line search alpha, max atom move = 1 0.000103002 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33519 | 0.33519 | 0.33519 | 0.0 | 84.13 Neigh | 0.013922 | 0.013922 | 0.013922 | 0.0 | 3.49 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 3.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.12 Other | | 0.03665 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 78489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78489 -389.65521 -389.65521 51.754547 12.133369 11.449319 131.68095 -389.65521 0 78500 -389.65524 -389.65524 -9.5228537 -15.591667 -0.61406667 -12.362828 -389.65524 0 78600 -389.65526 -389.65526 -1.4140141 -0.67691901 -2.3860953 -1.1790279 -389.65526 0 78700 -389.65526 -389.65526 0.80842907 0.41885143 0.28665079 1.719785 -389.65526 0 78800 -389.65526 -389.65526 0.072153077 0.27969166 -0.53613716 0.47290473 -389.65526 0 78900 -389.65526 -389.65526 0.00064458004 0.0095993797 -0.007631677 -3.3962631e-05 -389.65526 0 79000 -389.65526 -389.65526 -0.00047185396 0.0077373337 -0.0099734428 0.00082054722 -389.65526 0 79100 -389.65526 -389.65526 -0.00066828315 -0.00046507203 -0.00090574417 -0.00063403326 -389.65526 0 79200 -389.65526 -389.65526 -4.2915095e-05 -3.4727331e-05 -3.7122783e-05 -5.689517e-05 -389.65526 0 79300 -389.65526 -389.65526 9.6387371e-08 1.6350823e-07 9.3711686e-08 3.19422e-08 -389.65526 0 79396 -389.65526 -389.65526 1.3691939e-08 8.1591266e-09 2.3504415e-08 9.4122748e-09 -389.65526 0 Loop time of 0.683522 on 1 procs for 907 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655206635 -389.655262458 -389.655262458 Force two-norm initial, final = 0.160935 3.22955e-11 Force max component initial, final = 0.158928 2.83702e-11 Final line search alpha, max atom move = 1 2.83702e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58915 | 0.58915 | 0.58915 | 0.0 | 86.19 Neigh | 0.00788 | 0.00788 | 0.00788 | 0.0 | 1.15 Comm | 0.021176 | 0.021176 | 0.021176 | 0.0 | 3.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.13 Other | | 0.06427 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 79396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79396 -389.65454 -389.65454 -4.4323498 -17.013079 -36.172149 39.888179 -389.65454 0 79400 -389.65461 -389.65461 44.358328 3.8790826 82.414914 46.780987 -389.65461 0 79500 -389.65462 -389.65462 -0.07395049 -0.081713089 -0.23673481 0.096596424 -389.65462 0 79600 -389.65462 -389.65462 -0.096787784 -0.06161273 -0.012953367 -0.21579725 -389.65462 0 79700 -389.65462 -389.65462 -0.012170535 -0.0059787341 -0.047411089 0.01687822 -389.65462 0 79800 -389.65462 -389.65462 2.8540568e-05 -0.0010120612 -0.0040379101 0.0051355931 -389.65462 0 79900 -389.65462 -389.65462 1.3072068e-07 -3.6785234e-07 -8.5705932e-08 8.4572032e-07 -389.65462 0 80000 -389.65462 -389.65462 -7.3749588e-09 -1.4008977e-08 -2.2802099e-08 1.46862e-08 -389.65462 0 80017 -389.65462 -389.65462 -3.0916186e-09 1.668756e-09 -1.298261e-09 -9.6453508e-09 -389.65462 0 Loop time of 0.469574 on 1 procs for 621 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 = -389.654539818 -389.654621167 -389.654621167 Force two-norm initial, final = 0.0815728 2.68513e-11 Force max component initial, final = 0.048145 1.16415e-11 Final line search alpha, max atom move = 1 1.16415e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40681 | 0.40681 | 0.40681 | 0.0 | 86.63 Neigh | 0.0038221 | 0.0038221 | 0.0038221 | 0.0 | 0.81 Comm | 0.01355 | 0.01355 | 0.01355 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.04468 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 80017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80017 -389.66414 -389.66414 -62.289882 -72.040519 -86.264946 -28.564182 -389.66414 0 80100 -389.66447 -389.66447 -0.19299875 -2.0850013 0.39068057 1.1153245 -389.66447 0 80200 -389.66447 -389.66447 -0.072890266 -0.402921 0.01637959 0.16787062 -389.66447 0 80300 -389.66447 -389.66447 -0.02696974 0.042411731 -0.0044977018 -0.11882325 -389.66447 0 80400 -389.66447 -389.66447 -0.02875796 -0.070420434 0.10945546 -0.12530891 -389.66447 0 80500 -389.66447 -389.66447 -0.00013542144 -0.00029356256 -0.00023308051 0.00012037874 -389.66447 0 80600 -389.66447 -389.66447 -6.3247375e-05 -4.3665014e-05 -9.4539808e-05 -5.1537305e-05 -389.66447 0 80632 -389.66447 -389.66447 -7.0915526e-06 -1.9654367e-05 -2.9438732e-05 2.7818441e-05 -389.66447 0 Loop time of 0.460432 on 1 procs for 615 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 = -389.664135781 -389.664467728 -389.664467728 Force two-norm initial, final = 0.163501 5.49592e-08 Force max component initial, final = 0.104121 3.55294e-08 Final line search alpha, max atom move = 1 3.55294e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39093 | 0.39093 | 0.39093 | 0.0 | 84.91 Neigh | 0.0103 | 0.0103 | 0.0103 | 0.0 | 2.24 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.00 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.13 Other | | 0.04463 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 80632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80632 -389.68653 -389.68653 -68.592264 -43.777118 -125.65146 -36.348213 -389.68653 0 80700 -389.6871 -389.6871 2.2188993 2.0019759 1.9914646 2.6632576 -389.6871 0 80800 -389.68711 -389.68711 -0.016946052 -0.021229669 -0.04765148 0.018042994 -389.68711 0 80900 -389.68711 -389.68711 -0.0026340781 -0.0012135193 0.00076171844 -0.0074504335 -389.68711 0 81000 -389.68711 -389.68711 -0.00027136681 -0.00020278327 0.00017796178 -0.00078927893 -389.68711 0 81100 -389.68711 -389.68711 -4.3700129e-08 8.7516341e-08 1.6537468e-08 -2.351542e-07 -389.68711 0 81200 -389.68711 -389.68711 -1.4126548e-08 -3.2646747e-08 -1.261904e-08 2.8861418e-09 -389.68711 0 81267 -389.68711 -389.68711 1.3347794e-10 2.9418331e-09 -2.2076136e-09 -3.3378566e-10 -389.68711 0 Loop time of 0.487631 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 = -389.686530357 -389.687105887 -389.687105887 Force two-norm initial, final = 0.199892 5.60775e-12 Force max component initial, final = 0.151645 3.55016e-12 Final line search alpha, max atom move = 1 3.55016e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41414 | 0.41414 | 0.41414 | 0.0 | 84.93 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 2.26 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 3.02 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.12 Other | | 0.047 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 81267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81267 -389.71819 -389.71819 -24.373923 73.321344 -150.60913 4.1660193 -389.71819 0 81300 -389.71881 -389.71881 -1.8399001 -3.2920016 -2.1920312 -0.035667463 -389.71881 0 81400 -389.71882 -389.71882 -0.015519929 -0.041791657 0.012845228 -0.017613357 -389.71882 0 81500 -389.71882 -389.71882 -0.041005033 -0.071295205 -0.020987211 -0.030732683 -389.71882 0 81600 -389.71882 -389.71882 -0.0023468009 -0.0086696315 0.0053608729 -0.0037316441 -389.71882 0 81700 -389.71882 -389.71882 5.618894e-06 1.670255e-05 -5.3724998e-06 5.5266314e-06 -389.71882 0 81800 -389.71882 -389.71882 -1.8761951e-07 -4.6322498e-07 9.0363954e-08 -1.8999749e-07 -389.71882 0 81900 -389.71882 -389.71882 -2.0551903e-08 5.9951437e-09 -6.0969901e-08 -6.6809523e-09 -389.71882 0 81914 -389.71882 -389.71882 -1.2186395e-08 -2.9707951e-08 -4.5359065e-10 -6.3976443e-09 -389.71882 0 Loop time of 0.488369 on 1 procs for 647 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 = -389.718185734 -389.718815833 -389.718815833 Force two-norm initial, final = 0.233955 3.70089e-11 Force max component initial, final = 0.181746 3.58462e-11 Final line search alpha, max atom move = 1 3.58462e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41059 | 0.41059 | 0.41059 | 0.0 | 84.07 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 2.86 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 3.12 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.04785 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 81914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81914 -389.75239 -389.75239 17.397258 183.37345 -169.4735 38.291825 -389.75239 0 82000 -389.75296 -389.75296 -0.17888404 -0.22652327 -0.28906341 -0.021065442 -389.75296 0 82100 -389.75296 -389.75296 -0.015865297 -0.12952056 0.090548977 -0.0086243056 -389.75296 0 82200 -389.75296 -389.75296 -0.0029984062 -0.0092366992 -0.0013170945 0.0015585752 -389.75296 0 82300 -389.75296 -389.75296 -0.00076029964 0.00068600743 0.0012774083 -0.0042443147 -389.75296 0 82400 -389.75296 -389.75296 -7.7707091e-07 -8.1657326e-07 -1.065811e-06 -4.4882847e-07 -389.75296 0 82500 -389.75296 -389.75296 2.5208701e-09 -1.1501748e-09 -1.3087106e-08 2.1799892e-08 -389.75296 0 82600 -389.75296 -389.75296 -1.7559685e-08 -2.1543847e-08 -5.2227486e-08 2.1092278e-08 -389.75296 0 82634 -389.75296 -389.75296 8.2952503e-09 1.8840409e-08 -3.670328e-10 6.4123752e-09 -389.75296 0 Loop time of 0.565466 on 1 procs for 720 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 = -389.752393342 -389.752955848 -389.752955848 Force two-norm initial, final = 0.324164 2.42366e-11 Force max component initial, final = 0.221271 2.27313e-11 Final line search alpha, max atom move = 1 2.27313e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47304 | 0.47304 | 0.47304 | 0.0 | 83.65 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 3.62 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 3.11 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.13 Other | | 0.05349 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 82634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82634 -389.78205 -389.78205 26.953679 237.9861 -187.69844 30.573374 -389.78205 0 82700 -389.78246 -389.78246 -1.2251133 -3.3728841 0.19487533 -0.49733119 -389.78246 0 82800 -389.78246 -389.78246 0.066758632 0.06342941 0.022793242 0.11405324 -389.78246 0 82900 -389.78246 -389.78246 0.048809998 0.055813084 0.00092243529 0.089694474 -389.78246 0 83000 -389.78246 -389.78246 4.0829564e-05 0.00083303395 -0.00081300982 0.00010246456 -389.78246 0 83100 -389.78246 -389.78246 -4.1551437e-09 2.7356654e-06 -1.1387565e-07 -2.6342552e-06 -389.78246 0 83114 -389.78246 -389.78246 1.012681e-06 6.4681842e-06 -8.5841051e-06 5.1539639e-06 -389.78246 0 Loop time of 0.358361 on 1 procs for 480 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.782054168 -389.782459998 -389.782459998 Force two-norm initial, final = 0.378458 1.49966e-08 Force max component initial, final = 0.287167 1.03596e-08 Final line search alpha, max atom move = 1 1.03596e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30925 | 0.30925 | 0.30925 | 0.0 | 86.30 Neigh | 0.0037918 | 0.0037918 | 0.0037918 | 0.0 | 1.06 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 2.93 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.13 Other | | 0.03428 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 83114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83114 -389.80029 -389.80029 8.5606126 240.4562 -204.57613 -10.198226 -389.80029 0 83200 -389.80048 -389.80048 0.73249036 0.16889613 0.59408965 1.4344853 -389.80048 0 83300 -389.80048 -389.80048 0.25778882 0.24385042 0.51373867 0.015777364 -389.80048 0 83400 -389.80049 -389.80049 0.48589786 0.20374141 0.4495398 0.80441236 -389.80049 0 83500 -389.80049 -389.80049 -0.071553821 -0.04930719 -0.071296839 -0.094057436 -389.80049 0 83600 -389.80049 -389.80049 -0.0007849555 0.0013373863 -0.0023339061 -0.0013583467 -389.80049 0 83626 -389.80049 -389.80049 -0.00015074698 -0.00045884201 0.00010929319 -0.00010269211 -389.80049 0 Loop time of 0.377697 on 1 procs for 512 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 = -389.800293524 -389.800485336 -389.800485336 Force two-norm initial, final = 0.385035 1.60799e-06 Force max component initial, final = 0.290148 5.53563e-07 Final line search alpha, max atom move = 1 5.53563e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32624 | 0.32624 | 0.32624 | 0.0 | 86.38 Neigh | 0.003912 | 0.003912 | 0.003912 | 0.0 | 1.04 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 2.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.13 Other | | 0.0359 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83626 -389.80032 -389.80032 -13.41796 210.10765 -214.66479 -35.696741 -389.80032 0 83700 -389.80037 -389.80037 1.7005801 2.2459243 1.4689944 1.3868215 -389.80037 0 83800 -389.80037 -389.80037 -0.014750255 0.023847135 -0.16896209 0.10086419 -389.80037 0 83900 -389.80037 -389.80037 -0.10823171 -0.093448538 -0.15355469 -0.077691897 -389.80037 0 84000 -389.80037 -389.80037 0.0049065188 0.0048730317 0.0046994883 0.0051470366 -389.80037 0 84012 -389.80037 -389.80037 -0.00058221223 -0.0029532922 0.0021200943 -0.00091343885 -389.80037 0 Loop time of 0.294934 on 1 procs for 386 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 = -389.800323346 -389.800369298 -389.800369298 Force two-norm initial, final = 0.36502 1.06351e-05 Force max component initial, final = 0.259023 3.56291e-06 Final line search alpha, max atom move = 1 3.56291e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25681 | 0.25681 | 0.25681 | 0.0 | 87.07 Neigh | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.42 Comm | 0.0085237 | 0.0085237 | 0.0085237 | 0.0 | 2.89 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02791 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84012 -389.77582 -389.77582 -10.584636 164.97015 -209.90011 13.176049 -389.77582 0 84100 -389.77612 -389.77612 -2.1374422 -2.3416016 0.1602906 -4.2310156 -389.77612 0 84200 -389.77612 -389.77612 -0.35993647 -0.93089681 1.5697936 -1.7187062 -389.77612 0 84300 -389.77612 -389.77612 -0.12849382 -0.26081971 0.044807868 -0.16946963 -389.77612 0 84400 -389.77612 -389.77612 -0.1423078 -0.26077327 -0.16927493 0.0031247927 -389.77612 0 84500 -389.77612 -389.77612 -0.0001113236 0.0026300774 -0.0024995222 -0.00046452601 -389.77612 0 84600 -389.77612 -389.77612 -1.5843084e-05 -4.1836059e-05 -4.1027599e-05 3.5334405e-05 -389.77612 0 84700 -389.77612 -389.77612 -9.670695e-08 -1.1884278e-07 -7.0149278e-08 -1.0112879e-07 -389.77612 0 84800 -389.77612 -389.77612 9.7013237e-08 1.0756406e-07 1.3157889e-07 5.1896763e-08 -389.77612 0 84832 -389.77612 -389.77612 -2.1092089e-08 -5.2052948e-08 -5.539611e-09 -5.6837075e-09 -389.77612 0 Loop time of 0.605777 on 1 procs for 820 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.775820854 -389.776123455 -389.776123455 Force two-norm initial, final = 0.331409 6.80178e-11 Force max component initial, final = 0.253269 6.2801e-11 Final line search alpha, max atom move = 1 6.2801e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51876 | 0.51876 | 0.51876 | 0.0 | 85.64 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.02 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.93 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.05609 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84832 -389.72282 -389.72282 33.962167 118.54771 -183.85155 167.19034 -389.72282 0 84900 -389.72432 -389.72432 -11.856657 -18.314811 -1.7597695 -15.49539 -389.72432 0 85000 -389.72433 -389.72433 0.25027692 -0.35892329 0.46431144 0.64544263 -389.72433 0 85100 -389.72433 -389.72433 -0.043089234 0.21503963 -0.012356229 -0.3319511 -389.72433 0 85200 -389.72433 -389.72433 -0.0086374498 -0.0064610328 -0.012391798 -0.0070595188 -389.72433 0 85300 -389.72433 -389.72433 -2.8294852e-05 8.9656551e-05 -9.9844548e-05 -7.4696559e-05 -389.72433 0 85400 -389.72433 -389.72433 -4.954781e-07 -6.0526011e-07 -4.9945e-07 -3.8172419e-07 -389.72433 0 85500 -389.72433 -389.72433 4.0612961e-10 -1.0359238e-08 -1.6228768e-08 2.7806395e-08 -389.72433 0 85504 -389.72433 -389.72433 -7.309781e-10 -2.5558222e-09 -1.4506487e-09 1.8135366e-09 -389.72433 0 Loop time of 0.536426 on 1 procs for 672 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.722823029 -389.724328245 -389.724328245 Force two-norm initial, final = 0.372967 8.31855e-12 Force max component initial, final = 0.221841 3.08406e-12 Final line search alpha, max atom move = 1 3.08406e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45223 | 0.45223 | 0.45223 | 0.0 | 84.30 Neigh | 0.016604 | 0.016604 | 0.016604 | 0.0 | 3.10 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.05088 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 85504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85504 -389.64287 -389.64287 123.37938 88.43386 -135.36863 417.0729 -389.64287 0 85600 -389.64682 -389.64682 -0.0030493265 25.002178 -22.956774 -2.0545512 -389.64682 0 85700 -389.64685 -389.64685 -2.2454205 -1.4375861 0.53172052 -5.8303961 -389.64685 0 85800 -389.64685 -389.64685 -0.074183316 -2.1194815 2.834353 -0.93742143 -389.64685 0 85900 -389.64685 -389.64685 -0.11088921 -0.034045204 -0.064010076 -0.23461236 -389.64685 0 86000 -389.64685 -389.64685 -0.049782058 0.031695512 -0.027360624 -0.15368106 -389.64685 0 86100 -389.64685 -389.64685 -0.034216728 -0.069710861 -0.058369364 0.025430043 -389.64685 0 86200 -389.64685 -389.64685 -0.052285226 0.016845066 0.0084545867 -0.18215533 -389.64685 0 86280 -389.64685 -389.64685 -0.0039074802 -0.0017208736 -0.0042756759 -0.005725891 -389.64685 0 Loop time of 0.621455 on 1 procs for 776 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 = -389.642867053 -389.646849672 -389.646849672 Force two-norm initial, final = 0.602423 1.19989e-05 Force max component initial, final = 0.503305 6.90946e-06 Final line search alpha, max atom move = 1 6.90946e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50256 | 0.50256 | 0.50256 | 0.0 | 80.87 Neigh | 0.040233 | 0.040233 | 0.040233 | 0.0 | 6.47 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 3.22 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.05779 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 86280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86280 -389.5448 -389.5448 242.10828 90.177103 -71.760982 707.90872 -389.5448 0 86300 -389.55133 -389.55133 10.016377 21.100524 0.83865106 8.1099565 -389.55133 0 86400 -389.55215 -389.55215 -13.498456 -21.936584 -11.817357 -6.7414283 -389.55215 0 86500 -389.55215 -389.55215 -0.1389871 0.53311196 -0.20094963 -0.74912363 -389.55215 0 86600 -389.55215 -389.55215 0.10050778 1.2417044 -1.3085645 0.36838342 -389.55215 0 86700 -389.55215 -389.55215 0.47640096 0.34098759 -0.34378925 1.4320045 -389.55215 0 86800 -389.55215 -389.55215 -0.095651354 -0.045405014 -0.14763928 -0.093909766 -389.55215 0 86848 -389.55215 -389.55215 -0.013725808 -0.012176875 -0.010422724 -0.018577825 -389.55215 0 Loop time of 0.45701 on 1 procs for 568 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 = -389.544801682 -389.55215145 -389.55215145 Force two-norm initial, final = 0.934338 3.90276e-05 Force max component initial, final = 0.854481 2.2424e-05 Final line search alpha, max atom move = 1 2.2424e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36593 | 0.36593 | 0.36593 | 0.0 | 80.07 Neigh | 0.036095 | 0.036095 | 0.036095 | 0.0 | 7.90 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 3.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.11 Other | | 0.03987 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 86848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86848 -389.44248 -389.44248 341.59989 105.65169 -14.586606 933.73458 -389.44248 0 86900 -389.4523 -389.4523 -15.660768 -13.947163 -37.601514 4.5663732 -389.4523 0 87000 -389.45257 -389.45257 3.1678691 0.64256784 -0.96166337 9.8227028 -389.45257 0 87100 -389.45257 -389.45257 -1.2405381 -2.8271038 -1.6019795 0.70746902 -389.45257 0 87200 -389.45258 -389.45258 -0.0070116095 -0.011155411 -0.0099074847 2.8066784e-05 -389.45258 0 87300 -389.45258 -389.45258 -0.00028764131 0.00010489534 -0.0023265325 0.0013587132 -389.45258 0 87400 -389.45258 -389.45258 -0.008267376 -0.010524312 -0.0090206139 -0.0052572017 -389.45258 0 87500 -389.45258 -389.45258 -3.7413197e-05 -0.00064374011 -0.0022344082 0.0027659087 -389.45258 0 87600 -389.45258 -389.45258 9.9372973e-08 -4.5874882e-05 4.9949272e-05 -3.7762711e-06 -389.45258 0 87692 -389.45258 -389.45258 1.2971426e-08 4.3109402e-08 3.3236994e-08 -3.7432119e-08 -389.45258 0 Loop time of 0.659905 on 1 procs for 844 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 = -389.44247751 -389.452576248 -389.452576248 Force two-norm initial, final = 1.20377 9.75503e-11 Force max component initial, final = 1.12754 5.2088e-11 Final line search alpha, max atom move = 1 5.2088e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5461 | 0.5461 | 0.5461 | 0.0 | 82.75 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 4.86 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 3.06 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.06061 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 87692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87692 -389.34714 -389.34714 356.51296 70.414256 4.2056839 994.91893 -389.34714 0 87700 -389.35465 -389.35465 -375.46147 -836.84582 -425.34889 135.81029 -389.35465 0 87800 -389.35751 -389.35751 -3.4091216 -20.842003 -18.751755 29.366394 -389.35751 0 87900 -389.35755 -389.35755 -2.3423528 -0.95882668 -11.09329 5.0250582 -389.35755 0 88000 -389.35756 -389.35756 1.0079431 1.8414204 -1.4010493 2.5834581 -389.35756 0 88100 -389.35756 -389.35756 -0.11942362 -0.74761331 -0.03328478 0.42262722 -389.35756 0 88200 -389.35756 -389.35756 -0.34640436 -0.61011158 -0.047046925 -0.38205458 -389.35756 0 88300 -389.35756 -389.35756 0.084307074 -0.22707114 0.34634923 0.13364313 -389.35756 0 88400 -389.35756 -389.35756 0.02949366 0.026094079 0.035565287 0.026821614 -389.35756 0 88500 -389.35756 -389.35756 -0.018837808 -0.030490009 -0.0055017951 -0.020521618 -389.35756 0 88600 -389.35756 -389.35756 -7.0665949e-05 0.0013061091 -0.00063296739 -0.00088513958 -389.35756 0 88700 -389.35756 -389.35756 -0.00060303 -0.0029165178 0.0040678412 -0.0029604135 -389.35756 0 88800 -389.35756 -389.35756 -1.3444855e-06 0.00015334168 -0.00010323353 -5.4141613e-05 -389.35756 0 88883 -389.35756 -389.35756 -5.1207802e-08 -1.1057262e-06 1.0446023e-06 -9.2499497e-08 -389.35756 0 Loop time of 0.949435 on 1 procs for 1191 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 = -389.347137315 -389.357561171 -389.357561171 Force two-norm initial, final = 1.27152 1.87513e-09 Force max component initial, final = 1.20212 1.33682e-09 Final line search alpha, max atom move = 1 1.33682e-09 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76975 | 0.76975 | 0.76975 | 0.0 | 81.07 Neigh | 0.062435 | 0.062435 | 0.062435 | 0.0 | 6.58 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 3.14 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.03 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.12 Other | | 0.08607 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 176 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 : 88883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88883 -389.26082 -389.26082 290.64514 -37.792534 -16.638296 926.36625 -389.26082 0 88900 -389.26852 -389.26852 -251.49976 -340.56315 -70.96153 -342.97461 -389.26852 0 89000 -389.26969 -389.26969 5.5267532 6.4160544 4.7935253 5.3706799 -389.26969 0 89100 -389.2697 -389.2697 -0.66934276 -0.73240342 -0.45821045 -0.8174144 -389.2697 0 89200 -389.2697 -389.2697 -0.40972888 -1.512026 -0.86628008 1.1491195 -389.2697 0 89300 -389.2697 -389.2697 -0.031755496 -0.038150042 -0.023320275 -0.033796172 -389.2697 0 89400 -389.2697 -389.2697 0.0002213849 0.00019616688 0.00014637554 0.00032161229 -389.2697 0 89500 -389.2697 -389.2697 2.154871e-07 6.223256e-07 2.1995657e-06 -2.17543e-06 -389.2697 0 89600 -389.2697 -389.2697 -2.3710625e-08 4.1134506e-08 -6.7265852e-08 -4.5000528e-08 -389.2697 0 89644 -389.2697 -389.2697 1.6275345e-08 3.9013611e-08 3.4655914e-08 -2.484349e-08 -389.2697 0 Loop time of 0.62212 on 1 procs for 761 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 = -389.26081907 -389.269701848 -389.269701848 Force two-norm initial, final = 1.18219 7.02881e-11 Force max component initial, final = 1.11995 4.71931e-11 Final line search alpha, max atom move = 1 4.71931e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51226 | 0.51226 | 0.51226 | 0.0 | 82.34 Neigh | 0.031618 | 0.031618 | 0.031618 | 0.0 | 5.08 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 3.08 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.12 Other | | 0.05818 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 89644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89644 -389.18102 -389.18102 217.37766 -143.99961 -33.527361 829.65995 -389.18102 0 89700 -389.18797 -389.18797 7.0054343 26.00797 -11.780194 6.7885268 -389.18797 0 89800 -389.18813 -389.18813 -4.9894009 -3.4343373 -13.404056 1.8701907 -389.18813 0 89900 -389.18814 -389.18814 -0.78162659 -0.48227804 -1.3842305 -0.47837122 -389.18814 0 90000 -389.18814 -389.18814 -0.0081159855 -0.061013706 -0.06667123 0.10333698 -389.18814 0 90100 -389.18814 -389.18814 -0.055143952 -0.1816564 0.10459403 -0.08836949 -389.18814 0 90200 -389.18814 -389.18814 -0.0020790603 -0.0010648746 -0.0074107943 0.002238488 -389.18814 0 90215 -389.18814 -389.18814 0.0081193631 0.0078104109 0.014880653 0.0016670256 -389.18814 0 Loop time of 0.471165 on 1 procs for 571 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 = -389.181020561 -389.188142064 -389.188142064 Force two-norm initial, final = 1.07283 2.55723e-05 Force max component initial, final = 1.00353 1.80058e-05 Final line search alpha, max atom move = 1 1.80058e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37484 | 0.37484 | 0.37484 | 0.0 | 79.56 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 8.03 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 3.25 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.12 Other | | 0.04246 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 90215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90215 -389.10718 -389.10718 189.59096 -167.23018 -12.76513 748.76818 -389.10718 0 90300 -389.11297 -389.11297 5.8776941 16.083957 -4.6202669 6.169392 -389.11297 0 90400 -389.11299 -389.11299 -0.57407248 2.8604424 0.45717942 -5.0398392 -389.11299 0 90500 -389.11299 -389.11299 0.86619546 0.87939914 1.45094 0.26824724 -389.11299 0 90600 -389.11299 -389.11299 0.066855474 -0.90578996 0.34631358 0.76004281 -389.11299 0 90700 -389.11299 -389.11299 -0.0067896921 -0.029610081 -0.010846134 0.020087139 -389.11299 0 90800 -389.11299 -389.11299 -2.9699765e-05 -0.00027006968 -0.00011148195 0.00029245234 -389.11299 0 90900 -389.11299 -389.11299 -1.2848044e-07 -1.4741706e-06 -1.811097e-05 1.9199699e-05 -389.11299 0 91000 -389.11299 -389.11299 1.4816402e-08 -8.6791721e-10 4.5066912e-09 4.0810431e-08 -389.11299 0 91004 -389.11299 -389.11299 1.4599497e-09 -7.1127442e-10 -1.1150239e-09 6.2061475e-09 -389.11299 0 Loop time of 0.631396 on 1 procs for 789 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107180927 -389.112988257 -389.112988257 Force two-norm initial, final = 0.975121 1.59628e-11 Force max component initial, final = 0.906067 7.5095e-12 Final line search alpha, max atom move = 1 7.5095e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 81.70 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 5.64 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 3.16 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.12 Other | | 0.0591 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 91004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91004 -389.04182 -389.04182 200.21912 -108.57366 30.558683 678.67233 -389.04182 0 91100 -389.04657 -389.04657 6.6551729 14.227053 0.49937582 5.2390896 -389.04657 0 91200 -389.0466 -389.0466 -0.53635816 -2.1060555 -0.18348771 0.68046875 -389.0466 0 91300 -389.0466 -389.0466 -0.22272196 -0.22012563 -0.30672224 -0.14131801 -389.0466 0 91400 -389.0466 -389.0466 -1.2251255 -2.1660678 -0.41126602 -1.0980428 -389.0466 0 91500 -389.0466 -389.0466 -0.021093865 -0.031333455 -0.010387086 -0.021561053 -389.0466 0 Loop time of 0.417913 on 1 procs for 496 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041815945 -389.046604165 -389.046604165 Force two-norm initial, final = 0.873878 0.000105093 Force max component initial, final = 0.821569 3.79492e-05 Final line search alpha, max atom move = 1 3.79492e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32568 | 0.32568 | 0.32568 | 0.0 | 77.93 Neigh | 0.040972 | 0.040972 | 0.040972 | 0.0 | 9.80 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 3.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03688 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91500 -388.988 -388.988 207.32453 -31.210876 59.30967 593.87481 -388.988 0 91600 -388.9917 -388.9917 -27.178639 -37.023361 -17.660426 -26.852132 -388.9917 0 91700 -388.99173 -388.99173 -0.86998132 -0.81270734 -0.9535119 -0.84372474 -388.99173 0 91800 -388.99173 -388.99173 0.35275183 0.063952761 1.0985411 -0.1042384 -388.99173 0 91900 -388.99173 -388.99173 0.017676947 0.14678179 0.052222233 -0.14597319 -388.99173 0 92000 -388.99173 -388.99173 0.039281037 0.043402326 0.013986684 0.060454101 -388.99173 0 92100 -388.99173 -388.99173 0.014783832 -0.0057897491 0.018077162 0.032064084 -388.99173 0 92200 -388.99173 -388.99173 0.00056862825 0.00066192407 0.00042665562 0.00061730506 -388.99173 0 92300 -388.99173 -388.99173 -1.1781815e-06 -1.0631865e-06 -1.2560655e-06 -1.2152925e-06 -388.99173 0 92400 -388.99173 -388.99173 7.6542867e-09 1.0386384e-07 -3.1977452e-08 -4.8923532e-08 -388.99173 0 92500 -388.99173 -388.99173 1.8064738e-09 -7.748527e-10 -1.6295293e-09 7.8238034e-09 -388.99173 0 92567 -388.99173 -388.99173 -1.9798818e-09 -1.7459819e-09 -3.3727506e-09 -8.2091286e-10 -388.99173 0 Loop time of 0.848377 on 1 procs for 1067 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988000804 -388.99173055 -388.99173055 Force two-norm initial, final = 0.758774 5.39593e-12 Force max component initial, final = 0.719213 4.086e-12 Final line search alpha, max atom move = 1 4.086e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70249 | 0.70249 | 0.70249 | 0.0 | 82.80 Neigh | 0.036186 | 0.036186 | 0.036186 | 0.0 | 4.27 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 3.12 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0022373 | 0.0022373 | 0.0022373 | 0.0 | 0.26 Other | | 0.08082 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 101 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 : 92567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92567 -388.94732 -388.94732 198.45088 37.949781 63.350968 494.05189 -388.94732 0 92600 -388.9497 -388.9497 -215.10652 -239.40131 -220.04896 -185.86931 -388.9497 0 92700 -388.94998 -388.94998 2.6963957 4.7415419 4.7367416 -1.3890964 -388.94998 0 92800 -388.94998 -388.94998 -0.61262679 0.86362087 -1.6936375 -1.0078637 -388.94998 0 92900 -388.94998 -388.94998 -0.40108292 -0.6230836 -0.45113949 -0.12902567 -388.94998 0 93000 -388.94998 -388.94998 0.046066374 0.086769938 0.0092387641 0.042190419 -388.94998 0 93100 -388.94998 -388.94998 8.6398109e-05 0.0004489601 0.00025738796 -0.00044715373 -388.94998 0 93144 -388.94998 -388.94998 6.3646757e-06 1.1044336e-05 9.7782503e-06 -1.728559e-06 -388.94998 0 Loop time of 0.450561 on 1 procs for 577 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947323789 -388.94998385 -388.94998385 Force two-norm initial, final = 0.633485 5.0664e-08 Force max component initial, final = 0.59857 1.33857e-08 Final line search alpha, max atom move = 1 1.33857e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36736 | 0.36736 | 0.36736 | 0.0 | 81.53 Neigh | 0.027501 | 0.027501 | 0.027501 | 0.0 | 6.10 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04074 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 93144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93144 -388.92025 -388.92025 178.76081 97.202596 52.140377 386.93946 -388.92025 0 93200 -388.92188 -388.92188 -4.5950494 7.447481 -14.756156 -6.4764733 -388.92188 0 93300 -388.92194 -388.92194 -0.55750042 -1.2885374 1.1296745 -1.5136384 -388.92194 0 93400 -388.92194 -388.92194 0.53230764 0.71281566 0.28685771 0.59724957 -388.92194 0 93500 -388.92194 -388.92194 0.0032253323 0.0095683812 0.0098167301 -0.0097091145 -388.92194 0 93600 -388.92194 -388.92194 0.0061149806 0.0054168004 0.0057996294 0.0071285121 -388.92194 0 93700 -388.92194 -388.92194 1.7776243e-06 -2.8896295e-06 9.4338132e-06 -1.2113107e-06 -388.92194 0 93796 -388.92194 -388.92194 1.461605e-08 -9.4442983e-08 -9.4315503e-08 2.3260664e-07 -388.92194 0 Loop time of 0.510527 on 1 procs for 652 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 = -388.920248614 -388.921944716 -388.921944716 Force two-norm initial, final = 0.508843 5.7779e-10 Force max component initial, final = 0.46898 2.81947e-10 Final line search alpha, max atom move = 1 2.81947e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41743 | 0.41743 | 0.41743 | 0.0 | 81.76 Neigh | 0.028635 | 0.028635 | 0.028635 | 0.0 | 5.61 Comm | 0.016015 | 0.016015 | 0.016015 | 0.0 | 3.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.0477 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 93796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93796 -388.90597 -388.90597 144.94207 128.50424 34.631807 271.69016 -388.90597 0 93800 -388.90621 -388.90621 -193.40499 -399.73673 -397.11231 216.63408 -388.90621 0 93900 -388.90684 -388.90684 0.80710133 2.8202566 5.4711861 -5.8701387 -388.90684 0 94000 -388.90684 -388.90684 -0.12999527 0.87162505 -0.55791224 -0.70369861 -388.90684 0 94100 -388.90684 -388.90684 -0.11243771 -0.36790607 0.027917443 0.0026755114 -388.90684 0 94200 -388.90684 -388.90684 -0.0046058904 -0.026373907 0.0083198606 0.004236375 -388.90684 0 94251 -388.90684 -388.90684 -0.0066743943 0.027294649 -0.017848104 -0.029469728 -388.90684 0 Loop time of 0.363979 on 1 procs for 455 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90597057 -388.906842457 -388.906842457 Force two-norm initial, final = 0.380655 6.37688e-05 Force max component initial, final = 0.329407 3.57329e-05 Final line search alpha, max atom move = 1 3.57329e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29246 | 0.29246 | 0.29246 | 0.0 | 80.35 Neigh | 0.027056 | 0.027056 | 0.027056 | 0.0 | 7.43 Comm | 0.011602 | 0.011602 | 0.011602 | 0.0 | 3.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.12 Other | | 0.03234 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 94251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94251 -388.90094 -388.90094 82.890896 89.925649 14.418323 144.32872 -388.90094 0 94300 -388.90118 -388.90118 -15.462264 -10.665079 -22.229438 -13.492273 -388.90118 0 94400 -388.9012 -388.9012 -1.6466387 -2.7585766 -4.0923939 1.9110545 -388.9012 0 94500 -388.9012 -388.9012 -0.016408615 -1.0773692 1.4494623 -0.42131889 -388.9012 0 94600 -388.9012 -388.9012 -0.35999464 0.58467583 -0.63666028 -1.0279995 -388.9012 0 94700 -388.9012 -388.9012 -0.12165359 -0.0068296735 -0.1053678 -0.25276329 -388.9012 0 94784 -388.9012 -388.9012 -0.0034177484 -0.0061482317 -0.0013902963 -0.0027147172 -388.9012 0 Loop time of 0.403893 on 1 procs for 533 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 = -388.900943247 -388.90119766 -388.90119766 Force two-norm initial, final = 0.213902 8.69619e-06 Force max component initial, final = 0.175036 7.45703e-06 Final line search alpha, max atom move = 1 7.45703e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33294 | 0.33294 | 0.33294 | 0.0 | 82.43 Neigh | 0.020944 | 0.020944 | 0.020944 | 0.0 | 5.19 Comm | 0.01256 | 0.01256 | 0.01256 | 0.0 | 3.11 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.13 Other | | 0.03683 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 94784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94784 -388.90063 -388.90063 10.738503 19.160213 -6.4422919 19.497586 -388.90063 0 94800 -388.90064 -388.90064 1.2813557 1.7329315 -1.3467724 3.4579078 -388.90064 0 94900 -388.90064 -388.90064 0.1623555 0.64236802 -0.12931202 -0.025989514 -388.90064 0 95000 -388.90064 -388.90064 0.074772281 0.080343505 0.087732307 0.056241029 -388.90064 0 95100 -388.90064 -388.90064 0.0036631091 0.0056961894 0.046567539 -0.041274401 -388.90064 0 95128 -388.90064 -388.90064 0.0039711444 0.015009228 -0.0035184605 0.00042266525 -388.90064 0 Loop time of 0.240242 on 1 procs for 344 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 = -388.900633433 -388.900637888 -388.900637888 Force two-norm initial, final = 0.0347278 3.89017e-05 Force max component initial, final = 0.0236493 1.82053e-05 Final line search alpha, max atom move = 1 1.82053e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20881 | 0.20881 | 0.20881 | 0.0 | 86.91 Neigh | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.51 Comm | 0.0070534 | 0.0070534 | 0.0070534 | 0.0 | 2.94 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.14 Other | | 0.02275 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95128 -388.90429 -388.90429 -58.020546 -45.94409 -26.489645 -101.6279 -388.90429 0 95200 -388.90442 -388.90442 14.14801 21.694932 17.610394 3.138702 -388.90442 0 95300 -388.90443 -388.90443 0.3895028 0.2683686 0.44568012 0.45445969 -388.90443 0 95400 -388.90443 -388.90443 -0.005569082 -0.0013884594 -0.00078970129 -0.014529085 -388.90443 0 95500 -388.90443 -388.90443 -0.00040821573 2.1256244e-05 -2.6351745e-05 -0.0012195517 -388.90443 0 95600 -388.90443 -388.90443 -1.1345865e-06 -1.2278993e-06 -9.7651712e-07 -1.1993431e-06 -388.90443 0 95681 -388.90443 -388.90443 -6.0112087e-10 -9.9063188e-10 1.4774668e-08 -1.5587398e-08 -388.90443 0 Loop time of 0.418122 on 1 procs for 553 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904292993 -388.904427503 -388.904427503 Force two-norm initial, final = 0.144261 2.70966e-11 Force max component initial, final = 0.12327 1.89062e-11 Final line search alpha, max atom move = 1 1.89062e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 83.93 Neigh | 0.013903 | 0.013903 | 0.013903 | 0.0 | 3.33 Comm | 0.012899 | 0.012899 | 0.012899 | 0.0 | 3.08 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.03977 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 95681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95681 -388.91569 -388.91569 -123.99452 -98.413601 -44.37725 -229.1927 -388.91569 0 95700 -388.91622 -388.91622 64.882382 19.327522 123.27407 52.04555 -388.91622 0 95800 -388.91635 -388.91635 1.0949347 0.7234663 -2.0377298 4.5990677 -388.91635 0 95900 -388.91635 -388.91635 0.094248971 0.27937733 -0.085458776 0.088828354 -388.91635 0 96000 -388.91635 -388.91635 0.036862042 0.0015117243 0.12116379 -0.012089384 -388.91635 0 96100 -388.91635 -388.91635 0.0074456249 -0.015820254 0.03866003 -0.00050290173 -388.91635 0 96200 -388.91635 -388.91635 9.1709484e-07 9.1839258e-06 -2.1822622e-06 -4.250379e-06 -388.91635 0 96300 -388.91635 -388.91635 1.2339828e-07 5.8860003e-07 -1.7981221e-07 -3.8592985e-08 -388.91635 0 96400 -388.91635 -388.91635 -8.9347116e-09 1.8272316e-08 -1.8002518e-08 -2.7073933e-08 -388.91635 0 96419 -388.91635 -388.91635 1.0582603e-08 -2.0133448e-09 3.0198069e-09 3.0741345e-08 -388.91635 0 Loop time of 0.5642 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 = -388.915694104 -388.916352519 -388.916352519 Force two-norm initial, final = 0.318422 3.87155e-11 Force max component initial, final = 0.277971 3.72814e-11 Final line search alpha, max atom move = 1 3.72814e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 82.71 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 4.55 Comm | 0.017854 | 0.017854 | 0.017854 | 0.0 | 3.16 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05311 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 96419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96419 -388.93917 -388.93917 -167.77862 -94.79795 -59.765267 -348.77264 -388.93917 0 96500 -388.94058 -388.94058 -9.4567196 -12.923011 1.4294864 -16.876634 -388.94058 0 96600 -388.94062 -388.94062 -0.42676971 -2.2308112 0.21008377 0.7404183 -388.94062 0 96700 -388.94062 -388.94062 0.24322273 -0.24698128 -0.34386048 1.3205099 -388.94062 0 96800 -388.94062 -388.94062 -0.00063062631 -0.050201316 0.054533209 -0.0062237715 -388.94062 0 96900 -388.94062 -388.94062 -0.00010746966 -0.00019681449 0.00014665023 -0.00027224471 -388.94062 0 97000 -388.94062 -388.94062 -1.1940678e-05 -7.4079921e-06 -1.0442078e-05 -1.7971963e-05 -388.94062 0 97100 -388.94062 -388.94062 -1.7866663e-08 -1.2431304e-07 -7.6585566e-09 7.837161e-08 -388.94062 0 97168 -388.94062 -388.94062 2.2893178e-08 2.8838481e-08 2.6812608e-08 1.3028447e-08 -388.94062 0 Loop time of 0.59118 on 1 procs for 749 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939170297 -388.940620753 -388.940620753 Force two-norm initial, final = 0.46133 5.0679e-11 Force max component initial, final = 0.4229 3.49582e-11 Final line search alpha, max atom move = 1 3.49582e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4706 | 0.4706 | 0.4706 | 0.0 | 79.60 Neigh | 0.045202 | 0.045202 | 0.045202 | 0.0 | 7.65 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 3.31 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05498 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 97168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97168 -388.97621 -388.97621 -184.84562 -43.028975 -72.26486 -439.24302 -388.97621 0 97200 -388.97828 -388.97828 19.615783 27.594615 5.8759889 25.376746 -388.97828 0 97300 -388.97847 -388.97847 -1.7748584 -3.0758847 -0.081726796 -2.1669638 -388.97847 0 97400 -388.97847 -388.97847 1.2755568 0.11762612 3.3554231 0.3536213 -388.97847 0 97500 -388.97847 -388.97847 -0.26375364 -0.0056458157 -0.58978785 -0.19582726 -388.97847 0 97600 -388.97847 -388.97847 -0.0048372847 -0.015074612 -0.012883349 0.013446107 -388.97847 0 97700 -388.97847 -388.97847 -0.0062299597 -0.0028532203 -0.010454858 -0.0053818007 -388.97847 0 97800 -388.97847 -388.97847 -7.1927005e-05 -3.9828844e-05 -8.9820347e-05 -8.6131826e-05 -388.97847 0 97900 -388.97847 -388.97847 -6.9462241e-08 -1.0725871e-05 1.064605e-05 -1.2856573e-07 -388.97847 0 98000 -388.97847 -388.97847 1.1004214e-08 3.7927422e-08 -8.0573264e-12 -4.9067228e-09 -388.97847 0 98032 -388.97847 -388.97847 2.1399236e-09 -2.0132169e-08 -1.5646801e-08 4.2198741e-08 -388.97847 0 Loop time of 0.660592 on 1 procs for 864 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 = -388.976211946 -388.978472397 -388.978472397 Force two-norm initial, final = 0.565287 6.25824e-11 Force max component initial, final = 0.532424 5.11473e-11 Final line search alpha, max atom move = 1 5.11473e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54205 | 0.54205 | 0.54205 | 0.0 | 82.06 Neigh | 0.031457 | 0.031457 | 0.031457 | 0.0 | 4.76 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 3.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.064 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98032 -389.02569 -389.02569 -185.21847 25.868649 -77.42756 -504.09649 -389.02569 0 98100 -389.02855 -389.02855 -82.670094 -73.724249 -111.54048 -62.745551 -389.02855 0 98200 -389.02871 -389.02871 -1.8969231 -3.5950914 -2.0480573 -0.047620517 -389.02871 0 98300 -389.02871 -389.02871 -0.68890361 -0.62009805 -0.78807976 -0.65853302 -389.02871 0 98400 -389.02872 -389.02872 -0.031957855 -0.31215865 0.40692989 -0.19064481 -389.02872 0 98500 -389.02872 -389.02872 -0.76592608 -1.1391883 -0.57195084 -0.58663905 -389.02872 0 98600 -389.02872 -389.02872 0.0067802874 0.012420244 0.0046463112 0.003274307 -389.02872 0 98680 -389.02872 -389.02872 -4.1126163e-06 -0.00011822056 -5.6108555e-05 0.00016199126 -389.02872 0 Loop time of 0.501332 on 1 procs for 648 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 = -389.025690099 -389.02871521 -389.02871521 Force two-norm initial, final = 0.647935 3.24216e-07 Force max component initial, final = 0.610811 1.96275e-07 Final line search alpha, max atom move = 1 1.96275e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40482 | 0.40482 | 0.40482 | 0.0 | 80.75 Neigh | 0.034047 | 0.034047 | 0.034047 | 0.0 | 6.79 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 3.21 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04566 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 98680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98680 -389.08516 -389.08516 -177.33647 97.215268 -63.179855 -566.04481 -389.08516 0 98700 -389.08861 -389.08861 -37.22482 34.110684 -76.66844 -69.116704 -389.08861 0 98800 -389.08899 -389.08899 -8.9660451 1.4278542 -5.9869444 -22.339045 -389.08899 0 98900 -389.08901 -389.08901 -0.65219939 -1.0064712 0.28111505 -1.231242 -389.08901 0 99000 -389.08901 -389.08901 0.01457571 0.071455578 -0.06119046 0.033462013 -389.08901 0 99100 -389.08901 -389.08901 0.00056588351 0.0019839468 -0.0013115091 0.0010252129 -389.08901 0 99149 -389.08901 -389.08901 -5.2790809e-05 -0.00029392106 0.00021872996 -8.3181327e-05 -389.08901 0 Loop time of 0.358442 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 = -389.085164082 -389.089006535 -389.089006535 Force two-norm initial, final = 0.73381 8.05368e-07 Force max component initial, final = 0.68562 3.5585e-07 Final line search alpha, max atom move = 1 3.5585e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28368 | 0.28368 | 0.28368 | 0.0 | 79.14 Neigh | 0.030437 | 0.030437 | 0.030437 | 0.0 | 8.49 Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03208 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 99149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99149 -389.1518 -389.1518 -181.38166 150.41483 -29.638692 -664.92112 -389.1518 0 99200 -389.15663 -389.15663 -20.633384 -41.734298 -23.801752 3.6358988 -389.15663 0 99300 -389.15684 -389.15684 -3.3378715 1.2262938 -5.9308652 -5.3090431 -389.15684 0 99400 -389.15685 -389.15685 -0.33800756 -0.20492392 -0.73202157 -0.077077182 -389.15685 0 99500 -389.15685 -389.15685 -0.0043642673 -0.0047924202 -0.0058783221 -0.0024220597 -389.15685 0 99600 -389.15685 -389.15685 -2.6905691e-08 -4.720553e-06 -3.6043965e-06 8.2442325e-06 -389.15685 0 99700 -389.15685 -389.15685 1.2628123e-09 -9.7504532e-10 1.6597887e-09 3.1036935e-09 -389.15685 0 99736 -389.15685 -389.15685 -2.2599905e-09 -5.1632296e-09 -2.023425e-09 4.0668298e-10 -389.15685 0 Loop time of 0.466848 on 1 procs for 587 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151803396 -389.156846127 -389.156846127 Force two-norm initial, final = 0.862625 7.37043e-12 Force max component initial, final = 0.80509 6.2484e-12 Final line search alpha, max atom move = 1 6.2484e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37065 | 0.37065 | 0.37065 | 0.0 | 79.39 Neigh | 0.039058 | 0.039058 | 0.039058 | 0.0 | 8.37 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 3.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.12 Other | | 0.04123 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 99736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99736 -389.22452 -389.22452 -235.41308 134.97911 -2.2434963 -838.97487 -389.22452 0 99800 -389.23159 -389.23159 -36.123992 -55.547131 28.728305 -81.553149 -389.23159 0 99900 -389.23184 -389.23184 -0.51851362 1.1129043 0.0056046953 -2.6740499 -389.23184 0 100000 -389.23184 -389.23184 -1.0347553 0.05633498 -0.050167777 -3.110433 -389.23184 0 100100 -389.23185 -389.23185 0.0064403935 0.00036977515 0.0094497219 0.0095016836 -389.23185 0 100200 -389.23185 -389.23185 0.037221121 -0.016105085 0.019368935 0.10839951 -389.23185 0 100300 -389.23185 -389.23185 0.0011212313 0.0032663442 -0.0024220612 0.002519411 -389.23185 0 100400 -389.23185 -389.23185 0.0001213906 0.00030899578 0.00023386869 -0.00017869266 -389.23185 0 100500 -389.23185 -389.23185 1.6089496e-05 -1.747931e-05 4.9257132e-05 1.6490666e-05 -389.23185 0 100600 -389.23185 -389.23185 1.4469434e-07 1.2755497e-07 1.951013e-07 1.1142676e-07 -389.23185 0 100683 -389.23185 -389.23185 -6.2024468e-10 -5.948255e-12 -1.5417338e-09 -3.1305202e-10 -389.23185 0 Loop time of 0.727824 on 1 procs for 947 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 = -389.224521455 -389.231845107 -389.231845107 Force two-norm initial, final = 1.06661 2.85283e-12 Force max component initial, final = 1.01544 1.86518e-12 Final line search alpha, max atom move = 1 1.86518e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60313 | 0.60313 | 0.60313 | 0.0 | 82.87 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 4.47 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 3.13 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.06829 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 97 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 : 100683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100683 -389.30704 -389.30704 -347.46853 28.755694 -9.406349 -1061.7549 -389.30704 0 100700 -389.31556 -389.31556 13.65079 65.312589 -49.623184 25.262964 -389.31556 0 100800 -389.31796 -389.31796 -37.370032 -55.117949 -25.932138 -31.060007 -389.31796 0 100900 -389.31799 -389.31799 0.23239876 1.2778668 0.47182805 -1.0524986 -389.31799 0 101000 -389.318 -389.318 0.19349283 -0.250917 0.60946103 0.22193447 -389.318 0 101100 -389.318 -389.318 0.04048541 0.11205095 0.015676565 -0.0062712854 -389.318 0 101200 -389.318 -389.318 -0.06894109 -0.059588004 -0.048225042 -0.099010223 -389.318 0 101300 -389.318 -389.318 5.4274066e-05 -2.0214967e-05 -0.00031376609 0.00049680326 -389.318 0 101400 -389.318 -389.318 4.9122922e-07 -5.4804923e-06 6.6862764e-06 2.6790355e-07 -389.318 0 101500 -389.318 -389.318 -7.7282322e-09 -3.2340723e-09 -8.3838349e-09 -1.156679e-08 -389.318 0 101518 -389.318 -389.318 -5.3228509e-08 -8.6546906e-08 -2.5601516e-08 -4.7537106e-08 -389.318 0 Loop time of 0.611774 on 1 procs for 835 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 = -389.307041273 -389.317995902 -389.317995902 Force two-norm initial, final = 1.32652 1.24408e-10 Force max component initial, final = 1.28441 1.04611e-10 Final line search alpha, max atom move = 1 1.04611e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49836 | 0.49836 | 0.49836 | 0.0 | 81.46 Neigh | 0.036789 | 0.036789 | 0.036789 | 0.0 | 6.01 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 3.36 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.05515 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 101518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101518 -389.40623 -389.40623 -454.82311 -100.22295 -37.203244 -1227.0431 -389.40623 0 101600 -389.42009 -389.42009 51.338375 94.615475 74.878918 -15.479266 -389.42009 0 101700 -389.42028 -389.42028 3.6639331 8.8658657 -4.0642706 6.1902041 -389.42028 0 101800 -389.42029 -389.42029 -0.10588079 1.7916192 3.0833165 -5.192578 -389.42029 0 101900 -389.42029 -389.42029 0.16426911 0.28362047 0.082535248 0.1266516 -389.42029 0 102000 -389.42029 -389.42029 0.43755314 0.71435994 -0.16149686 0.75979635 -389.42029 0 102100 -389.42029 -389.42029 0.054169494 -0.03330211 0.12835804 0.067452556 -389.42029 0 102200 -389.42029 -389.42029 0.084314777 0.1986384 0.01981305 0.034492882 -389.42029 0 102300 -389.42029 -389.42029 0.021068761 0.026023863 0.037649871 -0.00046745287 -389.42029 0 102400 -389.42029 -389.42029 6.6334533e-05 4.4366752e-05 7.1391742e-05 8.3245105e-05 -389.42029 0 102500 -389.42029 -389.42029 8.4092778e-07 3.8710649e-07 -6.6586702e-07 2.8015439e-06 -389.42029 0 102600 -389.42029 -389.42029 2.2518598e-09 1.190034e-08 4.9667779e-08 -5.4812539e-08 -389.42029 0 102687 -389.42029 -389.42029 -3.9482583e-10 -1.5567913e-09 -6.2252235e-10 9.9483619e-10 -389.42029 0 Loop time of 0.855241 on 1 procs for 1169 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 = -389.40622982 -389.420293977 -389.420293977 Force two-norm initial, final = 1.53582 4.718e-12 Force max component initial, final = 1.48329 1.8802e-12 Final line search alpha, max atom move = 1 1.8802e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70305 | 0.70305 | 0.70305 | 0.0 | 82.20 Neigh | 0.045692 | 0.045692 | 0.045692 | 0.0 | 5.34 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 3.16 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.12 Other | | 0.07821 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 126 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 : 102687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102687 -389.52273 -389.52273 -492.01705 -171.71289 -37.463457 -1266.8748 -389.52273 0 102700 -389.53287 -389.53287 -339.76346 -133.65252 -188.37935 -697.2585 -389.53287 0 102800 -389.53729 -389.53729 -17.100666 -30.478347 0.0068816645 -20.830532 -389.53729 0 102900 -389.53735 -389.53735 -1.0771672 3.897543 -4.6048733 -2.5241714 -389.53735 0 103000 -389.53736 -389.53736 -0.90000415 -0.70602019 -1.7488197 -0.2451726 -389.53736 0 103100 -389.53736 -389.53736 0.47061316 0.67715107 0.71666273 0.018025689 -389.53736 0 103200 -389.53736 -389.53736 -0.052760998 -0.02191365 -0.0137234 -0.12264594 -389.53736 0 103300 -389.53736 -389.53736 0.042759108 0.040650232 0.034286001 0.053341092 -389.53736 0 103400 -389.53736 -389.53736 -0.034404511 -0.032061224 -0.040059938 -0.03109237 -389.53736 0 103500 -389.53736 -389.53736 -5.9347573e-05 -0.00067479925 0.00075187058 -0.00025511405 -389.53736 0 103600 -389.53736 -389.53736 -1.6979067e-07 -6.5246647e-07 -1.0520467e-06 1.1951412e-06 -389.53736 0 103700 -389.53736 -389.53736 -1.4684604e-08 -4.3078569e-08 -1.2588177e-07 1.2490652e-07 -389.53736 0 103731 -389.53736 -389.53736 1.8446501e-09 1.3370347e-08 -1.9246608e-09 -5.9117358e-09 -389.53736 0 Loop time of 0.815641 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522733196 -389.537358167 -389.537358167 Force two-norm initial, final = 1.59627 2.03902e-11 Force max component initial, final = 1.53014 1.61348e-11 Final line search alpha, max atom move = 1 1.61348e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66308 | 0.66308 | 0.66308 | 0.0 | 81.30 Neigh | 0.045239 | 0.045239 | 0.045239 | 0.0 | 5.55 Comm | 0.027796 | 0.027796 | 0.027796 | 0.0 | 3.41 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.12 Other | | 0.07832 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103731 -389.64662 -389.64662 -457.93341 -190.73511 11.302155 -1194.3673 -389.64662 0 103800 -389.659 -389.659 -21.548926 -14.755401 -19.688593 -30.202784 -389.659 0 103900 -389.65933 -389.65933 -0.71144267 -0.54342549 0.00047639609 -1.5913789 -389.65933 0 104000 -389.65933 -389.65933 -3.9338982 -3.5169338 -6.7104785 -1.5742824 -389.65933 0 104100 -389.65933 -389.65933 -0.084337099 -0.27174964 0.059525992 -0.040787654 -389.65933 0 104186 -389.65933 -389.65933 -0.00073828282 -0.00076581957 -0.00070786789 -0.000741161 -389.65933 0 Loop time of 0.349487 on 1 procs for 455 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646618462 -389.659332111 -389.659332111 Force two-norm initial, final = 1.51167 2.29743e-06 Force max component initial, final = 1.44137 9.23525e-07 Final line search alpha, max atom move = 1 9.23525e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27401 | 0.27401 | 0.27401 | 0.0 | 78.40 Neigh | 0.031966 | 0.031966 | 0.031966 | 0.0 | 9.15 Comm | 0.011768 | 0.011768 | 0.011768 | 0.0 | 3.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.0313 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 104186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104186 -389.7621 -389.7621 -378.65768 -209.73424 91.854779 -1018.0936 -389.7621 0 104200 -389.7693 -389.7693 -34.454195 -181.3299 -56.260991 134.2283 -389.7693 0 104300 -389.77107 -389.77107 -88.812911 -47.063945 -96.354819 -123.01997 -389.77107 0 104400 -389.77114 -389.77114 -0.01665053 0.11662155 -0.38000355 0.2134304 -389.77114 0 104500 -389.77114 -389.77114 0.30642138 0.71454178 0.18742604 0.017296323 -389.77114 0 104600 -389.77114 -389.77114 -0.00026450696 0.0013552546 -0.0082875821 0.0061388067 -389.77114 0 104700 -389.77114 -389.77114 0.010714061 0.012819624 0.016005162 0.0033173956 -389.77114 0 104800 -389.77114 -389.77114 -0.00081132775 -0.00027872443 0.00064013177 -0.0027953906 -389.77114 0 104900 -389.77114 -389.77114 -1.3090774e-06 0.00032656281 0.00036453953 -0.00069502957 -389.77114 0 105000 -389.77114 -389.77114 -2.6614064e-07 -2.6505858e-06 1.8164353e-06 3.5728558e-08 -389.77114 0 105051 -389.77114 -389.77114 4.7674013e-09 -2.3095646e-09 1.340923e-08 3.2025387e-09 -389.77114 0 Loop time of 0.655705 on 1 procs for 865 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 = -389.762102771 -389.771142503 -389.771142503 Force two-norm initial, final = 1.30502 1.91909e-11 Force max component initial, final = 1.2278 1.6162e-11 Final line search alpha, max atom move = 1 1.6162e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5324 | 0.5324 | 0.5324 | 0.0 | 81.19 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 6.10 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 3.26 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.13 Other | | 0.06091 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105051 -389.85268 -389.85268 -276.22791 -252.25074 180.23817 -756.67116 -389.85268 0 105100 -389.85717 -389.85717 16.777233 104.72196 -0.69096837 -53.699292 -389.85717 0 105200 -389.85753 -389.85753 3.367803 3.5179601 12.022942 -5.4374934 -389.85753 0 105300 -389.85755 -389.85755 0.49471407 1.0345808 -0.69521032 1.1447718 -389.85755 0 105400 -389.85755 -389.85755 0.38940628 0.80200795 -0.51729733 0.88350821 -389.85755 0 105500 -389.85755 -389.85755 -0.082033746 0.33605109 -0.045881118 -0.53627121 -389.85755 0 105600 -389.85755 -389.85755 -0.031408276 -0.033794723 -0.027671154 -0.032758952 -389.85755 0 105648 -389.85755 -389.85755 -0.068773072 -0.093492872 -0.10763832 -0.0051880241 -389.85755 0 Loop time of 0.501066 on 1 procs for 597 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 = -389.852680316 -389.857546981 -389.857546981 Force two-norm initial, final = 1.01985 0.000174106 Force max component initial, final = 0.912063 0.000129681 Final line search alpha, max atom move = 1 0.000129681 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38565 | 0.38565 | 0.38565 | 0.0 | 76.97 Neigh | 0.053487 | 0.053487 | 0.053487 | 0.0 | 10.67 Comm | 0.016848 | 0.016848 | 0.016848 | 0.0 | 3.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.0444 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 160 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 : 105648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105648 -389.90636 -389.90636 -162.67262 -305.63779 259.8835 -442.26357 -389.90636 0 105700 -389.90792 -389.90792 -27.398286 -46.313776 -76.758223 40.877141 -389.90792 0 105800 -389.90799 -389.90799 -1.8031233 -7.6882601 6.067433 -3.7885427 -389.90799 0 105900 -389.908 -389.908 -0.021013477 -0.074366957 0.071066998 -0.059740471 -389.908 0 106000 -389.908 -389.908 -0.025840644 -0.021219357 -0.023803574 -0.032498999 -389.908 0 106100 -389.908 -389.908 -0.00030534788 -0.00035167089 -0.00028137575 -0.00028299699 -389.908 0 106200 -389.908 -389.908 -1.4228352e-07 -9.7589668e-06 9.8200284e-06 -4.8791215e-07 -389.908 0 106300 -389.908 -389.908 -3.4052639e-09 -5.0495281e-09 1.0102794e-08 -1.5269058e-08 -389.908 0 106327 -389.908 -389.908 -4.9714115e-09 -3.7677886e-07 4.0814111e-07 -4.6276489e-08 -389.908 0 Loop time of 0.520201 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.906360182 -389.907996268 -389.907996268 Force two-norm initial, final = 0.735504 6.73957e-10 Force max component initial, final = 0.532912 4.91601e-10 Final line search alpha, max atom move = 1 4.91601e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42289 | 0.42289 | 0.42289 | 0.0 | 81.29 Neigh | 0.031128 | 0.031128 | 0.031128 | 0.0 | 5.98 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.31 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.04818 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 106327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106327 -389.91968 -389.91968 -48.600108 -342.62608 316.2356 -119.40984 -389.91968 0 106400 -389.91986 -389.91986 0.62127784 -3.1702196 1.4940906 3.5399625 -389.91986 0 106500 -389.91987 -389.91987 1.4617259 -0.15328447 2.0180865 2.5203757 -389.91987 0 106600 -389.91987 -389.91987 -0.79736373 -1.1579176 -1.9782347 0.74406109 -389.91987 0 106700 -389.91987 -389.91987 0.65515135 1.934539 0.034501182 -0.0035861253 -389.91987 0 106800 -389.91987 -389.91987 0.012567194 0.0087602112 -0.0045589779 0.03350035 -389.91987 0 106900 -389.91987 -389.91987 0.0082061495 0.021565622 0.013643796 -0.010590969 -389.91987 0 107000 -389.91987 -389.91987 0.00061113319 -0.0010184177 0.0012573342 0.0015944831 -389.91987 0 107100 -389.91987 -389.91987 -1.3640466e-07 -7.8400207e-07 -7.7076401e-07 1.1455521e-06 -389.91987 0 107167 -389.91987 -389.91987 -3.6024016e-08 -3.9970777e-08 -3.7810084e-08 -3.0291187e-08 -389.91987 0 Loop time of 0.609076 on 1 procs for 840 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 = -389.919676199 -389.919869307 -389.919869307 Force two-norm initial, final = 0.581015 7.84489e-11 Force max component initial, final = 0.412779 4.8164e-11 Final line search alpha, max atom move = 1 4.8164e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52003 | 0.52003 | 0.52003 | 0.0 | 85.38 Neigh | 0.0084419 | 0.0084419 | 0.0084419 | 0.0 | 1.39 Comm | 0.018709 | 0.018709 | 0.018709 | 0.0 | 3.07 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.13 Other | | 0.06096 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107167 -389.8916 -389.8916 91.473124 17.89905 7.2649714 249.25535 -389.8916 0 107200 -389.89204 -389.89204 0.7826778 -52.471614 33.469527 21.35012 -389.89204 0 107300 -389.89208 -389.89208 0.54059175 1.2514015 0.55013159 -0.17975778 -389.89208 0 107400 -389.89208 -389.89208 0.024564059 0.064090107 0.03719195 -0.027589879 -389.89208 0 107500 -389.89208 -389.89208 -0.024651123 -0.0099916705 -0.019797522 -0.044164176 -389.89208 0 107600 -389.89208 -389.89208 -6.5354868e-06 -1.5217141e-08 1.0220055e-06 -2.0613249e-05 -389.89208 0 107608 -389.89208 -389.89208 -1.3967537e-06 7.0943678e-06 -6.6159359e-06 -4.668693e-06 -389.89208 0 Loop time of 0.332664 on 1 procs for 441 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.891600044 -389.89208207 -389.89208207 Force two-norm initial, final = 0.313446 7.87256e-08 Force max component initial, final = 0.300276 2.48493e-08 Final line search alpha, max atom move = 1 2.48493e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2697 | 0.2697 | 0.2697 | 0.0 | 81.07 Neigh | 0.020008 | 0.020008 | 0.020008 | 0.0 | 6.01 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.12 Other | | 0.03196 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 107608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107608 -389.86484 -389.86484 67.194764 -325.39346 315.85681 211.12094 -389.86484 0 107700 -389.86533 -389.86533 -1.9320947 -12.566389 3.0650156 3.7050893 -389.86533 0 107800 -389.86533 -389.86533 -0.7428055 -0.58630145 -1.4938232 -0.14829182 -389.86533 0 107900 -389.86533 -389.86533 -0.0045238488 -0.004767186 0.0025154495 -0.01131981 -389.86533 0 108000 -389.86533 -389.86533 -0.00013279214 -0.0056263287 -0.0050731963 0.010301149 -389.86533 0 108094 -389.86533 -389.86533 -1.8822811e-07 7.0935531e-06 -8.1595405e-06 5.0130307e-07 -389.86533 0 Loop time of 0.368858 on 1 procs for 486 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 = -389.864835631 -389.865332318 -389.865332318 Force two-norm initial, final = 0.608353 1.42243e-08 Force max component initial, final = 0.392037 9.82931e-09 Final line search alpha, max atom move = 1 9.82931e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30118 | 0.30118 | 0.30118 | 0.0 | 81.65 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 5.47 Comm | 0.01175 | 0.01175 | 0.01175 | 0.0 | 3.19 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.12 Other | | 0.03524 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 108094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108094 -389.81676 -389.81676 162.42089 -265.63188 314.28432 438.61021 -389.81676 0 108100 -389.81782 -389.81782 109.44983 39.679374 237.65556 51.014564 -389.81782 0 108200 -389.81831 -389.81831 0.23089418 0.92683919 -2.7174759 2.4833193 -389.81831 0 108300 -389.81831 -389.81831 -0.00064469108 -0.17352082 0.13448522 0.037101533 -389.81831 0 108400 -389.81831 -389.81831 0.0034822934 -0.28319962 0.15173623 0.14191027 -389.81831 0 108500 -389.81831 -389.81831 -0.0056009447 -0.0048902565 -0.0056623096 -0.0062502682 -389.81831 0 108600 -389.81831 -389.81831 -1.6160182e-06 3.6445507e-06 -6.6240473e-06 -1.868558e-06 -389.81831 0 108700 -389.81831 -389.81831 -4.346588e-08 1.191079e-07 -9.3342908e-08 -1.5616263e-07 -389.81831 0 108747 -389.81831 -389.81831 3.3867087e-09 4.095773e-09 3.2365957e-09 2.8277575e-09 -389.81831 0 Loop time of 0.47617 on 1 procs for 653 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.816756002 -389.818314627 -389.818314627 Force two-norm initial, final = 0.740618 1.06283e-11 Force max component initial, final = 0.528481 4.93692e-12 Final line search alpha, max atom move = 1 4.93692e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39579 | 0.39579 | 0.39579 | 0.0 | 83.12 Neigh | 0.020235 | 0.020235 | 0.020235 | 0.0 | 4.25 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 3.16 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.04439 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 108747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108747 -389.76104 -389.76104 232.75057 -167.10657 293.2763 572.08197 -389.76104 0 108800 -389.76339 -389.76339 -29.345821 -1.6424663 -58.241444 -28.153554 -389.76339 0 108900 -389.76346 -389.76346 -0.0050429372 -0.1652055 -0.12191394 0.27199063 -389.76346 0 109000 -389.76346 -389.76346 -0.13677522 -0.090974545 0.16647892 -0.48583003 -389.76346 0 109100 -389.76346 -389.76346 0.11056204 -0.14273783 -0.211973 0.68639695 -389.76346 0 109200 -389.76346 -389.76346 0.0066921499 -0.0050807897 0.0065157731 0.018641466 -389.76346 0 109258 -389.76346 -389.76346 0.0113548 -0.0050525786 0.0057971762 0.033319802 -389.76346 0 Loop time of 0.39627 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.761037014 -389.763456298 -389.763456298 Force two-norm initial, final = 0.82243 4.18416e-05 Force max component initial, final = 0.689428 4.01537e-05 Final line search alpha, max atom move = 1 4.01537e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31662 | 0.31662 | 0.31662 | 0.0 | 79.90 Neigh | 0.029579 | 0.029579 | 0.029579 | 0.0 | 7.46 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 3.30 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.13 Other | | 0.0364 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 109258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109258 -389.70878 -389.70878 272.03863 -47.176942 260.34918 602.94367 -389.70878 0 109300 -389.71128 -389.71128 -10.601081 -14.447286 -7.5383328 -9.8176229 -389.71128 0 109400 -389.71139 -389.71139 -1.7594733 -3.5554068 -0.72802427 -0.99498881 -389.71139 0 109500 -389.7114 -389.7114 -0.025008428 -0.20943459 -0.0489971 0.1834064 -389.7114 0 109600 -389.7114 -389.7114 0.34568308 0.43554912 0.48742848 0.11407165 -389.7114 0 109700 -389.7114 -389.7114 0.02829523 0.012315052 0.018118904 0.054451734 -389.7114 0 109800 -389.7114 -389.7114 -0.00037531427 -0.013360281 0.0087207978 0.00351354 -389.7114 0 109900 -389.7114 -389.7114 -0.00031334558 -0.0006760692 -0.00018292123 -8.1046314e-05 -389.7114 0 109904 -389.7114 -389.7114 0.00066519137 0.00084675014 0.00083419248 0.0003146315 -389.7114 0 Loop time of 0.492572 on 1 procs for 646 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 = -389.708781151 -389.71140351 -389.71140351 Force two-norm initial, final = 0.81707 1.794e-06 Force max component initial, final = 0.72682 1.02109e-06 Final line search alpha, max atom move = 1 1.02109e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40392 | 0.40392 | 0.40392 | 0.0 | 82.00 Neigh | 0.024943 | 0.024943 | 0.024943 | 0.0 | 5.06 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04721 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 70 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 : 109904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109904 -389.66772 -389.66772 287.77239 75.246279 219.16919 568.9017 -389.66772 0 110000 -389.66999 -389.66999 1.5245153 10.889531 -0.11165412 -6.2043312 -389.66999 0 110100 -389.67002 -389.67002 0.07433219 0.13891752 1.8724289 -1.7883498 -389.67002 0 110200 -389.67002 -389.67002 -0.43683992 -0.32521392 -0.6346024 -0.35070344 -389.67002 0 110300 -389.67002 -389.67002 0.025810255 0.077927244 -0.0183225 0.017826021 -389.67002 0 110361 -389.67002 -389.67002 -0.00013109889 -0.0011094336 0.00065895124 5.7185738e-05 -389.67002 0 Loop time of 0.364762 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.667716686 -389.670023369 -389.670023369 Force two-norm initial, final = 0.761671 1.59372e-06 Force max component initial, final = 0.686009 1.33821e-06 Final line search alpha, max atom move = 1 1.33821e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28617 | 0.28617 | 0.28617 | 0.0 | 78.45 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 9.22 Comm | 0.012081 | 0.012081 | 0.012081 | 0.0 | 3.31 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.12 Other | | 0.03238 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 110361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110361 -389.64184 -389.64184 259.59142 130.01483 166.64913 482.1103 -389.64184 0 110400 -389.64333 -389.64333 2.277404 -15.099907 1.0160002 20.916119 -389.64333 0 110500 -389.64344 -389.64344 1.6602934 2.9881649 0.049328946 1.9433862 -389.64344 0 110600 -389.64344 -389.64344 -0.48789464 -0.86134 -0.12537659 -0.47696732 -389.64344 0 110700 -389.64344 -389.64344 -0.11697568 0.0090458498 -0.13117446 -0.22879842 -389.64344 0 110800 -389.64344 -389.64344 0.044380547 0.043071019 -0.18284183 0.27291245 -389.64344 0 110900 -389.64344 -389.64344 -0.00075792156 -0.0010329293 -0.00059919658 -0.00064163878 -389.64344 0 111000 -389.64344 -389.64344 -6.337199e-06 4.756811e-05 -3.7856004e-05 -2.8723703e-05 -389.64344 0 111091 -389.64344 -389.64344 2.5135578e-08 -7.0064685e-08 1.0313421e-08 1.35158e-07 -389.64344 0 Loop time of 0.547967 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.641842165 -389.643439011 -389.643439011 Force two-norm initial, final = 0.650617 3.84821e-09 Force max component initial, final = 0.581557 8.74227e-10 Final line search alpha, max atom move = 1 8.74227e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45453 | 0.45453 | 0.45453 | 0.0 | 82.95 Neigh | 0.023895 | 0.023895 | 0.023895 | 0.0 | 4.36 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 3.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05132 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 111091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111091 -389.62909 -389.62909 178.88645 77.401922 105.31372 353.94372 -389.62909 0 111100 -389.62962 -389.62962 76.761612 68.983048 -43.396231 204.69802 -389.62962 0 111200 -389.62986 -389.62986 -7.19666 -14.356093 -1.2225029 -6.0113841 -389.62986 0 111300 -389.62986 -389.62986 0.24666719 -0.30240172 0.36478342 0.67761987 -389.62986 0 111400 -389.62986 -389.62986 0.023458784 -0.059314293 0.066852982 0.062837664 -389.62986 0 111488 -389.62986 -389.62986 0.0011356753 0.0013275846 0.00018036226 0.0018990792 -389.62986 0 Loop time of 0.335476 on 1 procs for 397 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 = -389.629094558 -389.629864217 -389.629864217 Force two-norm initial, final = 0.46442 2.90252e-06 Force max component initial, final = 0.42709 2.29162e-06 Final line search alpha, max atom move = 1 2.29162e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26636 | 0.26636 | 0.26636 | 0.0 | 79.40 Neigh | 0.026698 | 0.026698 | 0.026698 | 0.0 | 7.96 Comm | 0.011417 | 0.011417 | 0.011417 | 0.0 | 3.40 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03051 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 111488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111488 -389.62294 -389.62294 98.915717 16.593772 52.011948 228.14143 -389.62294 0 111500 -389.6231 -389.6231 -5.1890816 -14.563302 2.7003829 -3.7043253 -389.6231 0 111600 -389.62318 -389.62318 1.0229217 0.28986512 0.9820349 1.796865 -389.62318 0 111696 -389.62318 -389.62318 -0.052393472 -0.053584588 -0.050117357 -0.053478471 -389.62318 0 Loop time of 0.18314 on 1 procs for 208 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 = -389.62293539 -389.623183853 -389.623183853 Force two-norm initial, final = 0.286411 0.0001455 Force max component initial, final = 0.27535 6.46807e-05 Final line search alpha, max atom move = 1 6.46807e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14443 | 0.14443 | 0.14443 | 0.0 | 78.86 Neigh | 0.016086 | 0.016086 | 0.016086 | 0.0 | 8.78 Comm | 0.0059612 | 0.0059612 | 0.0059612 | 0.0 | 3.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.13 Other | | 0.0164 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 111696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111696 -389.61929 -389.61929 52.362223 17.152564 11.476744 128.45736 -389.61929 0 111700 -389.61929 -389.61929 -19.996434 -45.394782 -35.46469 20.87017 -389.61929 0 111800 -389.61934 -389.61934 1.4640122 2.5011847 3.2111613 -1.3203094 -389.61934 0 111900 -389.61934 -389.61934 -0.87805331 0.13587904 -1.652818 -1.1172209 -389.61934 0 112000 -389.61934 -389.61934 -1.0900315 -2.0292161 -1.1318787 -0.10899965 -389.61934 0 112100 -389.61934 -389.61934 -0.13640256 -0.075543111 -0.1340053 -0.19965926 -389.61934 0 112200 -389.61934 -389.61934 -0.16210848 -0.25288469 -0.10187937 -0.13156137 -389.61934 0 112300 -389.61934 -389.61934 -0.0084041373 -0.018285278 -0.0032321037 -0.0036950301 -389.61934 0 112400 -389.61934 -389.61934 0.0022465631 -0.034813539 0.00060733988 0.040945888 -389.61934 0 112500 -389.61934 -389.61934 -7.0966478e-05 -1.094729e-05 -8.8857012e-05 -0.00011309513 -389.61934 0 112552 -389.61934 -389.61934 -4.49664e-08 -1.8545288e-05 1.9970855e-05 -1.5604661e-06 -389.61934 0 Loop time of 0.66827 on 1 procs for 856 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 = -389.61928564 -389.619339826 -389.619339826 Force two-norm initial, final = 0.157774 3.30315e-08 Force max component initial, final = 0.155058 2.41084e-08 Final line search alpha, max atom move = 1 2.41084e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56738 | 0.56738 | 0.56738 | 0.0 | 84.90 Neigh | 0.01526 | 0.01526 | 0.01526 | 0.0 | 2.28 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.98 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.13 Other | | 0.0647 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 112552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112552 -389.62034 -389.62034 3.2567799 -0.41819106 -29.777386 39.965916 -389.62034 0 112600 -389.62042 -389.62042 0.886168 1.5078472 0.62449127 0.5261655 -389.62042 0 112700 -389.62042 -389.62042 0.045358302 0.20555794 -0.015144085 -0.054338943 -389.62042 0 112800 -389.62042 -389.62042 0.0026251427 0.00062089688 0.0025469708 0.0047075603 -389.62042 0 112836 -389.62042 -389.62042 0.00046741336 0.00083972266 0.001200334 -0.00063781661 -389.62042 0 Loop time of 0.213821 on 1 procs for 284 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 = -389.620335516 -389.620415739 -389.620415739 Force two-norm initial, final = 0.074897 1.95753e-06 Force max component initial, final = 0.0482453 1.44901e-06 Final line search alpha, max atom move = 1 1.44901e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18279 | 0.18279 | 0.18279 | 0.0 | 85.49 Neigh | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 1.12 Comm | 0.0064845 | 0.0064845 | 0.0064845 | 0.0 | 3.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.12 Other | | 0.02185 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112836 -389.63146 -389.63146 -55.721551 -54.746347 -76.899595 -35.518711 -389.63146 0 112900 -389.63179 -389.63179 -2.7955989 -2.4803112 -6.6066874 0.70020181 -389.63179 0 113000 -389.63179 -389.63179 -0.29863124 -0.51178149 2.6605962 -3.0447084 -389.63179 0 113100 -389.63179 -389.63179 -0.34050914 -0.1019378 -0.75972826 -0.15986135 -389.63179 0 113200 -389.63179 -389.63179 -0.02004224 0.12832641 0.01449043 -0.20294356 -389.63179 0 113300 -389.63179 -389.63179 0.010111529 0.01776392 0.028224662 -0.015653995 -389.63179 0 113400 -389.63179 -389.63179 6.6130098e-06 -1.3277582e-06 -2.9934595e-06 2.4160247e-05 -389.63179 0 113500 -389.63179 -389.63179 3.0196546e-06 1.9869596e-05 -2.2273871e-05 1.1463239e-05 -389.63179 0 113600 -389.63179 -389.63179 -4.0033315e-07 -8.6435712e-07 -1.1820716e-06 8.4542931e-07 -389.63179 0 113650 -389.63179 -389.63179 -4.013354e-09 -9.8964778e-09 -4.0804469e-09 1.9368628e-09 -389.63179 0 Loop time of 0.60855 on 1 procs for 814 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 = -389.631456007 -389.631793333 -389.631793333 Force two-norm initial, final = 0.14833 2.47369e-11 Force max component initial, final = 0.0928299 1.19461e-11 Final line search alpha, max atom move = 1 1.19461e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51508 | 0.51508 | 0.51508 | 0.0 | 84.64 Neigh | 0.017289 | 0.017289 | 0.017289 | 0.0 | 2.84 Comm | 0.018406 | 0.018406 | 0.018406 | 0.0 | 3.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.05688 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113650 -389.65529 -389.65529 -72.483125 -41.682049 -116.27741 -59.489916 -389.65529 0 113700 -389.65591 -389.65591 0.48551485 -2.6612909 6.6054503 -2.4876148 -389.65591 0 113800 -389.65592 -389.65592 -1.5661603 0.18082411 -4.4443073 -0.43499784 -389.65592 0 113900 -389.65592 -389.65592 0.071090804 1.6512087 -1.0381949 -0.39974129 -389.65592 0 114000 -389.65592 -389.65592 -0.57293926 -0.01745821 -0.67625297 -1.0251066 -389.65592 0 114100 -389.65592 -389.65592 -0.0033021195 -0.0040859175 -0.0094273838 0.0036069428 -389.65592 0 114200 -389.65592 -389.65592 9.4979916e-05 0.00010425455 0.00023982823 -5.9143031e-05 -389.65592 0 114300 -389.65592 -389.65592 2.6345974e-06 -1.0619334e-05 6.487966e-07 1.787433e-05 -389.65592 0 114400 -389.65592 -389.65592 2.814049e-08 5.9544853e-08 5.4833645e-08 -2.9957029e-08 -389.65592 0 114445 -389.65592 -389.65592 1.8786409e-08 2.5857458e-08 1.7229793e-08 1.3271975e-08 -389.65592 0 Loop time of 0.598816 on 1 procs for 795 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 = -389.655294009 -389.655917967 -389.655917967 Force two-norm initial, final = 0.200566 4.37983e-11 Force max component initial, final = 0.140352 3.12086e-11 Final line search alpha, max atom move = 1 3.12086e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50748 | 0.50748 | 0.50748 | 0.0 | 84.75 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.59 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 3.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.13 Other | | 0.05678 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 41 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 : 114445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114445 -389.68895 -389.68895 -39.450553 59.497021 -141.53183 -36.316849 -389.68895 0 114500 -389.68967 -389.68967 1.9163639 -3.6739038 5.3979954 4.025 -389.68967 0 114600 -389.68967 -389.68967 0.012795895 -0.054797737 0.040639314 0.052546109 -389.68967 0 114700 -389.68967 -389.68967 -0.013622992 0.016707295 0.0061938752 -0.063770147 -389.68967 0 114800 -389.68967 -389.68967 -0.0055107611 -0.007706361 0.0039276572 -0.012753579 -389.68967 0 114900 -389.68967 -389.68967 0.00048824621 -0.00014227016 0.001659537 -5.252819e-05 -389.68967 0 115000 -389.68967 -389.68967 1.0913608e-06 1.8872968e-06 -1.9728978e-07 1.5840754e-06 -389.68967 0 115010 -389.68967 -389.68967 9.0965215e-08 1.0236724e-07 1.0751926e-07 6.300915e-08 -389.68967 0 Loop time of 0.418271 on 1 procs for 565 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 = -389.68894614 -389.689669409 -389.689669409 Force two-norm initial, final = 0.226948 2.65284e-10 Force max component initial, final = 0.170815 1.29764e-10 Final line search alpha, max atom move = 1 1.29764e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3553 | 0.3553 | 0.3553 | 0.0 | 84.95 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.70 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 2.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.04 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03869 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 115010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115010 -389.72601 -389.72601 -3.1009631 165.24463 -159.8244 -14.723122 -389.72601 0 115100 -389.72669 -389.72669 -0.26265477 0.317574 -0.057334638 -1.0482037 -389.72669 0 115200 -389.72669 -389.72669 -0.00065093974 0.11660192 -0.33461181 0.21605707 -389.72669 0 115300 -389.72669 -389.72669 -0.036510952 -0.019006141 -0.054472227 -0.036054488 -389.72669 0 115400 -389.72669 -389.72669 -5.9430855e-05 0.0016936313 -0.00037277387 -0.00149915 -389.72669 0 115460 -389.72669 -389.72669 1.7098863e-05 1.6698067e-05 1.7948685e-05 1.6649837e-05 -389.72669 0 Loop time of 0.317771 on 1 procs for 450 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.726011164 -389.726689745 -389.726689745 Force two-norm initial, final = 0.302346 3.5881e-08 Force max component initial, final = 0.199418 2.1662e-08 Final line search alpha, max atom move = 1 2.1662e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26892 | 0.26892 | 0.26892 | 0.0 | 84.63 Neigh | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.28 Comm | 0.0094147 | 0.0094147 | 0.0094147 | 0.0 | 2.96 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.12 Other | | 0.02856 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 115460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115460 -389.75935 -389.75935 5.6262766 221.80749 -177.22529 -27.703375 -389.75935 0 115500 -389.75989 -389.75989 -2.485942 -1.5354028 -1.0508109 -4.8716123 -389.75989 0 115600 -389.75989 -389.75989 0.0066834724 0.050763288 0.049523896 -0.080236766 -389.75989 0 115700 -389.75989 -389.75989 -0.0080462517 -0.018349021 -0.010552399 0.0047626646 -389.75989 0 115800 -389.75989 -389.75989 -0.00071110518 0.0038134733 -0.0029855126 -0.0029612763 -389.75989 0 115900 -389.75989 -389.75989 -9.8383758e-07 6.6294814e-05 -5.278985e-05 -1.6456476e-05 -389.75989 0 116000 -389.75989 -389.75989 5.8034959e-08 5.5095797e-08 4.3314789e-08 7.5694291e-08 -389.75989 0 116098 -389.75989 -389.75989 -9.4957651e-10 -5.2386469e-10 -6.482155e-09 4.1572901e-09 -389.75989 0 Loop time of 0.478625 on 1 procs for 638 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 = -389.759353812 -389.759888527 -389.759888527 Force two-norm initial, final = 0.358845 9.98967e-12 Force max component initial, final = 0.267666 7.82314e-12 Final line search alpha, max atom move = 1 7.82314e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40772 | 0.40772 | 0.40772 | 0.0 | 85.19 Neigh | 0.0097282 | 0.0097282 | 0.0097282 | 0.0 | 2.03 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.95 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.04 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.13 Other | | 0.04622 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 116098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116098 -389.78196 -389.78196 -9.6857101 228.85856 -193.41853 -64.497166 -389.78196 0 116100 -389.78202 -389.78202 -82.346817 -75.366292 -41.699858 -129.9743 -389.78202 0 116200 -389.78227 -389.78227 2.4208127 1.3198765 5.7187092 0.22385229 -389.78227 0 116300 -389.78227 -389.78227 0.059144108 0.16358498 -0.041636253 0.055483597 -389.78227 0 116400 -389.78227 -389.78227 -0.039543513 -0.2012704 0.11303418 -0.03039432 -389.78227 0 116500 -389.78227 -389.78227 -0.00018301176 -0.0085128362 -0.0031769035 0.011140704 -389.78227 0 116600 -389.78227 -389.78227 -3.3916965e-06 -3.4860887e-05 -1.919127e-05 4.3877068e-05 -389.78227 0 116700 -389.78227 -389.78227 -1.3952789e-09 1.4842585e-09 -1.2643935e-09 -4.4057019e-09 -389.78227 0 116711 -389.78227 -389.78227 7.5330719e-09 5.3627823e-09 8.5857364e-09 8.6506971e-09 -389.78227 0 Loop time of 0.451829 on 1 procs for 613 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 = -389.781963759 -389.78227012 -389.78227012 Force two-norm initial, final = 0.376154 1.91151e-11 Force max component initial, final = 0.276166 1.04391e-11 Final line search alpha, max atom move = 1 1.04391e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3791 | 0.3791 | 0.3791 | 0.0 | 83.90 Neigh | 0.016773 | 0.016773 | 0.016773 | 0.0 | 3.71 Comm | 0.013656 | 0.013656 | 0.013656 | 0.0 | 3.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.04164 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 116711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116711 -389.78688 -389.78688 -25.495535 204.68268 -202.98687 -78.182412 -389.78688 0 116800 -389.78696 -389.78696 0.83513097 1.7130429 0.64930666 0.14304333 -389.78696 0 116900 -389.78696 -389.78696 0.33860919 0.031289877 0.27544608 0.70909161 -389.78696 0 117000 -389.78696 -389.78696 0.033725121 -0.25415841 0.19764361 0.15769017 -389.78696 0 117100 -389.78696 -389.78696 0.072086469 0.081904718 0.043364099 0.090990589 -389.78696 0 117147 -389.78696 -389.78696 -0.0041675895 -0.0032903383 0.006061264 -0.015273694 -389.78696 0 Loop time of 0.325885 on 1 procs for 436 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 = -389.786878233 -389.786958586 -389.786958586 Force two-norm initial, final = 0.360818 3.9871e-05 Force max component initial, final = 0.246982 1.84303e-05 Final line search alpha, max atom move = 1 1.84303e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27501 | 0.27501 | 0.27501 | 0.0 | 84.39 Neigh | 0.010494 | 0.010494 | 0.010494 | 0.0 | 3.22 Comm | 0.0097585 | 0.0097585 | 0.0097585 | 0.0 | 2.99 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.12 Other | | 0.03013 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 117147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117147 -389.76751 -389.76751 -15.577951 166.1558 -197.7387 -15.150953 -389.76751 0 117200 -389.7677 -389.7677 -0.26780628 -0.74595109 1.185868 -1.2433357 -389.7677 0 117300 -389.7677 -389.7677 0.19789884 0.43534068 -0.061971115 0.22032696 -389.7677 0 117400 -389.7677 -389.7677 0.0073896092 -0.12339397 0.004711644 0.14085115 -389.7677 0 117500 -389.7677 -389.7677 0.0027336737 -0.010650569 -0.0073832462 0.026234836 -389.7677 0 117600 -389.7677 -389.7677 -5.0968952e-06 2.5999273e-05 -0.00021326109 0.00017197113 -389.7677 0 117700 -389.7677 -389.7677 -2.0115944e-07 6.4842924e-06 1.203662e-05 -1.9124391e-05 -389.7677 0 117800 -389.7677 -389.7677 -1.6466891e-08 3.0747454e-08 -5.4283491e-08 -2.5864636e-08 -389.7677 0 117867 -389.7677 -389.7677 1.3960792e-08 1.1660091e-08 1.9376269e-08 1.0846016e-08 -389.7677 0 Loop time of 0.548884 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 = -389.767507703 -389.767700631 -389.767700631 Force two-norm initial, final = 0.318103 3.12431e-11 Force max component initial, final = 0.238592 2.33825e-11 Final line search alpha, max atom move = 1 2.33825e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47647 | 0.47647 | 0.47647 | 0.0 | 86.81 Neigh | 0.0025461 | 0.0025461 | 0.0025461 | 0.0 | 0.46 Comm | 0.015922 | 0.015922 | 0.015922 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.05311 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 117867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117867 -389.71953 -389.71953 34.179974 124.60064 -171.07631 149.01559 -389.71953 0 117900 -389.72075 -389.72075 -3.544705 -7.5560143 -1.4276303 -1.6504705 -389.72075 0 118000 -389.72078 -389.72078 -0.2644244 -0.21528572 -0.31222797 -0.2657595 -389.72078 0 118100 -389.72078 -389.72078 0.0020827339 0.022865853 -0.0029064597 -0.013711192 -389.72078 0 118200 -389.72078 -389.72078 3.0372309e-05 0.00030649974 -0.00058213235 0.00036674954 -389.72078 0 118232 -389.72078 -389.72078 -0.014139211 -0.015295387 -0.014344263 -0.012777982 -389.72078 0 Loop time of 0.273489 on 1 procs for 365 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.719531111 -389.720783071 -389.720783071 Force two-norm initial, final = 0.348802 2.97328e-05 Force max component initial, final = 0.20642 1.84559e-05 Final line search alpha, max atom move = 1 1.84559e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22755 | 0.22755 | 0.22755 | 0.0 | 83.20 Neigh | 0.011633 | 0.011633 | 0.011633 | 0.0 | 4.25 Comm | 0.0082967 | 0.0082967 | 0.0082967 | 0.0 | 3.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.11 Other | | 0.02562 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 118232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118232 -389.6441 -389.6441 124.26949 94.366112 -122.46322 400.90559 -389.6441 0 118300 -389.6477 -389.6477 2.8307803 9.2885398 -4.9442016 4.1480028 -389.6477 0 118400 -389.64774 -389.64774 -0.1630535 -0.21501258 -0.18339177 -0.090756157 -389.64774 0 118500 -389.64774 -389.64774 -0.1455699 -0.064744683 -0.071166142 -0.30079886 -389.64774 0 118600 -389.64774 -389.64774 -0.00014396497 0.00055805354 0.00077368089 -0.0017636293 -389.64774 0 118700 -389.64774 -389.64774 -2.4901338e-08 -2.9268589e-08 -2.3953624e-08 -2.14818e-08 -389.64774 0 118715 -389.64774 -389.64774 -1.5912449e-07 -1.8667606e-07 -1.1062044e-07 -1.8007698e-07 -389.64774 0 Loop time of 0.368207 on 1 procs for 483 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 = -389.644103423 -389.647739591 -389.647739591 Force two-norm initial, final = 0.577875 3.49181e-10 Force max component initial, final = 0.483779 2.25318e-10 Final line search alpha, max atom move = 1 2.25318e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3062 | 0.3062 | 0.3062 | 0.0 | 83.16 Neigh | 0.016821 | 0.016821 | 0.016821 | 0.0 | 4.57 Comm | 0.011315 | 0.011315 | 0.011315 | 0.0 | 3.07 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.11 Other | | 0.03334 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 118715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118715 -389.54966 -389.54966 238.98046 88.433226 -61.200063 689.70821 -389.54966 0 118800 -389.55659 -389.55659 -2.1253262 -2.1672177 -6.4656225 2.2568616 -389.55659 0 118900 -389.55664 -389.55664 1.4300214 2.69576 0.1172223 1.477082 -389.55664 0 119000 -389.55664 -389.55664 0.37843525 0.063007158 0.11861972 0.95367888 -389.55664 0 119100 -389.55664 -389.55664 -0.24002578 -0.18277104 -0.27904429 -0.258262 -389.55664 0 119200 -389.55664 -389.55664 0.11145581 0.16885554 0.038506801 0.12700508 -389.55664 0 119300 -389.55664 -389.55664 0.00046478207 0.0022136491 0.0034902915 -0.0043095944 -389.55664 0 119400 -389.55664 -389.55664 6.0318349e-06 -4.0992523e-08 -5.0127459e-06 2.3149243e-05 -389.55664 0 119500 -389.55664 -389.55664 9.5866627e-09 1.9746531e-08 -8.7667667e-10 9.8901335e-09 -389.55664 0 Loop time of 0.614207 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549658992 -389.556638064 -389.556638064 Force two-norm initial, final = 0.908949 2.86451e-11 Force max component initial, final = 0.832483 2.3845e-11 Final line search alpha, max atom move = 1 2.3845e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50103 | 0.50103 | 0.50103 | 0.0 | 81.57 Neigh | 0.037267 | 0.037267 | 0.037267 | 0.0 | 6.07 Comm | 0.019699 | 0.019699 | 0.019699 | 0.0 | 3.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05536 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 119500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119500 -389.44962 -389.44962 330.75481 87.781326 -11.397836 915.88095 -389.44962 0 119600 -389.45921 -389.45921 17.694129 48.416748 -32.683489 37.349128 -389.45921 0 119700 -389.45939 -389.45939 -0.57301386 -1.3536949 -0.24171531 -0.12363135 -389.45939 0 119800 -389.45939 -389.45939 -0.74085685 -0.32042579 -1.9758809 0.073736127 -389.45939 0 119900 -389.45939 -389.45939 -0.012900516 -0.037735642 -0.0071471335 0.0061812283 -389.45939 0 120000 -389.45939 -389.45939 -0.15057385 -0.025297967 -0.096718736 -0.32970485 -389.45939 0 120100 -389.45939 -389.45939 -0.020977855 0.011278651 -0.033140735 -0.041071481 -389.45939 0 120200 -389.45939 -389.45939 -0.014738646 -0.022669092 -0.028077084 0.0065302397 -389.45939 0 120214 -389.45939 -389.45939 0.010687127 0.0071911719 0.015005463 0.0098647464 -389.45939 0 Loop time of 0.596907 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449624567 -389.459394643 -389.459394643 Force two-norm initial, final = 1.17831 2.85814e-05 Force max component initial, final = 1.10594 1.81289e-05 Final line search alpha, max atom move = 1 1.81289e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 79.64 Neigh | 0.047303 | 0.047303 | 0.047303 | 0.0 | 7.92 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 3.20 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.0543 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120214 -389.35499 -389.35499 344.02916 44.130328 1.7012001 986.25596 -389.35499 0 120300 -389.36518 -389.36518 29.30671 21.021439 17.690911 49.20778 -389.36518 0 120400 -389.36524 -389.36524 -6.315642 -14.176746 -0.92791812 -3.8422616 -389.36524 0 120500 -389.36525 -389.36525 -0.036722233 -0.066053971 -0.23876887 0.19465615 -389.36525 0 120600 -389.36525 -389.36525 0.093108266 0.15489562 0.12095162 0.0034775629 -389.36525 0 120700 -389.36525 -389.36525 -0.0039225338 0.029520324 -0.030873382 -0.010414543 -389.36525 0 120800 -389.36525 -389.36525 -0.00021118788 -0.00041414857 -0.00025227946 3.2864405e-05 -389.36525 0 120839 -389.36525 -389.36525 6.1621695e-05 0.00090779512 -0.0010238147 0.00030088471 -389.36525 0 Loop time of 0.531978 on 1 procs for 625 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 = -389.354993988 -389.365245969 -389.365245969 Force two-norm initial, final = 1.25756 1.71296e-06 Force max component initial, final = 1.1916 1.23764e-06 Final line search alpha, max atom move = 1 1.23764e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4224 | 0.4224 | 0.4224 | 0.0 | 79.40 Neigh | 0.042676 | 0.042676 | 0.042676 | 0.0 | 8.02 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 3.26 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.13 Other | | 0.04875 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 120839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120839 -389.26868 -389.26868 296.18628 -37.101754 -7.7283882 933.38899 -389.26868 0 120900 -389.27712 -389.27712 -25.39683 23.778509 -25.954739 -74.014259 -389.27712 0 121000 -389.27763 -389.27763 0.59575455 -0.46749876 0.99141981 1.2633426 -389.27763 0 121100 -389.27764 -389.27764 -0.57255042 -0.67090748 -0.90641985 -0.14032395 -389.27764 0 121200 -389.27764 -389.27764 -0.71147041 -1.7502433 0.13721202 -0.52137996 -389.27764 0 121300 -389.27764 -389.27764 -0.054903746 -0.13268033 0.058694292 -0.090725199 -389.27764 0 121400 -389.27764 -389.27764 -0.047643689 0.089321346 0.16450811 -0.39676052 -389.27764 0 121500 -389.27764 -389.27764 -0.0017809429 0.0038287136 -0.0045353318 -0.0046362106 -389.27764 0 121600 -389.27764 -389.27764 0.00016700555 -0.00023142374 -0.00017285909 0.0009052995 -389.27764 0 121700 -389.27764 -389.27764 -5.8370535e-09 3.2232025e-09 -1.8539875e-08 -2.1944884e-09 -389.27764 0 121777 -389.27764 -389.27764 1.5084265e-08 1.6950617e-08 5.9932967e-09 2.230888e-08 -389.27764 0 Loop time of 0.728888 on 1 procs for 938 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 = -389.268683181 -389.277638929 -389.277638929 Force two-norm initial, final = 1.18939 3.58857e-11 Force max component initial, final = 1.12839 2.69691e-11 Final line search alpha, max atom move = 1 2.69691e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58319 | 0.58319 | 0.58319 | 0.0 | 80.01 Neigh | 0.057952 | 0.057952 | 0.057952 | 0.0 | 7.95 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.19 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.12 Other | | 0.06348 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 147 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 : 121777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121777 -389.1897 -389.1897 240.06178 -111.42743 -11.534501 843.14726 -389.1897 0 121800 -389.19619 -389.19619 -46.607769 -43.569609 -85.477741 -10.775959 -389.19619 0 121900 -389.19697 -389.19697 -3.5337744 -3.7690014 -6.2499613 -0.58236051 -389.19697 0 122000 -389.19698 -389.19698 -0.59171553 -1.638633 0.34588871 -0.48240226 -389.19698 0 122100 -389.19699 -389.19699 -0.29580037 -0.37032324 1.1830862 -1.7001641 -389.19699 0 122200 -389.19699 -389.19699 -0.46638467 -0.37195284 -0.17481049 -0.85239068 -389.19699 0 122300 -389.19699 -389.19699 0.018768484 0.063384517 0.017188845 -0.024267912 -389.19699 0 122400 -389.19699 -389.19699 0.015977001 -0.0030860031 0.016586018 0.034430987 -389.19699 0 122500 -389.19699 -389.19699 -0.0004202212 -0.0044363925 0.0056427934 -0.0024670645 -389.19699 0 122600 -389.19699 -389.19699 -5.4360491e-05 -0.00040417313 0.00024600298 -4.9113178e-06 -389.19699 0 122700 -389.19699 -389.19699 -4.5590863e-08 -2.6375497e-07 -1.1103342e-07 2.380158e-07 -389.19699 0 122800 -389.19699 -389.19699 2.2876512e-08 1.3049565e-08 6.4129941e-09 4.9166976e-08 -389.19699 0 122900 -389.19699 -389.19699 3.1479902e-09 -7.0369217e-10 4.5767092e-09 5.5709535e-09 -389.19699 0 122912 -389.19699 -389.19699 1.2491549e-09 2.0932015e-09 6.0324131e-10 1.0510218e-09 -389.19699 0 Loop time of 0.883562 on 1 procs for 1135 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 = -389.189701785 -389.196985711 -389.196985711 Force two-norm initial, final = 1.08231 3.34756e-12 Force max component initial, final = 1.01982 2.5332e-12 Final line search alpha, max atom move = 1 2.5332e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73909 | 0.73909 | 0.73909 | 0.0 | 83.65 Neigh | 0.032647 | 0.032647 | 0.032647 | 0.0 | 3.69 Comm | 0.027603 | 0.027603 | 0.027603 | 0.0 | 3.12 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.03 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.12 Other | | 0.08292 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122912 -389.11752 -389.11752 201.96838 -143.62802 -0.50194891 750.03512 -389.11752 0 123000 -389.12322 -389.12322 32.026215 44.650021 6.5400464 44.888577 -389.12322 0 123100 -389.1233 -389.1233 0.43894057 -0.20033872 0.95393436 0.56322606 -389.1233 0 123200 -389.12331 -389.12331 -0.59451279 -0.51206569 -1.2777724 0.0062997269 -389.12331 0 123300 -389.12331 -389.12331 0.14663709 0.20096278 -0.38319439 0.62214288 -389.12331 0 123400 -389.12331 -389.12331 0.055648094 0.058015187 0.014799863 0.094129232 -389.12331 0 123500 -389.12331 -389.12331 -0.0039798796 -0.0074725668 0.005233942 -0.0097010141 -389.12331 0 123600 -389.12331 -389.12331 0.0017514182 0.0021798481 0.00016389211 0.0029105144 -389.12331 0 123700 -389.12331 -389.12331 -3.7774043e-06 2.4869606e-05 2.0902714e-05 -5.7104533e-05 -389.12331 0 123800 -389.12331 -389.12331 -1.9139814e-07 -2.9427817e-07 -1.1586156e-07 -1.6405468e-07 -389.12331 0 123817 -389.12331 -389.12331 1.8005711e-08 5.4432558e-08 -6.8791056e-08 6.837563e-08 -389.12331 0 Loop time of 0.7174 on 1 procs for 905 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 = -389.117521225 -389.123305847 -389.123305847 Force two-norm initial, final = 0.970691 1.38073e-10 Force max component initial, final = 0.907604 8.32711e-11 Final line search alpha, max atom move = 1 8.32711e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58388 | 0.58388 | 0.58388 | 0.0 | 81.39 Neigh | 0.04263 | 0.04263 | 0.04263 | 0.0 | 5.94 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.13 Other | | 0.06711 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 111 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 : 123817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123817 -389.0532 -389.0532 192.74484 -109.75402 22.599414 665.38912 -389.0532 0 123900 -389.0577 -389.0577 -4.6945107 -32.140249 -9.5475116 27.604228 -389.0577 0 124000 -389.05778 -389.05778 -0.59115829 -1.425988 0.52791598 -0.87540288 -389.05778 0 124100 -389.05778 -389.05778 -0.27582373 -0.46756777 -0.16836304 -0.19154039 -389.05778 0 124200 -389.05778 -389.05778 0.045151578 -0.16569877 0.14452376 0.15662974 -389.05778 0 124300 -389.05778 -389.05778 0.00041153564 0.00036937316 0.000432933 0.00043230075 -389.05778 0 124400 -389.05778 -389.05778 1.1050824e-06 1.3873279e-05 -1.0255222e-05 -3.0280977e-07 -389.05778 0 124500 -389.05778 -389.05778 -3.5262651e-07 -1.303708e-06 6.7151475e-07 -4.2568633e-07 -389.05778 0 124550 -389.05778 -389.05778 1.7229222e-08 3.0276113e-08 1.8210818e-08 3.2007367e-09 -389.05778 0 Loop time of 0.538701 on 1 procs for 733 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053197345 -389.05777946 -389.05777946 Force two-norm initial, final = 0.857395 5.37704e-11 Force max component initial, final = 0.805495 3.66679e-11 Final line search alpha, max atom move = 1 3.66679e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44106 | 0.44106 | 0.44106 | 0.0 | 81.88 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 5.88 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 3.16 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.13 Other | | 0.04813 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 124550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124550 -388.99891 -388.99891 192.05832 -41.611531 39.091417 578.69506 -388.99891 0 124600 -389.00227 -389.00227 13.351047 10.780564 39.962276 -10.689699 -389.00227 0 124700 -389.00242 -389.00242 -0.76527502 -0.70760067 -0.60711778 -0.98110661 -389.00242 0 124800 -389.00242 -389.00242 1.1415978 2.0094268 0.68011452 0.73525217 -389.00242 0 124900 -389.00242 -389.00242 0.70688728 0.52936713 0.36698633 1.2243084 -389.00242 0 125000 -389.00242 -389.00242 -0.041278434 -0.033080768 -0.056863407 -0.033891127 -389.00242 0 125100 -389.00242 -389.00242 -0.00050642357 -0.00067387118 0.00062006465 -0.0014654642 -389.00242 0 125200 -389.00242 -389.00242 -3.9073882e-06 -2.3489249e-06 2.1024835e-06 -1.1475723e-05 -389.00242 0 125292 -389.00242 -389.00242 -2.4884491e-06 6.5516567e-06 -1.8080825e-05 4.063821e-06 -389.00242 0 Loop time of 0.554177 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998905269 -389.002423746 -389.002423746 Force two-norm initial, final = 0.738836 2.38826e-08 Force max component initial, final = 0.700816 2.19037e-08 Final line search alpha, max atom move = 1 2.19037e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46324 | 0.46324 | 0.46324 | 0.0 | 83.59 Neigh | 0.019806 | 0.019806 | 0.019806 | 0.0 | 3.57 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 3.14 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.05288 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 125292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125292 -388.95657 -388.95657 186.29268 31.742327 41.786999 485.34871 -388.95657 0 125300 -388.95845 -388.95845 -207.45147 -111.48884 -291.22808 -219.63748 -388.95845 0 125400 -388.95908 -388.95908 1.0995199 4.3370077 -3.0752303 2.0367825 -388.95908 0 125500 -388.95911 -388.95911 -0.5026053 0.22850171 -0.98560212 -0.7507155 -388.95911 0 125600 -388.95911 -388.95911 0.31769589 0.82016657 -0.21864495 0.35156605 -388.95911 0 125700 -388.95911 -388.95911 0.78333622 0.79905618 0.7396807 0.81127177 -388.95911 0 125731 -388.95911 -388.95911 0.11111749 0.17366461 0.11391245 0.045775427 -388.95911 0 Loop time of 0.382237 on 1 procs for 439 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 = -388.956570612 -388.959107962 -388.959107962 Force two-norm initial, final = 0.619553 0.00027985 Force max component initial, final = 0.587993 0.000210463 Final line search alpha, max atom move = 1 0.000210463 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29483 | 0.29483 | 0.29483 | 0.0 | 77.13 Neigh | 0.038699 | 0.038699 | 0.038699 | 0.0 | 10.12 Comm | 0.01403 | 0.01403 | 0.01403 | 0.0 | 3.67 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.11 Other | | 0.03416 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125731 -388.92736 -388.92736 168.71294 90.168525 32.497017 383.47328 -388.92736 0 125800 -388.92894 -388.92894 4.9816283 -6.1586932 13.700965 7.4026129 -388.92894 0 125900 -388.92899 -388.92899 0.44184544 1.1912242 1.8144634 -1.6801513 -388.92899 0 126000 -388.929 -388.929 0.17766879 0.26155477 0.33395211 -0.062500515 -388.929 0 126100 -388.929 -388.929 0.012991916 0.0087719871 0.050789785 -0.020586025 -388.929 0 126200 -388.929 -388.929 0.0030035396 0.0057109313 0.00084506446 0.0024546229 -388.929 0 126300 -388.929 -388.929 0.011124222 0.013281707 0.0039882516 0.016102707 -388.929 0 126400 -388.929 -388.929 0.00075041653 0.00097819033 0.00066806064 0.00060499862 -388.929 0 126500 -388.929 -388.929 -3.9621113e-07 2.3746717e-06 2.7820412e-06 -6.3453462e-06 -388.929 0 126600 -388.929 -388.929 4.1332382e-10 -1.4099442e-09 -1.2679001e-09 3.9178158e-09 -388.929 0 126651 -388.929 -388.929 -1.507981e-09 1.7993479e-10 -2.9201556e-10 -4.4118623e-09 -388.929 0 Loop time of 0.683912 on 1 procs for 920 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 = -388.927355833 -388.928995221 -388.928995221 Force two-norm initial, final = 0.500117 6.33151e-12 Force max component initial, final = 0.46474 5.34721e-12 Final line search alpha, max atom move = 1 5.34721e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 83.26 Neigh | 0.028939 | 0.028939 | 0.028939 | 0.0 | 4.23 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 3.10 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06335 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 126651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126651 -388.91108 -388.91108 138.69778 122.2146 20.975484 272.90325 -388.91108 0 126700 -388.91189 -388.91189 4.7652279 8.3260964 15.016943 -9.0473559 -388.91189 0 126800 -388.91194 -388.91194 0.10010703 -0.051463076 0.79517244 -0.44338828 -388.91194 0 126900 -388.91194 -388.91194 0.18346075 0.32371065 0.091883601 0.134788 -388.91194 0 127000 -388.91194 -388.91194 0.082184247 0.13432891 0.066570254 0.045653578 -388.91194 0 127100 -388.91194 -388.91194 -0.00027593586 -0.002172911 0.00010533732 0.0012397661 -388.91194 0 127200 -388.91194 -388.91194 -0.00022270473 -0.0013216736 0.00026490926 0.0003886502 -388.91194 0 127300 -388.91194 -388.91194 -0.00018696815 -0.00028067371 -7.9681921e-05 -0.0002005488 -388.91194 0 127400 -388.91194 -388.91194 1.0379035e-07 1.0169268e-07 5.7247214e-08 1.5243116e-07 -388.91194 0 127500 -388.91194 -388.91194 2.6490543e-08 -1.8488537e-08 1.0256305e-07 -4.6028837e-09 -388.91194 0 127578 -388.91194 -388.91194 2.7301734e-09 2.7868641e-09 -4.7473605e-10 5.8783921e-09 -388.91194 0 Loop time of 0.716425 on 1 procs for 927 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911078161 -388.911937799 -388.911937799 Force two-norm initial, final = 0.377168 9.50208e-12 Force max component initial, final = 0.330845 7.12697e-12 Final line search alpha, max atom move = 1 7.12697e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59535 | 0.59535 | 0.59535 | 0.0 | 83.10 Neigh | 0.030568 | 0.030568 | 0.030568 | 0.0 | 4.27 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 3.13 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.13 Other | | 0.06701 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 127578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127578 -388.90479 -388.90479 80.490699 86.670917 7.967616 146.83356 -388.90479 0 127600 -388.905 -388.905 2.2757633 -2.6264 6.3629514 3.0907386 -388.905 0 127700 -388.90504 -388.90504 0.1860279 0.37170317 0.49919096 -0.31281042 -388.90504 0 127800 -388.90504 -388.90504 -0.090347384 -0.69027454 -0.52168027 0.94091265 -388.90504 0 127900 -388.90504 -388.90504 -0.00092596748 -0.0099479762 -0.015878851 0.023048924 -388.90504 0 127966 -388.90504 -388.90504 -0.026349931 -0.020008547 -0.032081937 -0.026959309 -388.90504 0 Loop time of 0.299872 on 1 procs for 388 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904788511 -388.905043962 -388.905043962 Force two-norm initial, final = 0.213863 5.6718e-05 Force max component initial, final = 0.178055 3.89094e-05 Final line search alpha, max atom move = 1 3.89094e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 81.49 Neigh | 0.018638 | 0.018638 | 0.018638 | 0.0 | 6.22 Comm | 0.0094411 | 0.0094411 | 0.0094411 | 0.0 | 3.15 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.12 Other | | 0.02699 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 127966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127966 -388.90432 -388.90432 10.972586 18.481925 -7.0876552 21.523487 -388.90432 0 128000 -388.90432 -388.90432 0.97068267 1.3785961 1.7238538 -0.19040189 -388.90432 0 128100 -388.90432 -388.90432 -0.056849427 0.055717686 -0.092199406 -0.13406656 -388.90432 0 128200 -388.90432 -388.90432 0.0020318482 0.00089872842 -0.0009880065 0.0061848226 -388.90432 0 128300 -388.90432 -388.90432 -0.0013526648 -0.0015801437 -0.0012333968 -0.001244454 -388.90432 0 128400 -388.90432 -388.90432 -1.303013e-08 1.4274489e-07 1.3239335e-07 -3.1422863e-07 -388.90432 0 128500 -388.90432 -388.90432 1.6392275e-08 1.35116e-08 3.5803515e-08 -1.3828823e-10 -388.90432 0 128529 -388.90432 -388.90432 5.015015e-10 1.7595777e-09 2.7687281e-09 -3.0238013e-09 -388.90432 0 Loop time of 0.360601 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 = -388.904319647 -388.904324422 -388.904324422 Force two-norm initial, final = 0.0360923 7.49669e-12 Force max component initial, final = 0.0261038 3.6673e-12 Final line search alpha, max atom move = 1 3.6673e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31416 | 0.31416 | 0.31416 | 0.0 | 87.12 Neigh | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.35 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 3.18 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.14 Other | | 0.03312 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128529 -388.90899 -388.90899 -56.01931 -44.622871 -22.789809 -100.64525 -388.90899 0 128600 -388.90912 -388.90912 2.8674207 3.2122747 3.9198216 1.4701658 -388.90912 0 128700 -388.90912 -388.90912 -0.42503174 0.76650835 -0.40225916 -1.6393444 -388.90912 0 128800 -388.90912 -388.90912 0.0062621119 0.17764301 -0.013070714 -0.14578596 -388.90912 0 128900 -388.90912 -388.90912 0.029510941 -0.08167732 0.16282562 0.0073845255 -388.90912 0 129000 -388.90912 -388.90912 0.0011038674 0.0089872694 0.0064642971 -0.012139964 -388.90912 0 129067 -388.90912 -388.90912 -5.1251026e-05 -6.2952996e-06 -3.2297281e-05 -0.0001151605 -388.90912 0 Loop time of 0.421751 on 1 procs for 538 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908985392 -388.909119101 -388.909119101 Force two-norm initial, final = 0.141705 2.2892e-07 Force max component initial, final = 0.122066 1.39666e-07 Final line search alpha, max atom move = 1 1.39666e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3567 | 0.3567 | 0.3567 | 0.0 | 84.58 Neigh | 0.0096831 | 0.0096831 | 0.0096831 | 0.0 | 2.30 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 3.06 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.13 Other | | 0.04179 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 129067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129067 -388.92229 -388.92229 -119.66171 -94.342649 -36.564286 -228.07818 -388.92229 0 129100 -388.92284 -388.92284 -84.123467 -73.328978 -70.275494 -108.76593 -388.92284 0 129200 -388.92293 -388.92293 2.2267133 0.25125749 5.831418 0.59746438 -388.92293 0 129300 -388.92294 -388.92294 2.9231088 1.5713512 3.2738884 3.9240868 -388.92294 0 129400 -388.92294 -388.92294 -0.42328324 1.1430834 -1.6393706 -0.77356256 -388.92294 0 129500 -388.92294 -388.92294 -0.067248951 0.18990601 -0.07618617 -0.31546669 -388.92294 0 129600 -388.92294 -388.92294 -0.50476577 -0.50138416 -0.70272046 -0.31019268 -388.92294 0 129700 -388.92294 -388.92294 -0.028872254 -0.068658661 0.093977063 -0.11193516 -388.92294 0 129800 -388.92294 -388.92294 0.020940597 0.016385984 0.06221783 -0.015782025 -388.92294 0 129900 -388.92294 -388.92294 0.00043366721 0.00023800014 0.00075182605 0.00031117544 -388.92294 0 130000 -388.92294 -388.92294 2.2789307e-07 -2.3568764e-06 1.2844328e-06 1.7561228e-06 -388.92294 0 130100 -388.92294 -388.92294 -9.279827e-09 1.8286862e-07 -3.3934817e-07 1.2864007e-07 -388.92294 0 130200 -388.92294 -388.92294 2.5215099e-08 -1.8321258e-08 1.8074004e-08 7.589255e-08 -388.92294 0 130213 -388.92294 -388.92294 -2.3876992e-08 -3.5886445e-08 -1.4072033e-09 -3.4337327e-08 -388.92294 0 Loop time of 0.827284 on 1 procs for 1146 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922288154 -388.922938225 -388.922938225 Force two-norm initial, final = 0.313898 6.06148e-11 Force max component initial, final = 0.276591 4.35119e-11 Final line search alpha, max atom move = 1 4.35119e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70835 | 0.70835 | 0.70835 | 0.0 | 85.62 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 1.77 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 3.01 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.13 Other | | 0.07818 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 130213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130213 -388.94801 -388.94801 -160.65856 -88.656851 -47.618693 -345.70013 -388.94801 0 130300 -388.94941 -388.94941 -2.9900618 -5.9980895 11.486774 -14.45887 -388.94941 0 130400 -388.94942 -388.94942 0.62050463 1.9004702 -0.76796092 0.72900463 -388.94942 0 130500 -388.94942 -388.94942 0.045418824 0.015186944 -0.15041581 0.27148534 -388.94942 0 130600 -388.94943 -388.94943 -0.43141476 -0.62789015 -0.26485579 -0.40149833 -388.94943 0 130700 -388.94943 -388.94943 -0.00019998504 -0.0066159158 -0.0030554617 0.0090714223 -388.94943 0 130800 -388.94943 -388.94943 -4.5248258e-06 -6.2380847e-05 -3.5731434e-06 5.2379513e-05 -388.94943 0 130900 -388.94943 -388.94943 -7.7325492e-08 -1.4482786e-06 4.3449387e-07 7.8180828e-07 -388.94943 0 131000 -388.94943 -388.94943 -5.247337e-09 2.982913e-08 -3.7483771e-08 -8.0873706e-09 -388.94943 0 131100 -388.94943 -388.94943 1.5614891e-09 2.2930374e-09 2.7411235e-10 2.1173175e-09 -388.94943 0 131140 -388.94943 -388.94943 -5.9683194e-09 -1.1692687e-08 -9.9939371e-10 -5.2128778e-09 -388.94943 0 Loop time of 0.70801 on 1 procs for 927 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948010252 -388.949425022 -388.949425022 Force two-norm initial, final = 0.453808 1.58157e-11 Force max component initial, final = 0.419134 1.41727e-11 Final line search alpha, max atom move = 1 1.41727e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59032 | 0.59032 | 0.59032 | 0.0 | 83.38 Neigh | 0.024889 | 0.024889 | 0.024889 | 0.0 | 3.52 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.19 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.13 Other | | 0.06909 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 131140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131140 -388.987 -388.987 -175.79423 -37.385247 -56.990967 -433.00648 -388.987 0 131200 -388.98912 -388.98912 -37.89689 -46.874357 -16.867094 -49.949218 -388.98912 0 131300 -388.98919 -388.98919 -2.1138254 -0.25482313 -3.6238221 -2.4628308 -388.98919 0 131400 -388.98919 -388.98919 -0.27139461 -0.66500163 -0.12178257 -0.027399619 -388.98919 0 131500 -388.98919 -388.98919 0.00062995938 0.088587351 0.32763457 -0.41433204 -388.98919 0 131600 -388.98919 -388.98919 -0.0087757707 -0.035611232 0.0074748739 0.0018090463 -388.98919 0 131700 -388.98919 -388.98919 -1.0740488e-05 -0.00025461471 -7.9757691e-05 0.00030215094 -388.98919 0 131800 -388.98919 -388.98919 -3.1419896e-07 -6.0520046e-07 2.7665783e-06 -3.1039748e-06 -388.98919 0 131876 -388.98919 -388.98919 -3.1402954e-08 -6.0317915e-08 -1.1852191e-08 -2.2038756e-08 -388.98919 0 Loop time of 0.54555 on 1 procs for 736 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 = -388.987002845 -388.989190545 -388.989190545 Force two-norm initial, final = 0.554597 7.96247e-11 Force max component initial, final = 0.52482 7.30833e-11 Final line search alpha, max atom move = 1 7.30833e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44608 | 0.44608 | 0.44608 | 0.0 | 81.77 Neigh | 0.029977 | 0.029977 | 0.029977 | 0.0 | 5.49 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 3.27 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.12 Other | | 0.05086 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 131876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131876 -389.03762 -389.03762 -172.11081 36.133028 -59.207306 -493.25815 -389.03762 0 131900 -389.0402 -389.0402 -60.456774 -89.182315 -51.502931 -40.685077 -389.0402 0 132000 -389.04051 -389.04051 0.97678091 12.609414 -9.4543627 -0.22470878 -389.04051 0 132100 -389.04051 -389.04051 -0.6916792 -0.6671739 -0.50983187 -0.89803182 -389.04051 0 132200 -389.04051 -389.04051 -0.97429602 -1.251155 -0.38904116 -1.2826919 -389.04051 0 132300 -389.04052 -389.04052 0.065400454 0.14932859 0.0070433759 0.039829399 -389.04052 0 132400 -389.04052 -389.04052 0.00032662079 0.0028740228 -0.002006767 0.0001126066 -389.04052 0 132500 -389.04052 -389.04052 7.9056698e-06 3.9410304e-06 1.4486712e-05 5.2892673e-06 -389.04052 0 132538 -389.04052 -389.04052 5.5811177e-06 8.6011714e-07 1.0878415e-05 5.0048213e-06 -389.04052 0 Loop time of 0.518575 on 1 procs for 662 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037615205 -389.040516464 -389.040516464 Force two-norm initial, final = 0.632652 1.45681e-08 Force max component initial, final = 0.597639 1.31768e-08 Final line search alpha, max atom move = 1 1.31768e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41959 | 0.41959 | 0.41959 | 0.0 | 80.91 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 6.44 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 3.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.04801 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 88 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 : 132538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132538 -389.09702 -389.09702 -164.9529 107.56094 -48.567826 -553.85183 -389.09702 0 132600 -389.10065 -389.10065 -5.4028551 1.472856 -18.273238 0.59181705 -389.10065 0 132700 -389.10072 -389.10072 -0.49083076 4.7156001 -1.0298249 -5.1582675 -389.10072 0 132800 -389.10072 -389.10072 0.0107994 -2.2823469 1.4345995 0.8801456 -389.10072 0 132900 -389.10072 -389.10072 -0.48884915 -0.22260278 -0.42249837 -0.8214463 -389.10072 0 133000 -389.10072 -389.10072 0.022349618 -0.043812491 -0.041646122 0.15250747 -389.10072 0 133100 -389.10072 -389.10072 0.025987024 0.045463262 0.032058801 0.00043900816 -389.10072 0 133200 -389.10072 -389.10072 -0.0033545522 0.00096236139 0.030511112 -0.04153713 -389.10072 0 133300 -389.10072 -389.10072 0.014948859 0.012972075 0.011011626 0.020862875 -389.10072 0 133400 -389.10072 -389.10072 -1.9743828e-07 1.5799121e-06 -9.1626672e-07 -1.2559602e-06 -389.10072 0 133500 -389.10072 -389.10072 -2.1681546e-09 -1.2264975e-07 5.4324732e-08 6.1820557e-08 -389.10072 0 133536 -389.10072 -389.10072 7.5837466e-09 4.795202e-11 4.2458105e-08 -1.9754817e-08 -389.10072 0 Loop time of 0.721312 on 1 procs for 998 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 = -389.097015282 -389.100719135 -389.100719135 Force two-norm initial, final = 0.719556 7.45731e-11 Force max component initial, final = 0.670824 5.14117e-11 Final line search alpha, max atom move = 1 5.14117e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60055 | 0.60055 | 0.60055 | 0.0 | 83.26 Neigh | 0.029581 | 0.029581 | 0.029581 | 0.0 | 4.10 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 3.11 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.13 Other | | 0.06762 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 133536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133536 -389.16272 -389.16272 -182.85747 141.19119 -29.589173 -660.17443 -389.16272 0 133600 -389.16753 -389.16753 2.402298 7.9978416 18.409871 -19.200818 -389.16753 0 133700 -389.16771 -389.16771 -19.499378 -22.520386 -14.601898 -21.375851 -389.16771 0 133800 -389.16773 -389.16773 -1.7027274 -0.45658854 0.84225273 -5.4938465 -389.16773 0 133900 -389.16773 -389.16773 -0.037350447 0.025720941 -0.1449287 0.0071564136 -389.16773 0 134000 -389.16773 -389.16773 -0.079478335 -0.10674246 -0.048035266 -0.083657284 -389.16773 0 134100 -389.16773 -389.16773 -0.018047421 -0.010940462 -0.029179532 -0.014022269 -389.16773 0 134200 -389.16773 -389.16773 -0.0003129688 -0.00060335311 -0.00039103994 5.5486647e-05 -389.16773 0 134300 -389.16773 -389.16773 0.00013137239 -0.00011831868 0.00047472544 3.7710422e-05 -389.16773 0 134400 -389.16773 -389.16773 -3.082232e-08 -3.6229558e-08 -2.4815211e-08 -3.1422191e-08 -389.16773 0 134491 -389.16773 -389.16773 2.3640216e-09 5.4429947e-09 2.3877177e-09 -7.3864775e-10 -389.16773 0 Loop time of 0.758629 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16272169 -389.167727187 -389.167727187 Force two-norm initial, final = 0.854618 1.00661e-11 Force max component initial, final = 0.799328 6.58688e-12 Final line search alpha, max atom move = 1 6.58688e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61241 | 0.61241 | 0.61241 | 0.0 | 80.73 Neigh | 0.051077 | 0.051077 | 0.051077 | 0.0 | 6.73 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 3.17 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.12 Other | | 0.07005 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 134491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134491 -389.23483 -389.23483 -251.91898 104.37997 -16.457668 -843.67923 -389.23483 0 134500 -389.23951 -389.23951 -311.67368 -411.86827 -334.63179 -188.52098 -389.23951 0 134600 -389.24223 -389.24223 7.3626542 22.20445 11.238054 -11.354542 -389.24223 0 134700 -389.24228 -389.24228 -0.45350937 1.73375 -2.3906499 -0.70362822 -389.24228 0 134800 -389.24228 -389.24228 1.2431967 2.1718498 2.1508185 -0.59307812 -389.24228 0 134900 -389.24229 -389.24229 0.091608102 -0.45477545 0.015193713 0.71440604 -389.24229 0 135000 -389.24229 -389.24229 0.017094289 0.078964639 -0.33935261 0.31167084 -389.24229 0 135100 -389.24229 -389.24229 0.23654096 0.32904032 0.066183099 0.31439945 -389.24229 0 135200 -389.24229 -389.24229 -0.016913057 -0.13577232 0.081698149 0.0033350016 -389.24229 0 135252 -389.24229 -389.24229 -0.048868315 -0.059345621 -0.037489767 -0.049769558 -389.24229 0 Loop time of 0.614195 on 1 procs for 761 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234827932 -389.242285485 -389.242285485 Force two-norm initial, final = 1.06763 0.000129437 Force max component initial, final = 1.02111 7.1779e-05 Final line search alpha, max atom move = 1 7.1779e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49238 | 0.49238 | 0.49238 | 0.0 | 80.17 Neigh | 0.042552 | 0.042552 | 0.042552 | 0.0 | 6.93 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 3.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Other | | 0.05707 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 120 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 : 135252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135252 -389.31781 -389.31781 -356.6709 11.447282 -19.831606 -1061.6284 -389.31781 0 135300 -389.32757 -389.32757 11.240088 84.998014 37.333049 -88.6108 -389.32757 0 135400 -389.32876 -389.32876 -7.0580308 -6.8828606 -4.6408753 -9.6503563 -389.32876 0 135500 -389.32879 -389.32879 -0.77896766 2.605312 -3.5447184 -1.3974966 -389.32879 0 135600 -389.32879 -389.32879 -0.28818427 6.9821072 -6.9329689 -0.91369117 -389.32879 0 135700 -389.32879 -389.32879 -0.013521987 -0.0037496863 -0.013724887 -0.023091389 -389.32879 0 135761 -389.32879 -389.32879 0.033194425 0.06068416 0.020247086 0.01865203 -389.32879 0 Loop time of 0.410427 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317809414 -389.328793993 -389.328793993 Force two-norm initial, final = 1.32619 8.06965e-05 Force max component initial, final = 1.2842 7.33465e-05 Final line search alpha, max atom move = 1 7.33465e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30769 | 0.30769 | 0.30769 | 0.0 | 74.97 Neigh | 0.05229 | 0.05229 | 0.05229 | 0.0 | 12.74 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 3.59 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.30 Other | | 0.03439 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 148 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 : 135761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135761 -389.41706 -389.41706 -439.89601 -81.011413 -31.944184 -1206.7324 -389.41706 0 135800 -389.42964 -389.42964 -100.76608 -184.19716 -43.233933 -74.867134 -389.42964 0 135900 -389.4306 -389.4306 -6.8529307 -10.258587 -2.788604 -7.5116016 -389.4306 0 136000 -389.43064 -389.43064 0.2298955 -0.24584465 3.0335928 -2.0980617 -389.43064 0 136100 -389.43064 -389.43064 -0.94703292 -1.2909074 -0.62240764 -0.92778372 -389.43064 0 136200 -389.43064 -389.43064 -0.20750757 -0.17209785 -0.77344981 0.32302496 -389.43064 0 136300 -389.43064 -389.43064 0.058255741 0.068861728 0.039761612 0.066143883 -389.43064 0 136400 -389.43064 -389.43064 -0.026101459 -0.041160105 0.073033803 -0.11017807 -389.43064 0 136500 -389.43064 -389.43064 -0.0075498571 0.0032415196 0.014343582 -0.040234673 -389.43064 0 136600 -389.43064 -389.43064 -1.7766589e-06 -6.7352911e-05 4.764302e-05 1.4379914e-05 -389.43064 0 136700 -389.43064 -389.43064 1.2290938e-08 2.5321181e-07 1.414818e-07 -3.5782079e-07 -389.43064 0 136741 -389.43064 -389.43064 -1.3873333e-07 -4.5203291e-08 -2.5413707e-07 -1.1685964e-07 -389.43064 0 Loop time of 0.736677 on 1 procs for 980 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 = -389.417056752 -389.430641403 -389.430641403 Force two-norm initial, final = 1.50876 3.42742e-10 Force max component initial, final = 1.45866 3.06961e-10 Final line search alpha, max atom move = 1 3.06961e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60641 | 0.60641 | 0.60641 | 0.0 | 82.32 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 5.08 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 3.18 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.06838 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 110 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 : 136741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136741 -389.53115 -389.53115 -472.21194 -149.02191 -32.575497 -1235.0384 -389.53115 0 136800 -389.54412 -389.54412 6.8757882 45.600472 -39.466606 14.493499 -389.54412 0 136900 -389.54499 -389.54499 -2.5430019 43.528877 -15.160295 -35.997588 -389.54499 0 137000 -389.54504 -389.54504 1.1707933 -0.43219978 4.9800526 -1.0354729 -389.54504 0 137100 -389.54504 -389.54504 -0.27148786 1.7172326 -2.5684381 0.036741907 -389.54504 0 137200 -389.54504 -389.54504 -0.15777409 -0.18418298 0.29736761 -0.58650692 -389.54504 0 137300 -389.54504 -389.54504 -0.20389337 -0.097263174 -0.2495383 -0.26487863 -389.54504 0 137400 -389.54504 -389.54504 0.029897654 0.11965292 -0.075633996 0.045674041 -389.54504 0 137500 -389.54504 -389.54504 0.0018970196 0.078230865 -0.064382961 -0.0081568455 -389.54504 0 137600 -389.54504 -389.54504 8.8889853e-05 0.00097739637 1.1165834e-06 -0.0007118434 -389.54504 0 137700 -389.54504 -389.54504 4.5313094e-06 5.8196213e-06 4.2791121e-06 3.4951948e-06 -389.54504 0 137800 -389.54504 -389.54504 2.8158412e-08 4.101999e-08 2.2008596e-08 2.1446651e-08 -389.54504 0 137843 -389.54504 -389.54504 2.8516949e-09 -2.9858979e-10 3.3742919e-09 5.4793827e-09 -389.54504 0 Loop time of 0.879805 on 1 procs for 1102 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 = -389.531151755 -389.545041445 -389.545041445 Force two-norm initial, final = 1.55329 9.77344e-12 Force max component initial, final = 1.49164 6.61775e-12 Final line search alpha, max atom move = 1 6.61775e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 80.56 Neigh | 0.058635 | 0.058635 | 0.058635 | 0.0 | 6.66 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 3.30 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.13 Other | | 0.08203 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 169 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137843 -389.65032 -389.65032 -442.48997 -182.86241 7.7090872 -1152.3166 -389.65032 0 137900 -389.66149 -389.66149 -37.80412 -97.829457 -56.968708 41.385803 -389.66149 0 138000 -389.66213 -389.66213 -3.6552744 -7.6585744 5.2401846 -8.5474334 -389.66213 0 138100 -389.66214 -389.66214 12.178832 28.322956 5.6500708 2.5634704 -389.66214 0 138200 -389.66214 -389.66214 -0.020058562 0.044642117 0.0170709 -0.1218887 -389.66214 0 138300 -389.66214 -389.66214 -0.0042034593 -0.0088564795 -0.0013526299 -0.0024012684 -389.66214 0 138400 -389.66214 -389.66214 4.3366776e-05 0.00010922844 -3.0808975e-05 5.1680863e-05 -389.66214 0 138466 -389.66214 -389.66214 -1.4892593e-06 -9.9594607e-06 -2.3134594e-06 7.8051422e-06 -389.66214 0 Loop time of 0.50289 on 1 procs for 623 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 = -389.650321695 -389.66214141 -389.66214141 Force two-norm initial, final = 1.45842 4.22098e-08 Force max component initial, final = 1.39063 1.20108e-08 Final line search alpha, max atom move = 1 1.20108e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39121 | 0.39121 | 0.39121 | 0.0 | 77.79 Neigh | 0.048006 | 0.048006 | 0.048006 | 0.0 | 9.55 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 3.42 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.13 Other | | 0.04571 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 134 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 : 138466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138466 -389.75904 -389.75904 -362.04407 -208.50553 84.366969 -961.99366 -389.75904 0 138500 -389.76644 -389.76644 25.246952 -71.526782 82.34544 64.922197 -389.76644 0 138600 -389.7671 -389.7671 -5.0361626 1.4279757 -17.361657 0.82519336 -389.7671 0 138700 -389.76711 -389.76711 0.63888781 0.50070801 1.8783592 -0.46240376 -389.76711 0 138800 -389.76711 -389.76711 -0.06317076 -0.22461292 -0.10394149 0.13904213 -389.76711 0 138900 -389.76711 -389.76711 0.0033742559 0.023041979 -0.023866365 0.010947154 -389.76711 0 139000 -389.76711 -389.76711 0.0012635079 -0.0022983785 -0.016007542 0.022096444 -389.76711 0 139002 -389.76711 -389.76711 0.00075884088 0.00082098228 0.0009098538 0.00054568656 -389.76711 0 Loop time of 0.435802 on 1 procs for 536 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 = -389.759039086 -389.767110962 -389.767110962 Force two-norm initial, final = 1.23575 3.45797e-06 Force max component initial, final = 1.16018 1.0967e-06 Final line search alpha, max atom move = 1 1.0967e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33722 | 0.33722 | 0.33722 | 0.0 | 77.38 Neigh | 0.044842 | 0.044842 | 0.044842 | 0.0 | 10.29 Comm | 0.014742 | 0.014742 | 0.014742 | 0.0 | 3.38 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.03837 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 120 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 : 139002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139002 -389.84126 -389.84126 -260.39782 -251.76673 168.03071 -697.45743 -389.84126 0 139100 -389.84535 -389.84535 26.798742 8.8471277 47.93066 23.61844 -389.84535 0 139200 -389.84537 -389.84537 1.0744394 0.10587678 1.8669285 1.2505129 -389.84537 0 139300 -389.84537 -389.84537 0.74057851 2.1509656 0.11466098 -0.043891019 -389.84537 0 139400 -389.84537 -389.84537 0.02885786 0.037796889 -0.026610814 0.075387504 -389.84537 0 139500 -389.84537 -389.84537 0.023126201 0.034508814 0.038644821 -0.003775031 -389.84537 0 139600 -389.84537 -389.84537 0.01331554 0.085495295 0.0051043137 -0.05065299 -389.84537 0 139700 -389.84537 -389.84537 0.006578794 0.031880197 0.019946576 -0.032090391 -389.84537 0 139800 -389.84537 -389.84537 -7.4842953e-06 3.6723739e-05 -5.6703825e-05 -2.4727996e-06 -389.84537 0 139900 -389.84537 -389.84537 -1.0032432e-07 -1.1112756e-06 7.5885484e-07 5.1447849e-08 -389.84537 0 140000 -389.84537 -389.84537 2.2408655e-09 -7.9134779e-09 2.3317822e-09 1.2304292e-08 -389.84537 0 140027 -389.84537 -389.84537 2.2137639e-08 3.4523553e-08 2.3851233e-08 8.0381316e-09 -389.84537 0 Loop time of 0.763771 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.841260232 -389.845371098 -389.845371098 Force two-norm initial, final = 0.947529 5.34227e-11 Force max component initial, final = 0.840739 4.16062e-11 Final line search alpha, max atom move = 1 4.16062e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63206 | 0.63206 | 0.63206 | 0.0 | 82.76 Neigh | 0.034344 | 0.034344 | 0.034344 | 0.0 | 4.50 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 3.17 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.12 Other | | 0.07202 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 90 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 : 140027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140027 -389.88627 -389.88627 -150.59614 -302.98547 241.25707 -390.06003 -389.88627 0 140100 -389.88745 -389.88745 1.0844526 -2.8209861 9.80649 -3.7321462 -389.88745 0 140200 -389.8875 -389.8875 -0.6038433 -0.20072308 -5.1590641 3.5482573 -389.8875 0 140300 -389.8875 -389.8875 1.5599623 1.6665418 2.8631887 0.15015647 -389.8875 0 140400 -389.88751 -389.88751 -0.032112961 0.00079634214 -0.01463247 -0.082502756 -389.88751 0 140500 -389.88751 -389.88751 -0.026126454 0.021720184 -0.014270651 -0.085828896 -389.88751 0 140600 -389.88751 -389.88751 -0.020619232 -0.074321137 0.040801332 -0.028337891 -389.88751 0 140700 -389.88751 -389.88751 -0.0010828046 -0.00035528856 0.00055082843 -0.0034439537 -389.88751 0 140800 -389.88751 -389.88751 -0.00031452214 -0.0003916094 -0.00043611035 -0.00011584667 -389.88751 0 140900 -389.88751 -389.88751 -5.4294758e-08 -4.0945595e-08 -7.1621558e-08 -5.031712e-08 -389.88751 0 140956 -389.88751 -389.88751 -2.082897e-08 -1.3250761e-08 -2.9219699e-08 -2.001645e-08 -389.88751 0 Loop time of 0.719596 on 1 procs for 929 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.886272146 -389.887505284 -389.887505284 Force two-norm initial, final = 0.675058 4.88177e-11 Force max component initial, final = 0.470045 3.51984e-11 Final line search alpha, max atom move = 1 3.51984e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58245 | 0.58245 | 0.58245 | 0.0 | 80.94 Neigh | 0.045876 | 0.045876 | 0.045876 | 0.0 | 6.38 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 3.23 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.13 Other | | 0.06691 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 128 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 : 140956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140956 -389.89189 -389.89189 -39.765464 -335.58116 292.15664 -75.871872 -389.89189 0 141000 -389.892 -389.892 -3.2653437 -6.0941494 -1.7764141 -1.9254676 -389.892 0 141100 -389.892 -389.892 0.70400078 -0.63080291 2.629961 0.11284425 -389.892 0 141200 -389.892 -389.892 -0.32718638 -0.70186304 0.47755663 -0.75725273 -389.892 0 141300 -389.892 -389.892 0.24855991 0.48057116 0.1700679 0.095040677 -389.892 0 141400 -389.892 -389.892 -0.00083531148 -0.0039423183 -0.003230084 0.0046664678 -389.892 0 141500 -389.892 -389.892 1.5113344e-06 -0.000199612 0.00010486407 9.9281935e-05 -389.892 0 141600 -389.892 -389.892 -4.3538639e-08 -3.5399207e-07 -2.1598893e-07 4.3936508e-07 -389.892 0 141659 -389.892 -389.892 -4.6488761e-09 5.1296834e-10 2.7001847e-09 -1.7159781e-08 -389.892 0 Loop time of 0.522408 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.891890502 -389.892004925 -389.892004925 Force two-norm initial, final = 0.544064 3.162e-11 Force max component initial, final = 0.404328 2.0675e-11 Final line search alpha, max atom move = 1 2.0675e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4462 | 0.4462 | 0.4462 | 0.0 | 85.41 Neigh | 0.007426 | 0.007426 | 0.007426 | 0.0 | 1.42 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 3.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.05223 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 141659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141659 -389.8544 -389.8544 125.04229 25.118392 12.97069 337.03778 -389.8544 0 141700 -389.85523 -389.85523 -0.096761008 0.69776656 -11.191222 10.203173 -389.85523 0 141800 -389.85528 -389.85528 0.29120765 0.3495556 4.8110783 -4.287011 -389.85528 0 141900 -389.85528 -389.85528 0.060203747 0.079173004 -0.081995932 0.18343417 -389.85528 0 142000 -389.85528 -389.85528 -0.0073779384 0.050122772 -0.12342974 0.051173158 -389.85528 0 142100 -389.85528 -389.85528 0.0065977516 -0.027410855 0.056303838 -0.0090997275 -389.85528 0 142200 -389.85528 -389.85528 0.00016773482 0.00026003836 0.00010717646 0.00013598965 -389.85528 0 142300 -389.85528 -389.85528 9.0148676e-06 7.1097201e-06 6.8308951e-06 1.3103987e-05 -389.85528 0 142400 -389.85528 -389.85528 -1.7719415e-08 3.7338307e-08 -5.1641188e-08 -3.8855363e-08 -389.85528 0 142401 -389.85528 -389.85528 1.4334518e-09 -5.551769e-10 -2.2007255e-09 7.0562577e-09 -389.85528 0 Loop time of 0.536629 on 1 procs for 742 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 = -389.854396851 -389.855279342 -389.855279342 Force two-norm initial, final = 0.423999 1.85694e-11 Force max component initial, final = 0.406066 8.50114e-12 Final line search alpha, max atom move = 1 8.50114e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44695 | 0.44695 | 0.44695 | 0.0 | 83.29 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 3.98 Comm | 0.016874 | 0.016874 | 0.016874 | 0.0 | 3.14 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05067 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 142401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142401 -389.8207 -389.8207 78.403462 -308.43397 282.27925 261.36511 -389.8207 0 142500 -389.82143 -389.82143 1.2387205 2.6288638 0.24184025 0.84545753 -389.82143 0 142600 -389.82144 -389.82144 -0.04204033 0.01453893 -0.106982 -0.033677921 -389.82144 0 142700 -389.82144 -389.82144 0.018841371 -0.041543486 0.0091440923 0.088923508 -389.82144 0 142800 -389.82144 -389.82144 0.00074265999 0.00084288698 0.00067075852 0.00071433447 -389.82144 0 142900 -389.82144 -389.82144 -3.9293839e-06 -1.1055604e-05 2.6295496e-07 -9.9550288e-07 -389.82144 0 142999 -389.82144 -389.82144 2.2223784e-09 -4.4544221e-09 4.0988958e-09 7.0226616e-09 -389.82144 0 Loop time of 0.451 on 1 procs for 598 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 = -389.820704558 -389.821436149 -389.821436149 Force two-norm initial, final = 0.603483 1.96335e-11 Force max component initial, final = 0.371655 8.46174e-12 Final line search alpha, max atom move = 1 8.46174e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37106 | 0.37106 | 0.37106 | 0.0 | 82.28 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 4.65 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 3.15 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.04409 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 142999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142999 -389.76812 -389.76812 170.46538 -244.18171 280.79334 474.78451 -389.76812 0 143000 -389.76825 -389.76825 -128.74113 -179.11067 -80.675528 -126.43718 -389.76825 0 143100 -389.76999 -389.76999 -2.0814112 -1.258399 -5.6939687 0.7081341 -389.76999 0 143200 -389.77 -389.77 -0.43723757 -2.0086927 -0.05563437 0.75261431 -389.77 0 143300 -389.77 -389.77 -0.53828713 -1.596507 -0.98542361 0.96706922 -389.77 0 143400 -389.77 -389.77 -0.13919686 -0.1430385 -0.091284766 -0.18326731 -389.77 0 143500 -389.77 -389.77 0.016157906 0.015541681 0.017106079 0.015825958 -389.77 0 143600 -389.77 -389.77 0.00018713377 0.00021864365 0.00021323965 0.00012951802 -389.77 0 143700 -389.77 -389.77 1.7622162e-05 2.487781e-05 6.7704634e-06 2.1218213e-05 -389.77 0 143800 -389.77 -389.77 -4.8358832e-09 1.5527509e-07 -1.7128852e-07 1.5057792e-09 -389.77 0 143892 -389.77 -389.77 -3.6201847e-09 6.6333597e-09 -5.4964609e-09 -1.1997453e-08 -389.77 0 Loop time of 0.655739 on 1 procs for 893 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.768120664 -389.769998144 -389.769998144 Force two-norm initial, final = 0.746476 1.87866e-11 Force max component initial, final = 0.572157 1.44574e-11 Final line search alpha, max atom move = 1 1.44574e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54963 | 0.54963 | 0.54963 | 0.0 | 83.82 Neigh | 0.022289 | 0.022289 | 0.022289 | 0.0 | 3.40 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.05 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.13 Other | | 0.06282 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 143892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143892 -389.71043 -389.71043 235.81914 -145.53255 262.29947 590.6905 -389.71043 0 143900 -389.71219 -389.71219 46.642608 96.289029 -17.80432 61.443116 -389.71219 0 144000 -389.7131 -389.7131 -0.33686996 -3.7853353 0.56991337 2.204812 -389.7131 0 144100 -389.7131 -389.7131 -0.6371932 0.14275156 -2.014992 -0.039339146 -389.7131 0 144200 -389.71311 -389.71311 0.017198118 0.98203037 0.23362187 -1.1640579 -389.71311 0 144300 -389.71311 -389.71311 0.72608291 0.71530105 0.72101154 0.74193615 -389.71311 0 144400 -389.71311 -389.71311 0.0018340099 0.00088886061 -0.001860623 0.0064737922 -389.71311 0 144500 -389.71311 -389.71311 0.00017256017 -0.001700812 -7.7607038e-05 0.0022960995 -389.71311 0 144600 -389.71311 -389.71311 -4.9484877e-05 -0.00022212988 -0.00011479055 0.0001884658 -389.71311 0 144700 -389.71311 -389.71311 6.8433427e-07 1.2522696e-06 1.3593125e-06 -5.5857925e-07 -389.71311 0 144736 -389.71311 -389.71311 3.2144123e-10 1.8958561e-09 2.5022228e-09 -3.4337552e-09 -389.71311 0 Loop time of 0.65589 on 1 procs for 844 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 = -389.710434673 -389.713105225 -389.713105225 Force two-norm initial, final = 0.823022 2.09241e-11 Force max component initial, final = 0.711981 6.05341e-12 Final line search alpha, max atom move = 1 6.05341e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53591 | 0.53591 | 0.53591 | 0.0 | 81.71 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 5.27 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.22 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.12 Other | | 0.0633 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 144736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144736 -389.65801 -389.65801 270.27833 -29.705076 233.0982 607.44186 -389.65801 0 144800 -389.66072 -389.66072 -1.5439668 -7.3028034 3.906038 -1.235135 -389.66072 0 144900 -389.66077 -389.66077 -0.42909925 0.13099255 -2.4424489 1.0241587 -389.66077 0 145000 -389.66077 -389.66077 0.18093277 1.0002872 -0.047257037 -0.41023181 -389.66077 0 145100 -389.66077 -389.66077 -0.0031080545 0.026739596 0.026432087 -0.062495846 -389.66077 0 145200 -389.66077 -389.66077 -0.00038709925 -0.001193503 -1.6457432e-05 4.8662651e-05 -389.66077 0 145300 -389.66077 -389.66077 -5.3248025e-06 -8.5298447e-06 -1.2760467e-05 5.3159044e-06 -389.66077 0 145400 -389.66077 -389.66077 -2.3761877e-07 4.711979e-07 -9.6591933e-07 -2.181349e-07 -389.66077 0 145463 -389.66077 -389.66077 4.6844914e-08 4.2301138e-08 4.297414e-08 5.5259466e-08 -389.66077 0 Loop time of 0.528574 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.658007246 -389.660771672 -389.660771672 Force two-norm initial, final = 0.810246 1.33832e-10 Force max component initial, final = 0.732387 6.66277e-11 Final line search alpha, max atom move = 1 6.66277e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44364 | 0.44364 | 0.44364 | 0.0 | 83.93 Neigh | 0.016451 | 0.016451 | 0.016451 | 0.0 | 3.11 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.13 Other | | 0.05098 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 145463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145463 -389.61779 -389.61779 279.00505 78.109057 194.83268 564.0734 -389.61779 0 145500 -389.61992 -389.61992 -7.8308142 -10.410874 -4.8118718 -8.2696965 -389.61992 0 145600 -389.62014 -389.62014 -0.62793102 -0.70269372 0.16432253 -1.3454219 -389.62014 0 145700 -389.62014 -389.62014 0.076743914 -0.12668644 0.55406311 -0.19714493 -389.62014 0 145800 -389.62014 -389.62014 0.07435793 -0.070248931 0.076612078 0.21671064 -389.62014 0 145900 -389.62014 -389.62014 0.033376094 0.076574024 0.009184832 0.014369425 -389.62014 0 146000 -389.62014 -389.62014 -6.1794021e-05 -0.0093379015 0.0014817293 0.0076707901 -389.62014 0 146100 -389.62014 -389.62014 8.1352339e-05 0.00011205909 0.00016982786 -3.782993e-05 -389.62014 0 146200 -389.62014 -389.62014 -3.9477149e-07 -2.9496642e-05 3.2727208e-05 -4.4148806e-06 -389.62014 0 146300 -389.62014 -389.62014 -4.7101829e-08 1.2063713e-08 -3.3242457e-08 -1.2012674e-07 -389.62014 0 146319 -389.62014 -389.62014 1.9900596e-08 1.2726251e-08 2.374442e-08 2.3231118e-08 -389.62014 0 Loop time of 0.597829 on 1 procs for 856 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 = -389.617788 -389.620136268 -389.620136268 Force two-norm initial, final = 0.747625 7.72747e-11 Force max component initial, final = 0.680331 2.86482e-11 Final line search alpha, max atom move = 1 2.86482e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50344 | 0.50344 | 0.50344 | 0.0 | 84.21 Neigh | 0.019712 | 0.019712 | 0.019712 | 0.0 | 3.30 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 3.06 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.05551 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 146319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146319 -389.59279 -389.59279 241.70573 111.2663 144.31468 469.5362 -389.59279 0 146400 -389.59433 -389.59433 -19.87419 -21.16694 -21.331246 -17.124383 -389.59433 0 146500 -389.59435 -389.59435 0.68617125 0.71374402 0.061433939 1.2833358 -389.59435 0 146600 -389.59435 -389.59435 -0.33291955 -0.35896703 -0.48925132 -0.15054029 -389.59435 0 146700 -389.59435 -389.59435 -0.15905505 -0.17148735 -0.077697305 -0.22798051 -389.59435 0 146800 -389.59435 -389.59435 -0.0003608415 3.1234911e-05 -6.0594151e-05 -0.0010531653 -389.59435 0 146900 -389.59435 -389.59435 -4.7041017e-07 1.1795734e-06 2.8272723e-06 -5.4180761e-06 -389.59435 0 147000 -389.59435 -389.59435 -4.0800719e-08 -4.015175e-08 -3.2699658e-08 -4.955075e-08 -389.59435 0 147067 -389.59435 -389.59435 -4.4643426e-09 -1.4729754e-09 -6.0262968e-09 -5.8937556e-09 -389.59435 0 Loop time of 0.548706 on 1 procs for 748 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 = -389.592791883 -389.594353347 -389.594353347 Force two-norm initial, final = 0.623562 1.28275e-11 Force max component initial, final = 0.566512 7.27329e-12 Final line search alpha, max atom move = 1 7.27329e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45682 | 0.45682 | 0.45682 | 0.0 | 83.25 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 4.06 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.13 Other | | 0.05185 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 147067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147067 -389.58043 -389.58043 162.76034 58.251112 88.098473 341.93144 -389.58043 0 147100 -389.58109 -389.58109 0.083844318 -15.190548 -22.141002 37.583083 -389.58109 0 147200 -389.58116 -389.58116 -3.0935976 -12.182083 -1.5007043 4.4019943 -389.58116 0 147300 -389.58117 -389.58117 0.072077841 0.53069876 -0.69080198 0.37633675 -389.58117 0 147400 -389.58117 -389.58117 0.0031694762 0.0031988592 0.0027046688 0.0036049008 -389.58117 0 147500 -389.58117 -389.58117 4.5547328e-06 -1.7678735e-05 -9.6169872e-05 0.00012751281 -389.58117 0 147573 -389.58117 -389.58117 -3.6160992e-07 -1.4456819e-06 1.329119e-06 -9.6826694e-07 -389.58117 0 Loop time of 0.411086 on 1 procs for 506 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580426013 -389.581165428 -389.581165428 Force two-norm initial, final = 0.44107 2.65622e-09 Force max component initial, final = 0.412682 1.74513e-09 Final line search alpha, max atom move = 1 1.74513e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33419 | 0.33419 | 0.33419 | 0.0 | 81.29 Neigh | 0.024707 | 0.024707 | 0.024707 | 0.0 | 6.01 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 3.20 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03846 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 147573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147573 -389.57492 -389.57492 92.937707 14.13613 43.308203 221.36879 -389.57492 0 147600 -389.57512 -389.57512 -4.8820825 9.1818907 -23.117184 -0.71095431 -389.57512 0 147700 -389.57516 -389.57516 -1.5828038 -1.6314121 -1.6905833 -1.4264159 -389.57516 0 147800 -389.57516 -389.57516 -0.0024347837 -0.038566028 -0.034859999 0.066121676 -389.57516 0 147900 -389.57516 -389.57516 0.025052442 0.078270932 0.070234534 -0.07334814 -389.57516 0 148000 -389.57516 -389.57516 8.8410474e-06 5.5932626e-05 1.6080873e-05 -4.5490357e-05 -389.57516 0 148100 -389.57516 -389.57516 1.7608981e-08 -1.5921173e-08 3.3907766e-07 -2.7032954e-07 -389.57516 0 148118 -389.57516 -389.57516 3.9322282e-09 8.0520596e-09 -1.169728e-08 1.5441905e-08 -389.57516 0 Loop time of 0.426143 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 = -389.574923299 -389.5751641 -389.5751641 Force two-norm initial, final = 0.276072 1.09755e-10 Force max component initial, final = 0.26723 2.26611e-11 Final line search alpha, max atom move = 1 2.26611e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35918 | 0.35918 | 0.35918 | 0.0 | 84.29 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 3.16 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 3.00 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.13 Other | | 0.04007 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 148118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148118 -389.57286 -389.57286 51.831851 21.591339 10.88386 123.02035 -389.57286 0 148200 -389.57291 -389.57291 1.4466625 0.036918349 2.651942 1.6511273 -389.57291 0 148300 -389.57291 -389.57291 -0.70853425 -0.18697314 -1.1163785 -0.82225113 -389.57291 0 148400 -389.57291 -389.57291 0.16907926 0.46067903 0.12513966 -0.078580903 -389.57291 0 148500 -389.57291 -389.57291 0.018960795 0.038712472 0.024994702 -0.0068247892 -389.57291 0 148600 -389.57291 -389.57291 0.00011881581 0.00018473923 0.0002668622 -9.5153994e-05 -389.57291 0 148700 -389.57291 -389.57291 2.6662894e-06 2.9960962e-06 -9.4491232e-06 1.4451895e-05 -389.57291 0 148800 -389.57291 -389.57291 1.1957002e-08 -4.0819546e-08 1.3517139e-07 -5.8480833e-08 -389.57291 0 148900 -389.57291 -389.57291 1.2683937e-08 -7.3824069e-08 3.692167e-08 7.4954208e-08 -389.57291 0 148906 -389.57291 -389.57291 -4.2822219e-10 -1.9913952e-09 -2.0680753e-09 2.7748039e-09 -389.57291 0 Loop time of 0.587046 on 1 procs for 788 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572860271 -389.572910202 -389.572910202 Force two-norm initial, final = 0.152076 1.35812e-11 Force max component initial, final = 0.148525 3.69006e-12 Final line search alpha, max atom move = 1 3.69006e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49761 | 0.49761 | 0.49761 | 0.0 | 84.77 Neigh | 0.016372 | 0.016372 | 0.016372 | 0.0 | 2.79 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 2.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.05464 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 148906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148906 -389.57607 -389.57607 8.7921353 14.905692 -23.106177 34.576891 -389.57607 0 149000 -389.57615 -389.57615 0.10388526 -0.13525414 0.30031559 0.14659431 -389.57615 0 149100 -389.57615 -389.57615 0.00081010422 0.040926446 -0.074483361 0.035987228 -389.57615 0 149200 -389.57615 -389.57615 -0.0031450369 -0.0024417756 0.001501588 -0.008494923 -389.57615 0 149247 -389.57615 -389.57615 0.00030362822 0.00063089033 0.00083899551 -0.00055900117 -389.57615 0 Loop time of 0.245071 on 1 procs for 341 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 = -389.576069405 -389.576149664 -389.576149664 Force two-norm initial, final = 0.0695286 1.50231e-06 Force max component initial, final = 0.0417483 1.01302e-06 Final line search alpha, max atom move = 1 1.01302e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21091 | 0.21091 | 0.21091 | 0.0 | 86.06 Neigh | 0.0038722 | 0.0038722 | 0.0038722 | 0.0 | 1.58 Comm | 0.0071685 | 0.0071685 | 0.0071685 | 0.0 | 2.93 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.14 Other | | 0.02272 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 149247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149247 -389.58908 -389.58908 -48.28325 -32.042795 -65.71634 -47.090615 -389.58908 0 149300 -389.58942 -389.58942 1.266441 1.7781329 2.0895991 -0.068409129 -389.58942 0 149400 -389.58942 -389.58942 -0.014329521 0.02785932 -0.067063866 -0.0037840171 -389.58942 0 149500 -389.58942 -389.58942 -0.011807462 -0.14416581 -0.010641141 0.11938457 -389.58942 0 149573 -389.58942 -389.58942 0.0059001156 -0.025040193 0.031937148 0.010803391 -389.58942 0 Loop time of 0.235583 on 1 procs for 326 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.589076108 -389.5894222 -389.5894222 Force two-norm initial, final = 0.134924 0.00010129 Force max component initial, final = 0.0793462 3.85583e-05 Final line search alpha, max atom move = 1 3.85583e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20019 | 0.20019 | 0.20019 | 0.0 | 84.98 Neigh | 0.0060203 | 0.0060203 | 0.0060203 | 0.0 | 2.56 Comm | 0.0071523 | 0.0071523 | 0.0071523 | 0.0 | 3.04 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.03 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.12 Other | | 0.02185 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 149573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149573 -389.61454 -389.61454 -78.235247 -36.183224 -105.21585 -93.306665 -389.61454 0 149600 -389.61522 -389.61522 -3.6198188 -4.4876271 -5.8307038 -0.54112554 -389.61522 0 149700 -389.61524 -389.61524 0.089046186 0.484839 0.33765691 -0.55535735 -389.61524 0 149800 -389.61524 -389.61524 -0.068681889 -0.22491415 0.10996544 -0.091096958 -389.61524 0 149900 -389.61524 -389.61524 -0.016928078 -0.024541281 -0.022643734 -0.0035992176 -389.61524 0 150000 -389.61524 -389.61524 -4.3631467e-05 5.5595669e-05 -0.00014747643 -3.9013644e-05 -389.61524 0 150049 -389.61524 -389.61524 5.5821281e-06 3.0835132e-06 8.415684e-06 5.2471871e-06 -389.61524 0 Loop time of 0.380153 on 1 procs for 476 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614544051 -389.615239456 -389.615239456 Force two-norm initial, final = 0.210385 1.92187e-08 Force max component initial, final = 0.127027 1.01592e-08 Final line search alpha, max atom move = 1 1.01592e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32341 | 0.32341 | 0.32341 | 0.0 | 85.07 Neigh | 0.0077646 | 0.0077646 | 0.0077646 | 0.0 | 2.04 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 2.99 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.03705 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 150049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150049 -389.6504 -389.6504 -61.177297 42.13745 -131.54274 -94.126601 -389.6504 0 150100 -389.65126 -389.65126 -6.9576518 7.1163704 -10.046797 -17.942529 -389.65126 0 150200 -389.65127 -389.65127 -0.87156958 0.78239135 -0.95902897 -2.4380711 -389.65127 0 150300 -389.65127 -389.65127 -0.78202603 -0.52094406 -1.041658 -0.78347603 -389.65127 0 150400 -389.65127 -389.65127 0.19142846 0.2047054 0.1030952 0.26648479 -389.65127 0 150500 -389.65127 -389.65127 -0.084190813 -0.062710244 -0.080577611 -0.10928458 -389.65127 0 150600 -389.65127 -389.65127 0.015042688 -0.13584433 0.084936818 0.096035579 -389.65127 0 150700 -389.65127 -389.65127 0.0014071764 0.01734957 -0.010539921 -0.00258812 -389.65127 0 150758 -389.65127 -389.65127 0.002148931 0.044841262 -0.052290409 0.01389594 -389.65127 0 Loop time of 0.566144 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 = -389.650395502 -389.651269312 -389.651269312 Force two-norm initial, final = 0.24051 8.50318e-05 Force max component initial, final = 0.15879 6.3118e-05 Final line search alpha, max atom move = 1 6.3118e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47826 | 0.47826 | 0.47826 | 0.0 | 84.48 Neigh | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.85 Comm | 0.01697 | 0.01697 | 0.01697 | 0.0 | 3.00 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05399 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 150758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150758 -389.69077 -389.69077 -32.530439 140.40961 -149.24132 -88.759606 -389.69077 0 150800 -389.69164 -389.69164 0.47452597 -11.428487 9.5799062 3.2721585 -389.69164 0 150900 -389.69165 -389.69165 -0.062840227 -0.52706051 -0.6426341 0.98117392 -389.69165 0 151000 -389.69165 -389.69165 0.41467423 0.16097487 0.56561153 0.51743631 -389.69165 0 151100 -389.69165 -389.69165 0.37742933 0.58806627 0.30182267 0.24239905 -389.69165 0 151200 -389.69165 -389.69165 -0.087392363 -0.12515142 -0.12122801 -0.015797666 -389.69165 0 151300 -389.69165 -389.69165 0.00064265366 -0.0017548283 0.0030519713 0.00063081795 -389.69165 0 151400 -389.69165 -389.69165 5.3261936e-05 -0.000124051 0.00016690177 0.00011693504 -389.69165 0 151500 -389.69165 -389.69165 -1.2435613e-05 -1.754214e-05 -2.8957562e-05 9.1928624e-06 -389.69165 0 151594 -389.69165 -389.69165 1.6811957e-08 2.3891923e-07 6.1489374e-07 -8.0337711e-07 -389.69165 0 Loop time of 0.665063 on 1 procs for 836 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 = -389.690772049 -389.691651964 -389.691651964 Force two-norm initial, final = 0.299335 1.27285e-09 Force max component initial, final = 0.180133 9.69663e-10 Final line search alpha, max atom move = 1 9.69663e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56463 | 0.56463 | 0.56463 | 0.0 | 84.90 Neigh | 0.016595 | 0.016595 | 0.016595 | 0.0 | 2.50 Comm | 0.019602 | 0.019602 | 0.019602 | 0.0 | 2.95 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.06323 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 151594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151594 -389.72863 -389.72863 -24.191491 199.32157 -164.79603 -107.10001 -389.72863 0 151600 -389.72926 -389.72926 -80.953375 -27.478583 -111.43619 -103.94535 -389.72926 0 151700 -389.72939 -389.72939 1.9825874 3.9306346 1.0579015 0.95922614 -389.72939 0 151800 -389.7294 -389.7294 -0.2281942 -0.45797449 0.048614062 -0.27522216 -389.7294 0 151900 -389.7294 -389.7294 0.0048278838 0.0082342098 0.023921335 -0.017671894 -389.7294 0 152000 -389.7294 -389.7294 0.00023502862 0.0054370798 -0.0057852381 0.0010532442 -389.7294 0 152100 -389.7294 -389.7294 8.243028e-08 -1.8260209e-06 1.0144977e-06 1.0588141e-06 -389.7294 0 152200 -389.7294 -389.7294 6.4723057e-09 -2.1276778e-09 1.0168246e-08 1.1376349e-08 -389.7294 0 152228 -389.7294 -389.7294 4.0207044e-09 3.0334143e-09 1.1907354e-08 -2.8786554e-09 -389.7294 0 Loop time of 0.480402 on 1 procs for 634 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.728628657 -389.729396079 -389.729396079 Force two-norm initial, final = 0.357336 1.98958e-11 Force max component initial, final = 0.240559 1.43714e-11 Final line search alpha, max atom move = 1 1.43714e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4 | 0.4 | 0.4 | 0.0 | 83.26 Neigh | 0.021542 | 0.021542 | 0.021542 | 0.0 | 4.48 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 3.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.12 Other | | 0.04352 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 61 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 : 152228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152228 -389.75688 -389.75688 -34.036403 213.18114 -178.79626 -136.49409 -389.75688 0 152300 -389.7574 -389.7574 1.9856031 -0.6842371 -17.124155 23.765202 -389.7574 0 152400 -389.7574 -389.7574 -0.69918076 -0.55718562 -0.9123098 -0.62804686 -389.7574 0 152500 -389.7574 -389.7574 0.049569267 0.048857636 0.044057949 0.055792215 -389.7574 0 152600 -389.7574 -389.7574 0.0047909954 0.0103504 0.014004112 -0.0099815261 -389.7574 0 152700 -389.7574 -389.7574 6.5821108e-07 -0.00018268744 0.00015592346 2.8738614e-05 -389.7574 0 152800 -389.7574 -389.7574 3.0187186e-08 7.0514546e-07 -5.0984864e-07 -1.0473526e-07 -389.7574 0 152859 -389.7574 -389.7574 -7.9303463e-09 -1.4883967e-08 -8.9767695e-09 6.9697174e-11 -389.7574 0 Loop time of 0.47458 on 1 procs for 631 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.756877581 -389.757401268 -389.757401268 Force two-norm initial, final = 0.383991 2.20511e-11 Force max component initial, final = 0.257266 1.79575e-11 Final line search alpha, max atom move = 1 1.79575e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39807 | 0.39807 | 0.39807 | 0.0 | 83.88 Neigh | 0.017123 | 0.017123 | 0.017123 | 0.0 | 3.61 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 3.04 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.0443 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 152859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152859 -389.76835 -389.76835 -40.753776 197.77012 -186.4237 -133.60775 -389.76835 0 152900 -389.76853 -389.76853 0.16268965 -1.6273414 2.1888213 -0.073410981 -389.76853 0 153000 -389.76854 -389.76854 -1.4754589 -0.60468498 -3.0817327 -0.73995909 -389.76854 0 153100 -389.76854 -389.76854 1.264801 0.5690083 1.2202425 2.0051523 -389.76854 0 153200 -389.76854 -389.76854 0.37518032 0.0097677129 0.68347317 0.43230009 -389.76854 0 153300 -389.76854 -389.76854 0.10755725 0.12654238 0.093906143 0.10222323 -389.76854 0 153400 -389.76854 -389.76854 0.0016657223 -0.00078962002 0.0038513449 0.0019354421 -389.76854 0 153500 -389.76854 -389.76854 5.7200432e-05 7.2354285e-05 2.1958908e-05 7.7288104e-05 -389.76854 0 153537 -389.76854 -389.76854 -9.2140294e-05 -0.00018343311 1.2908486e-05 -0.00010589626 -389.76854 0 Loop time of 0.513545 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 = -389.768353554 -389.768541371 -389.768541371 Force two-norm initial, final = 0.367376 2.57053e-07 Force max component initial, final = 0.238647 2.21295e-07 Final line search alpha, max atom move = 1 2.21295e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43757 | 0.43757 | 0.43757 | 0.0 | 85.21 Neigh | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.17 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.04884 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 153537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153537 -389.75609 -389.75609 -21.826091 167.7952 -179.90387 -53.369605 -389.75609 0 153600 -389.75619 -389.75619 0.67861505 -0.019026599 1.0161173 1.0387545 -389.75619 0 153700 -389.75619 -389.75619 0.5472772 0.30304075 0.93706218 0.40172868 -389.75619 0 153800 -389.75619 -389.75619 0.36354491 0.032169849 0.41750908 0.64095579 -389.75619 0 153900 -389.75619 -389.75619 -0.19274469 -1.5402563 -0.72178084 1.6838031 -389.75619 0 154000 -389.75619 -389.75619 0.007968398 0.0040132078 0.011416168 0.0084758182 -389.75619 0 154100 -389.75619 -389.75619 -2.5011325e-05 2.6700258e-05 1.6304268e-05 -0.0001180385 -389.75619 0 154180 -389.75619 -389.75619 9.6741061e-06 3.1665705e-05 1.4098999e-05 -1.6742386e-05 -389.75619 0 Loop time of 0.477289 on 1 procs for 643 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 = -389.756092452 -389.756190574 -389.756190574 Force two-norm initial, final = 0.30649 4.68809e-08 Force max component initial, final = 0.217071 3.8202e-08 Final line search alpha, max atom move = 1 3.8202e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 86.55 Neigh | 0.0031459 | 0.0031459 | 0.0031459 | 0.0 | 0.66 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 2.90 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.13 Other | | 0.04648 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154180 -389.71525 -389.71525 33.802148 132.18595 -152.58024 121.80073 -389.71525 0 154200 -389.71615 -389.71615 -5.8445224 7.0276402 -10.623413 -13.937795 -389.71615 0 154300 -389.71619 -389.71619 0.25840383 2.4573455 1.3324286 -3.0145627 -389.71619 0 154400 -389.71619 -389.71619 -0.024170054 -0.035654966 -0.0088468858 -0.028008311 -389.71619 0 154500 -389.71619 -389.71619 -0.025882207 -0.10019309 0.030810004 -0.008263535 -389.71619 0 154600 -389.71619 -389.71619 -0.0027544351 -0.0035561449 -0.0040162126 -0.00069094773 -389.71619 0 154700 -389.71619 -389.71619 -7.180502e-09 1.1195883e-07 -2.1588796e-07 8.2387621e-08 -389.71619 0 154800 -389.71619 -389.71619 -3.9561706e-08 1.2066833e-08 -1.1701913e-07 -1.3732824e-08 -389.71619 0 154839 -389.71619 -389.71619 1.7533992e-08 2.2424763e-08 1.3573773e-08 1.660344e-08 -389.71619 0 Loop time of 0.512761 on 1 procs for 659 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.715250431 -389.716186101 -389.716186101 Force two-norm initial, final = 0.314987 5.07544e-11 Force max component initial, final = 0.184099 2.70574e-11 Final line search alpha, max atom move = 1 2.70574e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43139 | 0.43139 | 0.43139 | 0.0 | 84.13 Neigh | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.36 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 3.02 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.13 Other | | 0.04787 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 154839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154839 -389.64637 -389.64637 123.85696 101.31275 -104.75948 375.01763 -389.64637 0 154900 -389.64946 -389.64946 -51.293999 9.5575597 -117.45776 -45.981796 -389.64946 0 155000 -389.64952 -389.64952 -0.3768048 -0.89885672 0.27858043 -0.5101381 -389.64952 0 155100 -389.64952 -389.64952 -1.5285921 -2.8073967 -0.056226524 -1.7221532 -389.64952 0 155200 -389.64952 -389.64952 -0.091729216 -0.30078747 -0.015117188 0.040717006 -389.64952 0 155300 -389.64952 -389.64952 -0.017363021 -0.010625946 -0.024701015 -0.016762102 -389.64952 0 155400 -389.64952 -389.64952 -0.0044569309 -0.0044188898 -0.0057751058 -0.003176797 -389.64952 0 155460 -389.64952 -389.64952 -0.00015743217 -0.00019534702 -0.00016920646 -0.00010774302 -389.64952 0 Loop time of 0.524948 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 = -389.646371323 -389.649520919 -389.649520919 Force two-norm initial, final = 0.540261 5.60664e-07 Force max component initial, final = 0.452525 2.35774e-07 Final line search alpha, max atom move = 1 2.35774e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42933 | 0.42933 | 0.42933 | 0.0 | 81.79 Neigh | 0.028507 | 0.028507 | 0.028507 | 0.0 | 5.43 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.04939 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 155460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155460 -389.55717 -389.55717 231.66547 83.979604 -48.556962 659.57376 -389.55717 0 155500 -389.56328 -389.56328 -99.801197 -125.90151 -78.557533 -94.94455 -389.56328 0 155600 -389.56356 -389.56356 -3.0557936 -4.8844254 -0.029292607 -4.2536629 -389.56356 0 155700 -389.56356 -389.56356 -0.68665175 -1.5660632 -1.9571824 1.4632903 -389.56356 0 155800 -389.56357 -389.56357 0.76842433 0.88839741 -0.19563359 1.6125092 -389.56357 0 155900 -389.56357 -389.56357 -0.0063092496 0.20168972 -0.14293777 -0.077679695 -389.56357 0 156000 -389.56357 -389.56357 -0.067902818 -0.13899865 0.10585225 -0.17056206 -389.56357 0 156100 -389.56357 -389.56357 0.10830484 0.2161808 -0.023398988 0.13213271 -389.56357 0 156200 -389.56357 -389.56357 -0.0020214928 -0.010682536 0.0088851267 -0.0042670688 -389.56357 0 156235 -389.56357 -389.56357 0.00037872417 0.0048813869 -0.0075495788 0.0038043644 -389.56357 0 Loop time of 0.610254 on 1 procs for 775 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 = -389.55716892 -389.56356558 -389.56356558 Force two-norm initial, final = 0.867892 1.25072e-05 Force max component initial, final = 0.79608 9.11564e-06 Final line search alpha, max atom move = 1 9.11564e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50097 | 0.50097 | 0.50097 | 0.0 | 82.09 Neigh | 0.032623 | 0.032623 | 0.032623 | 0.0 | 5.35 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 3.19 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.11 Other | | 0.05634 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 86 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 : 156235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156235 -389.46028 -389.46028 313.19992 62.756669 -9.2991182 886.14222 -389.46028 0 156300 -389.46934 -389.46934 8.1938031 3.6656525 10.732827 10.18293 -389.46934 0 156400 -389.4695 -389.4695 0.62911759 -1.0651016 0.43381824 2.5186361 -389.4695 0 156500 -389.4695 -389.4695 0.43317958 -0.44257409 0.53631562 1.2057972 -389.4695 0 156600 -389.4695 -389.4695 0.13857919 0.21849197 0.40444384 -0.20719822 -389.4695 0 156700 -389.4695 -389.4695 -0.13794422 0.011636812 -0.24829839 -0.17717109 -389.4695 0 156800 -389.4695 -389.4695 -0.091976514 0.039565571 -0.063062505 -0.25243261 -389.4695 0 156900 -389.4695 -389.4695 0.17853687 0.29867032 0.081932757 0.15500753 -389.4695 0 157000 -389.4695 -389.4695 -0.0025573295 -0.016329751 0.0053990843 0.0032586787 -389.4695 0 157100 -389.4695 -389.4695 -0.00082797715 0.0064264795 -0.0030967079 -0.005813703 -389.4695 0 157200 -389.4695 -389.4695 -0.00013365109 -0.00027710294 -0.00013482978 1.0979445e-05 -389.4695 0 157300 -389.4695 -389.4695 4.6769971e-06 1.0464296e-05 -1.2569867e-06 4.8236819e-06 -389.4695 0 157306 -389.4695 -389.4695 -1.8763811e-07 4.9867291e-06 -5.7501161e-06 2.0047271e-07 -389.4695 0 Loop time of 0.846727 on 1 procs for 1071 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 = -389.460282686 -389.469503757 -389.469503757 Force two-norm initial, final = 1.13762 9.24495e-09 Force max component initial, final = 1.06998 6.94653e-09 Final line search alpha, max atom move = 1 6.94653e-09 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70181 | 0.70181 | 0.70181 | 0.0 | 82.88 Neigh | 0.039569 | 0.039569 | 0.039569 | 0.0 | 4.67 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 3.11 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.13 Other | | 0.07778 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 157306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157306 -389.36648 -389.36648 329.52526 14.570197 0.45454935 973.55104 -389.36648 0 157400 -389.37644 -389.37644 -2.8980601 -1.6009305 -1.6827943 -5.4104556 -389.37644 0 157500 -389.37648 -389.37648 -5.0399306 -8.6714326 -3.1003809 -3.3479783 -389.37648 0 157600 -389.37648 -389.37648 -0.0019916184 -0.035574772 -0.013271256 0.042871173 -389.37648 0 157690 -389.37648 -389.37648 -0.021346041 -0.0010324155 -0.077438294 0.014432588 -389.37648 0 Loop time of 0.32076 on 1 procs for 384 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366477017 -389.376478779 -389.376478779 Force two-norm initial, final = 1.23903 0.000101028 Force max component initial, final = 1.17618 9.36049e-05 Final line search alpha, max atom move = 1 9.36049e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24866 | 0.24866 | 0.24866 | 0.0 | 77.52 Neigh | 0.032734 | 0.032734 | 0.032734 | 0.0 | 10.21 Comm | 0.011308 | 0.011308 | 0.011308 | 0.0 | 3.53 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.11 Other | | 0.02766 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 157690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157690 -389.2801 -389.2801 305.76244 -33.002695 6.110635 944.17938 -389.2801 0 157700 -389.28721 -389.28721 33.825567 86.829497 -41.128611 55.775815 -389.28721 0 157800 -389.28912 -389.28912 -10.073928 0.17887736 -4.9512136 -25.449447 -389.28912 0 157900 -389.28917 -389.28917 -2.6269336 0.83884238 -2.539393 -6.1802503 -389.28917 0 158000 -389.28917 -389.28917 0.38995301 -0.16557348 0.43483118 0.90060132 -389.28917 0 158100 -389.28917 -389.28917 0.081753955 0.065790706 -0.023952455 0.20342361 -389.28917 0 158200 -389.28917 -389.28917 -0.079777971 0.079624843 -0.30450122 -0.014457533 -389.28917 0 158300 -389.28917 -389.28917 -0.050577831 -0.038809866 -0.037614376 -0.075309251 -389.28917 0 158400 -389.28917 -389.28917 0.033064229 -0.08385054 0.16070982 0.022333404 -389.28917 0 158500 -389.28917 -389.28917 -0.0049657199 0.029152222 -0.0268094 -0.017239981 -389.28917 0 158600 -389.28917 -389.28917 -2.271261e-05 -2.2854057e-05 -2.3907845e-05 -2.1375926e-05 -389.28917 0 158700 -389.28917 -389.28917 -3.4485314e-07 -6.1662784e-06 3.7933942e-06 1.3383248e-06 -389.28917 0 158800 -389.28917 -389.28917 1.0554364e-08 3.1592524e-09 1.2159696e-08 1.6344144e-08 -389.28917 0 158808 -389.28917 -389.28917 3.4743014e-09 -4.9904925e-09 6.2762919e-10 1.4785768e-08 -389.28917 0 Loop time of 0.872549 on 1 procs for 1118 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 = -389.28010096 -389.289168914 -389.289168914 Force two-norm initial, final = 1.20084 5.11272e-11 Force max component initial, final = 1.14136 1.78734e-11 Final line search alpha, max atom move = 1 1.78734e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72426 | 0.72426 | 0.72426 | 0.0 | 83.01 Neigh | 0.039795 | 0.039795 | 0.039795 | 0.0 | 4.56 Comm | 0.027427 | 0.027427 | 0.027427 | 0.0 | 3.14 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.12 Other | | 0.07982 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 158808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158808 -389.20191 -389.20191 266.79671 -73.171993 12.858829 860.70328 -389.20191 0 158900 -389.20935 -389.20935 -1.5544741 -0.39538328 -1.8695968 -2.3984422 -389.20935 0 159000 -389.20939 -389.20939 3.5977665 0.86813589 5.4019698 4.5231938 -389.20939 0 159100 -389.20939 -389.20939 -1.0883155 -3.8642175 1.8251512 -1.2258801 -389.20939 0 159200 -389.20939 -389.20939 0.026336465 -0.073006088 0.88573581 -0.73372033 -389.20939 0 159300 -389.20939 -389.20939 0.076880325 -0.044986497 0.084881923 0.19074555 -389.20939 0 159400 -389.20939 -389.20939 0.12092193 0.10515597 0.083334904 0.1742749 -389.20939 0 159500 -389.20939 -389.20939 0.03252065 0.03393949 0.037059126 0.026563335 -389.20939 0 159600 -389.20939 -389.20939 -8.7994773e-05 -0.00015317208 -3.0515526e-05 -8.0296714e-05 -389.20939 0 159700 -389.20939 -389.20939 1.060784e-07 -1.4400059e-08 1.4729182e-07 1.8534344e-07 -389.20939 0 159703 -389.20939 -389.20939 6.1523869e-08 3.4741148e-08 3.7531333e-09 1.4607733e-07 -389.20939 0 Loop time of 0.667682 on 1 procs for 895 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 = -389.201912083 -389.209394166 -389.209394166 Force two-norm initial, final = 1.09817 2.32048e-10 Force max component initial, final = 1.04102 1.76676e-10 Final line search alpha, max atom move = 1 1.76676e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55491 | 0.55491 | 0.55491 | 0.0 | 83.11 Neigh | 0.03032 | 0.03032 | 0.03032 | 0.0 | 4.54 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.08 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.06082 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159703 -389.13139 -389.13139 216.41082 -114.05614 10.034831 753.25376 -389.13139 0 159800 -389.13713 -389.13713 -6.4555601 3.2757488 -16.513848 -6.1285813 -389.13713 0 159900 -389.13715 -389.13715 1.2711532 0.27614261 1.3340739 2.203243 -389.13715 0 160000 -389.13715 -389.13715 0.3062347 0.50266886 -0.54267247 0.95870773 -389.13715 0 160100 -389.13715 -389.13715 -0.32590063 -0.65228683 -0.40847303 0.083057959 -389.13715 0 160200 -389.13715 -389.13715 -0.36947469 -0.58796553 -0.32536949 -0.19508905 -389.13715 0 160300 -389.13715 -389.13715 -0.13515936 -0.22470612 -0.10768463 -0.073087324 -389.13715 0 160400 -389.13715 -389.13715 -0.09949107 -0.066437117 -0.15602319 -0.076012903 -389.13715 0 160477 -389.13715 -389.13715 0.00057577267 -0.0058921618 0.0094136477 -0.0017941679 -389.13715 0 Loop time of 0.563924 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 = -389.131388708 -389.137151271 -389.137151271 Force two-norm initial, final = 0.9684 1.40784e-05 Force max component initial, final = 0.911491 1.13952e-05 Final line search alpha, max atom move = 1 1.13952e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 81.97 Neigh | 0.033201 | 0.033201 | 0.033201 | 0.0 | 5.89 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 3.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05008 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 160477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160477 -389.06801 -389.06801 182.74017 -111.81839 9.1071155 650.93178 -389.06801 0 160500 -389.0719 -389.0719 -106.82372 -118.03591 4.8776448 -207.31289 -389.0719 0 160600 -389.07235 -389.07235 -4.3450119 4.3004273 -1.7968562 -15.538607 -389.07235 0 160700 -389.07236 -389.07236 3.8251199 2.6112392 7.9833849 0.88073556 -389.07236 0 160800 -389.07237 -389.07237 -0.30106938 -2.2876506 0.18422621 1.2002163 -389.07237 0 160900 -389.07237 -389.07237 0.095084506 -0.00057478232 0.13200491 0.15382339 -389.07237 0 161000 -389.07237 -389.07237 0.078414248 0.056435628 0.17509593 0.0037111872 -389.07237 0 161100 -389.07237 -389.07237 -0.0001650669 -0.00059677819 -0.0001076962 0.00020927371 -389.07237 0 161200 -389.07237 -389.07237 5.2610727e-06 3.8562403e-06 4.9348118e-06 6.992166e-06 -389.07237 0 161300 -389.07237 -389.07237 1.8141946e-07 -4.2985031e-08 3.5028392e-07 2.369595e-07 -389.07237 0 161366 -389.07237 -389.07237 8.9405416e-10 1.6721454e-10 1.5999708e-09 9.1497711e-10 -389.07237 0 Loop time of 0.674637 on 1 procs for 889 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 = -389.068009995 -389.072367415 -389.072367415 Force two-norm initial, final = 0.839487 3.67744e-12 Force max component initial, final = 0.78799 1.93746e-12 Final line search alpha, max atom move = 1 1.93746e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54536 | 0.54536 | 0.54536 | 0.0 | 80.84 Neigh | 0.045977 | 0.045977 | 0.045977 | 0.0 | 6.82 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 3.19 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06077 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 161366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161366 -389.01306 -389.01306 172.96832 -56.438457 13.939022 561.4044 -389.01306 0 161400 -389.01606 -389.01606 -34.038693 -196.72552 -24.296724 118.90617 -389.01606 0 161500 -389.01635 -389.01635 11.602089 28.700756 4.8910791 1.2144331 -389.01635 0 161600 -389.01635 -389.01635 -0.76248295 -0.3279814 -2.5178735 0.55840601 -389.01635 0 161700 -389.01635 -389.01635 -0.033284107 -0.091917897 0.031683624 -0.039618048 -389.01635 0 161800 -389.01635 -389.01635 0.0051381825 -0.021428693 0.019427911 0.017415329 -389.01635 0 161900 -389.01635 -389.01635 0.00014417492 0.00014259285 0.00020777857 8.2153332e-05 -389.01635 0 162000 -389.01635 -389.01635 1.6087668e-06 1.9670199e-06 1.3823445e-06 1.476936e-06 -389.01635 0 162100 -389.01635 -389.01635 1.1006065e-07 -2.6958633e-07 6.2549417e-07 -2.5725876e-08 -389.01635 0 162187 -389.01635 -389.01635 -2.2687115e-10 -1.0393136e-09 2.7766008e-09 -2.4179006e-09 -389.01635 0 Loop time of 0.636276 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 = -389.013063525 -389.016353875 -389.016353875 Force two-norm initial, final = 0.717509 1.09354e-11 Force max component initial, final = 0.679852 3.36347e-12 Final line search alpha, max atom move = 1 3.36347e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5245 | 0.5245 | 0.5245 | 0.0 | 82.43 Neigh | 0.029932 | 0.029932 | 0.029932 | 0.0 | 4.70 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.06076 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 162187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162187 -388.96892 -388.96892 169.42763 19.301767 15.970564 473.01056 -388.96892 0 162200 -388.97085 -388.97085 -56.866893 53.459098 -81.978042 -142.08174 -388.97085 0 162300 -388.9713 -388.9713 25.340049 12.946606 45.310105 17.763437 -388.9713 0 162400 -388.97131 -388.97131 0.94355938 2.3374176 1.237743 -0.74448245 -388.97131 0 162500 -388.97131 -388.97131 0.011483047 0.18311488 -0.04421566 -0.10445008 -388.97131 0 162600 -388.97131 -388.97131 -0.20558147 -0.23575241 -0.16804538 -0.2129466 -388.97131 0 162700 -388.97131 -388.97131 0.0020972772 0.075228329 0.064053038 -0.13298954 -388.97131 0 162800 -388.97131 -388.97131 0.0076168541 0.067298471 -0.0091295213 -0.035318387 -388.97131 0 162900 -388.97131 -388.97131 0.11985653 -0.084683489 0.16328414 0.28096893 -388.97131 0 163000 -388.97131 -388.97131 -1.5563243e-06 0.00013617229 -0.00053306685 0.00039222559 -388.97131 0 163094 -388.97131 -388.97131 -0.00031820212 2.7175352e-05 -0.00055499603 -0.00042678569 -388.97131 0 Loop time of 0.679068 on 1 procs for 907 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 = -388.968920531 -388.971309006 -388.971309006 Force two-norm initial, final = 0.601692 9.46129e-07 Force max component initial, final = 0.573002 6.72533e-07 Final line search alpha, max atom move = 1 6.72533e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56515 | 0.56515 | 0.56515 | 0.0 | 83.22 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 4.12 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 3.12 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.12 Other | | 0.06374 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 163094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163094 -388.93754 -388.93754 155.03243 79.59973 9.5462983 375.95125 -388.93754 0 163100 -388.9385 -388.9385 2.511126 46.712813 -2.8733913 -36.306044 -388.9385 0 163200 -388.93909 -388.93909 2.3302409 2.7361311 -12.06949 16.324082 -388.93909 0 163300 -388.9391 -388.9391 0.72901874 0.52409166 3.0731771 -1.4102126 -388.9391 0 163400 -388.9391 -388.9391 0.044743845 -0.10190092 0.18354868 0.052583771 -388.9391 0 163500 -388.9391 -388.9391 -0.022330998 -0.02029951 -0.015235414 -0.03145807 -388.9391 0 163581 -388.9391 -388.9391 0.00026561201 1.0563998e-05 0.00012982285 0.00065644917 -388.9391 0 Loop time of 0.384977 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 = -388.937544483 -388.939101404 -388.939101404 Force two-norm initial, final = 0.486781 8.44584e-07 Force max component initial, final = 0.455576 7.95525e-07 Final line search alpha, max atom move = 1 7.95525e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31036 | 0.31036 | 0.31036 | 0.0 | 80.62 Neigh | 0.026595 | 0.026595 | 0.026595 | 0.0 | 6.91 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 3.21 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.12 Other | | 0.03515 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 163581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163581 -388.91935 -388.91935 128.02505 112.98012 1.5933063 269.50174 -388.91935 0 163600 -388.92001 -388.92001 77.820828 97.072111 44.643389 91.746983 -388.92001 0 163700 -388.92017 -388.92017 -2.1570613 -3.2100488 -1.1065995 -2.1545355 -388.92017 0 163800 -388.92017 -388.92017 0.095862973 0.071769694 0.12963403 0.086185201 -388.92017 0 163900 -388.92017 -388.92017 0.2441918 0.55878405 -0.023206128 0.19699747 -388.92017 0 164000 -388.92017 -388.92017 0.0043405392 0.0027453762 0.0089808708 0.0012953707 -388.92017 0 164030 -388.92017 -388.92017 0.0015301693 -0.017763403 0.012820291 0.0095336204 -388.92017 0 Loop time of 0.3557 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 = -388.919345466 -388.920168226 -388.920168226 Force two-norm initial, final = 0.36786 3.04284e-05 Force max component initial, final = 0.326679 2.15358e-05 Final line search alpha, max atom move = 1 2.15358e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28298 | 0.28298 | 0.28298 | 0.0 | 79.56 Neigh | 0.029945 | 0.029945 | 0.029945 | 0.0 | 8.42 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 3.21 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.12 Other | | 0.03084 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 164030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164030 -388.91187 -388.91187 74.865487 81.639998 -4.2539123 147.21038 -388.91187 0 164100 -388.91211 -388.91211 0.65498889 -10.140069 5.4223931 6.6826423 -388.91211 0 164200 -388.91212 -388.91212 -0.16780524 2.0706503 -2.6475825 0.073516517 -388.91212 0 164300 -388.91212 -388.91212 -0.55535271 -0.247081 0.021030563 -1.4400077 -388.91212 0 164400 -388.91212 -388.91212 0.038012731 0.18380968 0.14148177 -0.21125326 -388.91212 0 164500 -388.91212 -388.91212 0.055535216 0.16669567 -0.16038454 0.16029451 -388.91212 0 164600 -388.91212 -388.91212 -0.021261011 -0.041659441 -0.0029993716 -0.01912422 -388.91212 0 164682 -388.91212 -388.91212 0.0026413833 -0.00027310175 0.0021813101 0.0060159416 -388.91212 0 Loop time of 0.514174 on 1 procs for 652 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911871123 -388.912118809 -388.912118809 Force two-norm initial, final = 0.210884 7.92906e-06 Force max component initial, final = 0.178486 7.29433e-06 Final line search alpha, max atom move = 1 7.29433e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42781 | 0.42781 | 0.42781 | 0.0 | 83.20 Neigh | 0.0219 | 0.0219 | 0.0219 | 0.0 | 4.26 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 3.05 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.04805 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164682 -388.91125 -388.91125 11.004399 17.642398 -8.4735685 23.844366 -388.91125 0 164700 -388.91125 -388.91125 0.11236259 -0.94806874 0.61397984 0.67117666 -388.91125 0 164800 -388.91125 -388.91125 -0.58900185 -0.39021282 -0.53374073 -0.84305199 -388.91125 0 164900 -388.91125 -388.91125 -0.61775654 -0.40514263 -0.7326031 -0.71552389 -388.91125 0 165000 -388.91125 -388.91125 -0.24992279 0.055633435 -0.11762249 -0.6877793 -388.91125 0 165100 -388.91125 -388.91125 -0.0023702243 -0.032107838 0.0027565201 0.022240645 -388.91125 0 165200 -388.91125 -388.91125 -0.00020784379 -0.0007352459 0.00097895938 -0.00086724484 -388.91125 0 165300 -388.91125 -388.91125 -7.606218e-05 -0.00018866489 -1.9102311e-05 -2.0419342e-05 -388.91125 0 165373 -388.91125 -388.91125 8.4216605e-07 1.0969202e-06 -8.1656578e-08 1.5112345e-06 -388.91125 0 Loop time of 0.529839 on 1 procs for 691 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 = -388.911249387 -388.911254465 -388.911254465 Force two-norm initial, final = 0.0379869 2.3164e-09 Force max component initial, final = 0.0289143 1.83257e-09 Final line search alpha, max atom move = 1 1.83257e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45799 | 0.45799 | 0.45799 | 0.0 | 86.44 Neigh | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.35 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.13 Other | | 0.05333 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165373 -388.91685 -388.91685 -50.62171 -41.757428 -13.553423 -96.554278 -388.91685 0 165400 -388.91696 -388.91696 -3.9750294 -2.9743335 3.0616675 -12.012422 -388.91696 0 165500 -388.91697 -388.91697 1.1751848 -4.889928 2.5781212 5.837361 -388.91697 0 165600 -388.91697 -388.91697 -0.34785698 0.73836973 -0.050355693 -1.731585 -388.91697 0 165700 -388.91697 -388.91697 0.10248111 0.24911842 -0.41749797 0.47582287 -388.91697 0 165800 -388.91697 -388.91697 -0.0025378358 -0.11679057 0.15026389 -0.041086829 -388.91697 0 165900 -388.91697 -388.91697 5.8152519e-05 -0.00045713713 2.4961148e-05 0.00060663354 -388.91697 0 166000 -388.91697 -388.91697 8.0693088e-06 8.7835181e-06 2.7126196e-06 1.2711789e-05 -388.91697 0 166100 -388.91697 -388.91697 -1.1406575e-06 -1.1538863e-06 -1.0437061e-06 -1.2243801e-06 -388.91697 0 166200 -388.91697 -388.91697 1.4928409e-09 1.1997576e-09 2.8060332e-09 4.7273198e-10 -388.91697 0 166264 -388.91697 -388.91697 3.5453659e-10 1.4228957e-09 -5.9091068e-10 2.3162476e-10 -388.91697 0 Loop time of 0.641617 on 1 procs for 891 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916845443 -388.91697121 -388.91697121 Force two-norm initial, final = 0.134086 3.36389e-12 Force max component initial, final = 0.117087 1.72534e-12 Final line search alpha, max atom move = 1 1.72534e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54454 | 0.54454 | 0.54454 | 0.0 | 84.87 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.30 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 3.05 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.06183 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 166264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166264 -388.93196 -388.93196 -110.59448 -87.321017 -21.662716 -222.7997 -388.93196 0 166300 -388.93252 -388.93252 1.9299525 3.0905081 3.3457448 -0.64639536 -388.93252 0 166400 -388.93258 -388.93258 -0.21988246 0.34947142 0.32855496 -1.3376738 -388.93258 0 166500 -388.93258 -388.93258 -0.19271586 0.41517361 -0.49508825 -0.49823295 -388.93258 0 166598 -388.93258 -388.93258 -0.0079884239 -0.031538238 -0.015096636 0.022669602 -388.93258 0 Loop time of 0.267699 on 1 procs for 334 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931959983 -388.932581025 -388.932581025 Force two-norm initial, final = 0.302759 6.392e-05 Force max component initial, final = 0.270151 3.82348e-05 Final line search alpha, max atom move = 1 3.82348e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21095 | 0.21095 | 0.21095 | 0.0 | 78.80 Neigh | 0.023452 | 0.023452 | 0.023452 | 0.0 | 8.76 Comm | 0.0089743 | 0.0089743 | 0.0089743 | 0.0 | 3.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.12 Other | | 0.02395 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 166598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166598 -388.95993 -388.95993 -149.88698 -79.121938 -31.305746 -339.23327 -388.95993 0 166600 -388.95998 -388.95998 -45.198076 -77.52892 -93.454812 35.389505 -388.95998 0 166700 -388.96126 -388.96126 13.843951 22.980833 -8.3887883 26.939809 -388.96126 0 166800 -388.96128 -388.96128 -0.86084723 -0.76762004 -1.373538 -0.44138363 -388.96128 0 166900 -388.96128 -388.96128 -0.94486549 -1.5332705 -1.4240389 0.12271293 -388.96128 0 167000 -388.96128 -388.96128 -0.27591989 -0.22992029 -0.31096452 -0.28687485 -388.96128 0 167100 -388.96128 -388.96128 -0.00026679144 -0.0014713933 -0.00048443959 0.0011554586 -388.96128 0 167200 -388.96128 -388.96128 0.0044423769 0.0063157489 0.0017502487 0.005261133 -388.96128 0 167286 -388.96128 -388.96128 -4.306911e-05 -5.4598823e-05 -3.8373874e-05 -3.6234633e-05 -388.96128 0 Loop time of 0.532357 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 = -388.959925701 -388.96128437 -388.96128437 Force two-norm initial, final = 0.44137 1.34889e-07 Force max component initial, final = 0.41124 6.61716e-08 Final line search alpha, max atom move = 1 6.61716e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42596 | 0.42596 | 0.42596 | 0.0 | 80.01 Neigh | 0.039291 | 0.039291 | 0.039291 | 0.0 | 7.38 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 3.27 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.04888 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 167286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167286 -389.00105 -389.00105 -163.03721 -26.786308 -38.732031 -423.59328 -389.00105 0 167300 -389.00274 -389.00274 -30.029782 -58.701129 -13.68491 -17.703308 -389.00274 0 167400 -389.00314 -389.00314 0.46510764 -5.6933657 11.228373 -4.1396845 -389.00314 0 167500 -389.00315 -389.00315 -2.1068844 -4.9007086 -1.8916894 0.47174474 -389.00315 0 167600 -389.00315 -389.00315 -0.12168756 -0.46054434 -0.18472759 0.28020925 -389.00315 0 167700 -389.00315 -389.00315 0.0042327751 -0.00054899019 -0.0014729221 0.014720237 -389.00315 0 167800 -389.00315 -389.00315 0.0041179143 0.0099376906 0.0032629934 -0.00084694114 -389.00315 0 167900 -389.00315 -389.00315 2.1982482e-05 1.9231864e-05 3.110969e-05 1.5605892e-05 -389.00315 0 168000 -389.00315 -389.00315 -9.4345913e-07 2.6031587e-06 6.8874321e-07 -6.1222794e-06 -389.00315 0 168100 -389.00315 -389.00315 -6.7014341e-09 -8.505129e-08 1.0339312e-07 -3.8446134e-08 -389.00315 0 168115 -389.00315 -389.00315 -2.3733011e-08 -4.698279e-08 -6.4520227e-09 -1.776422e-08 -389.00315 0 Loop time of 0.672234 on 1 procs for 829 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 = -389.001049608 -389.003145881 -389.003145881 Force two-norm initial, final = 0.539937 6.43196e-11 Force max component initial, final = 0.513353 5.69207e-11 Final line search alpha, max atom move = 1 5.69207e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54392 | 0.54392 | 0.54392 | 0.0 | 80.91 Neigh | 0.041164 | 0.041164 | 0.041164 | 0.0 | 6.12 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 3.27 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.13 Other | | 0.06415 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168115 -389.05305 -389.05305 -155.06799 52.0987 -38.19524 -479.10743 -389.05305 0 168200 -389.05579 -389.05579 -19.957185 -23.202452 -34.375803 -2.293299 -389.05579 0 168300 -389.0558 -389.0558 -1.5785381 -1.5816354 -1.3506787 -1.8033002 -389.0558 0 168400 -389.0558 -389.0558 -0.047952637 0.6305103 -0.34491992 -0.42944829 -389.0558 0 168500 -389.0558 -389.0558 -0.15575654 -0.48059633 -0.50753533 0.52086203 -389.0558 0 168600 -389.0558 -389.0558 -6.8403551e-05 -0.00012208525 -8.7474112e-05 4.3487137e-06 -389.0558 0 168700 -389.0558 -389.0558 -5.6795115e-06 -6.4077872e-06 -5.4608452e-06 -5.169902e-06 -389.0558 0 168800 -389.0558 -389.0558 -2.7977999e-10 -1.1896668e-08 4.6102267e-09 6.4471013e-09 -389.0558 0 168900 -389.0558 -389.0558 5.3445256e-09 7.6378452e-09 6.0411716e-09 2.3545601e-09 -389.0558 0 168939 -389.0558 -389.0558 -2.3852615e-10 2.8793928e-09 2.00081e-09 -5.5957813e-09 -389.0558 0 Loop time of 0.622719 on 1 procs for 824 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053047851 -389.055803775 -389.055803775 Force two-norm initial, final = 0.61471 8.47924e-12 Force max component initial, final = 0.580442 6.77929e-12 Final line search alpha, max atom move = 1 6.77929e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51755 | 0.51755 | 0.51755 | 0.0 | 83.11 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 4.18 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 3.13 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.12 Other | | 0.05874 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168939 -389.11259 -389.11259 -150.22587 119.43137 -30.980215 -539.12878 -389.11259 0 169000 -389.11596 -389.11596 39.211647 62.585542 22.266104 32.783295 -389.11596 0 169100 -389.11611 -389.11611 2.1404153 8.9773978 -12.120481 9.5643287 -389.11611 0 169200 -389.11613 -389.11613 7.6260819 9.5983646 7.5858929 5.6939881 -389.11613 0 169300 -389.11613 -389.11613 0.55255727 0.1907452 -3.8625619 5.3294885 -389.11613 0 169400 -389.11613 -389.11613 -0.19059096 -0.077599827 -0.30832294 -0.18585012 -389.11613 0 169500 -389.11613 -389.11613 -0.056017567 -0.35614435 0.15908436 0.029007292 -389.11613 0 169600 -389.11613 -389.11613 -0.055832455 -0.16339457 0.020579926 -0.024682723 -389.11613 0 169700 -389.11613 -389.11613 -0.024871816 -0.021872201 -0.037458289 -0.015284957 -389.11613 0 169739 -389.11613 -389.11613 -0.012117057 -0.0036863568 0.018027929 -0.050692744 -389.11613 0 Loop time of 0.644111 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11258733 -389.116131911 -389.116131911 Force two-norm initial, final = 0.703163 6.54335e-05 Force max component initial, final = 0.652952 6.13969e-05 Final line search alpha, max atom move = 1 6.13969e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50593 | 0.50593 | 0.50593 | 0.0 | 78.55 Neigh | 0.057852 | 0.057852 | 0.057852 | 0.0 | 8.98 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 3.32 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.12 Other | | 0.05802 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 148 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 : 169739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169739 -389.1775 -389.1775 -184.97113 127.33465 -27.711532 -654.53652 -389.1775 0 169800 -389.18233 -389.18233 -63.742566 -70.587224 -78.269177 -42.371296 -389.18233 0 169900 -389.18246 -389.18246 -0.88302486 -0.85785665 0.90906068 -2.7002786 -389.18246 0 170000 -389.18246 -389.18246 -2.8793532 -3.7127793 -3.5639603 -1.36132 -389.18246 0 170100 -389.18246 -389.18246 -0.095091092 -0.9892893 -1.1925748 1.8965909 -389.18246 0 170200 -389.18246 -389.18246 -0.0037963589 0.011787224 0.0044666655 -0.027642967 -389.18246 0 170277 -389.18246 -389.18246 0.0034861037 0.0012272954 0.005715912 0.0035151039 -389.18246 0 Loop time of 0.41232 on 1 procs for 538 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 = -389.177504298 -389.18246252 -389.18246252 Force two-norm initial, final = 0.84453 8.26878e-06 Force max component initial, final = 0.792473 6.91827e-06 Final line search alpha, max atom move = 1 6.91827e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3349 | 0.3349 | 0.3349 | 0.0 | 81.22 Neigh | 0.026795 | 0.026795 | 0.026795 | 0.0 | 6.50 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 3.18 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03692 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170277 -389.24916 -389.24916 -270.90599 66.753603 -31.37779 -848.09377 -389.24916 0 170300 -389.25548 -389.25548 23.60511 -10.707633 53.515728 28.007236 -389.25548 0 170400 -389.25665 -389.25665 30.052313 20.018334 3.848817 66.289788 -389.25665 0 170500 -389.25675 -389.25675 -0.25389527 4.5077219 -3.2451239 -2.0242838 -389.25675 0 170600 -389.25675 -389.25675 -0.84671565 -1.2229416 -0.55371527 -0.76349009 -389.25675 0 170700 -389.25675 -389.25675 0.035603449 0.08609489 0.035348975 -0.014633517 -389.25675 0 170800 -389.25675 -389.25675 7.1770662e-05 0.00027321845 6.4537539e-05 -0.00012244401 -389.25675 0 170900 -389.25675 -389.25675 1.3181552e-05 -5.5124178e-05 2.4888616e-05 6.9780218e-05 -389.25675 0 171000 -389.25675 -389.25675 4.4237702e-09 1.0798977e-07 3.8058068e-07 -4.7529914e-07 -389.25675 0 171099 -389.25675 -389.25675 -1.0043369e-08 -2.5855276e-08 -1.3599678e-08 9.3248475e-09 -389.25675 0 Loop time of 0.648896 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 = -389.249162348 -389.256750689 -389.256750689 Force two-norm initial, final = 1.06926 4.33681e-11 Force max component initial, final = 1.02642 3.12709e-11 Final line search alpha, max atom move = 1 3.12709e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51275 | 0.51275 | 0.51275 | 0.0 | 79.02 Neigh | 0.053874 | 0.053874 | 0.053874 | 0.0 | 8.30 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 3.42 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.05908 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 152 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 : 171099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171099 -389.33267 -389.33267 -366.25497 -8.3556807 -32.010067 -1058.3991 -389.33267 0 171100 -389.33304 -389.33304 154.58563 228.92846 215.86522 18.96323 -389.33304 0 171200 -389.34351 -389.34351 -14.525877 -6.5167008 -17.879162 -19.181767 -389.34351 0 171300 -389.34362 -389.34362 -2.1913044 -0.17881086 -6.8121857 0.41708322 -389.34362 0 171400 -389.34362 -389.34362 -1.4654721 0.11028893 -0.9375807 -3.5691246 -389.34362 0 171500 -389.34362 -389.34362 -0.047030314 0.30079044 0.13226018 -0.57414156 -389.34362 0 171600 -389.34362 -389.34362 -0.017419998 -0.098990756 -0.26654005 0.31327081 -389.34362 0 171700 -389.34362 -389.34362 0.058143298 0.080072575 0.048582803 0.045774516 -389.34362 0 171800 -389.34362 -389.34362 -0.010894771 0.016403081 -0.00095358025 -0.048133813 -389.34362 0 171900 -389.34362 -389.34362 8.2997048e-05 0.0001422577 3.6622978e-05 7.0110471e-05 -389.34362 0 172000 -389.34362 -389.34362 1.404964e-07 7.2291437e-07 3.9471338e-07 -6.9613855e-07 -389.34362 0 172084 -389.34362 -389.34362 -5.9614445e-10 -1.0432915e-08 3.8282024e-09 4.8162796e-09 -389.34362 0 Loop time of 0.731664 on 1 procs for 985 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 = -389.332669679 -389.34362046 -389.34362046 Force two-norm initial, final = 1.32254 1.52379e-11 Force max component initial, final = 1.28021 1.26091e-11 Final line search alpha, max atom move = 1 1.26091e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60203 | 0.60203 | 0.60203 | 0.0 | 82.28 Neigh | 0.036873 | 0.036873 | 0.036873 | 0.0 | 5.04 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 3.20 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.13 Other | | 0.06823 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 107 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 : 172084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172084 -389.43166 -389.43166 -422.22848 -60.23175 -27.143663 -1179.31 -389.43166 0 172100 -389.44218 -389.44218 -45.195223 -28.795782 -50.947961 -55.841927 -389.44218 0 172200 -389.44458 -389.44458 5.7578917 8.993435 3.1103447 5.1698954 -389.44458 0 172300 -389.44462 -389.44462 1.5246488 -0.097602501 4.6756405 -0.0040915558 -389.44462 0 172400 -389.44462 -389.44462 -0.39038663 -0.6041814 -0.22105733 -0.34592117 -389.44462 0 172500 -389.44462 -389.44462 0.005275007 -0.041284554 -0.17452988 0.23163945 -389.44462 0 172600 -389.44462 -389.44462 0.017951152 0.03697036 -0.027779183 0.04466228 -389.44462 0 172700 -389.44462 -389.44462 0.00010228543 0.00011091026 5.6157293e-05 0.00013978875 -389.44462 0 172800 -389.44462 -389.44462 -5.1274818e-06 -5.1617244e-06 -5.0859972e-06 -5.1347238e-06 -389.44462 0 172823 -389.44462 -389.44462 2.2923618e-06 2.4459149e-06 2.3333842e-06 2.0977864e-06 -389.44462 0 Loop time of 0.555945 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431663227 -389.444620259 -389.444620259 Force two-norm initial, final = 1.47311 5.25992e-09 Force max component initial, final = 1.42541 2.95377e-09 Final line search alpha, max atom move = 1 2.95377e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45105 | 0.45105 | 0.45105 | 0.0 | 81.13 Neigh | 0.035221 | 0.035221 | 0.035221 | 0.0 | 6.34 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 3.22 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.04 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.13 Other | | 0.0508 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 107 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 : 172823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172823 -389.54242 -389.54242 -445.44895 -119.85823 -25.730227 -1190.7584 -389.54242 0 172900 -389.55481 -389.55481 87.23092 116.50996 -10.721513 155.90431 -389.55481 0 173000 -389.55527 -389.55527 -17.006198 -39.740368 -23.567136 12.288911 -389.55527 0 173100 -389.55529 -389.55529 -4.4361186 -6.0618898 -13.774106 6.5276397 -389.55529 0 173200 -389.5553 -389.5553 0.48170473 0.77202212 0.31121584 0.36187623 -389.5553 0 173300 -389.5553 -389.5553 -0.079005272 -0.041741228 -0.09707836 -0.098196228 -389.5553 0 173400 -389.5553 -389.5553 -0.034274524 -0.010548362 -0.062137882 -0.030137329 -389.5553 0 173500 -389.5553 -389.5553 -0.0031616944 -0.0014583988 -0.0054794272 -0.002547257 -389.5553 0 173600 -389.5553 -389.5553 -1.0018604e-06 7.4002276e-06 1.4592339e-05 -2.4998148e-05 -389.5553 0 173700 -389.5553 -389.5553 -5.3154267e-11 -1.3272659e-10 -4.8469585e-10 4.5795964e-10 -389.5553 0 173739 -389.5553 -389.5553 -1.5043953e-08 -2.344326e-08 1.9299811e-08 -4.0988411e-08 -389.5553 0 Loop time of 0.723734 on 1 procs for 916 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.542418199 -389.555296602 -389.555296602 Force two-norm initial, final = 1.49437 6.19114e-11 Force max component initial, final = 1.43811 4.9503e-11 Final line search alpha, max atom move = 1 4.9503e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54881 | 0.54881 | 0.54881 | 0.0 | 75.83 Neigh | 0.085996 | 0.085996 | 0.085996 | 0.0 | 11.88 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 3.48 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.06276 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 226 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 : 173739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173739 -389.65499 -389.65499 -419.06833 -169.89179 4.5702026 -1091.8834 -389.65499 0 173800 -389.66505 -389.66505 -68.136508 -33.622685 -162.10018 -8.6866606 -389.66505 0 173900 -389.66559 -389.66559 -3.6066204 -1.3482202 -3.4410654 -6.0305756 -389.66559 0 174000 -389.6656 -389.6656 -1.4380528 -1.8535534 -1.1973209 -1.263284 -389.6656 0 174100 -389.6656 -389.6656 0.32129185 0.23006619 0.3337422 0.40006716 -389.6656 0 174200 -389.6656 -389.6656 -0.048502909 -0.044353006 -0.17669565 0.075539927 -389.6656 0 174300 -389.6656 -389.6656 -0.0096883292 -0.010920791 -0.0086926183 -0.0094515786 -389.6656 0 174400 -389.6656 -389.6656 -0.0010901377 -0.001682052 0.0010093274 -0.0025976884 -389.6656 0 174413 -389.6656 -389.6656 -0.00020478251 -0.00015033637 -0.00024972004 -0.00021429112 -389.6656 0 Loop time of 0.518246 on 1 procs for 674 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654989828 -389.665599153 -389.665599153 Force two-norm initial, final = 1.38164 5.68987e-07 Force max component initial, final = 1.31771 3.01186e-07 Final line search alpha, max atom move = 1 3.01186e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40726 | 0.40726 | 0.40726 | 0.0 | 78.58 Neigh | 0.04571 | 0.04571 | 0.04571 | 0.0 | 8.82 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 3.40 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.04689 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 126 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 : 174413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174413 -389.75439 -389.75439 -340.56271 -206.25417 73.104501 -888.53846 -389.75439 0 174500 -389.76113 -389.76113 -5.6675664 -2.6758964 2.9094547 -17.236258 -389.76113 0 174600 -389.76126 -389.76126 -3.0804314 3.5464771 -7.5185084 -5.269263 -389.76126 0 174700 -389.76127 -389.76127 0.50434486 -0.010137863 0.66596478 0.85720767 -389.76127 0 174800 -389.76127 -389.76127 -0.02952531 -0.056323346 0.020650733 -0.052903317 -389.76127 0 174900 -389.76127 -389.76127 0.00024354838 -0.0023410492 0.00096385169 0.0021078427 -389.76127 0 174960 -389.76127 -389.76127 -0.00054475711 -0.00019637923 -0.00058382157 -0.00085407054 -389.76127 0 Loop time of 0.455556 on 1 procs for 547 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 = -389.754390027 -389.761271276 -389.761271276 Force two-norm initial, final = 1.14472 1.27482e-06 Force max component initial, final = 1.07164 1.03012e-06 Final line search alpha, max atom move = 1 1.03012e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35104 | 0.35104 | 0.35104 | 0.0 | 77.06 Neigh | 0.047843 | 0.047843 | 0.047843 | 0.0 | 10.50 Comm | 0.015375 | 0.015375 | 0.015375 | 0.0 | 3.37 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.13 Other | | 0.04058 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 134 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 : 174960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174960 -389.82555 -389.82555 -239.5888 -250.91426 151.05432 -618.90647 -389.82555 0 175000 -389.8286 -389.8286 -44.657668 -70.743758 -66.830068 3.6008226 -389.8286 0 175100 -389.82875 -389.82875 -0.31587445 0.013577657 0.14585046 -1.1070515 -389.82875 0 175200 -389.82875 -389.82875 0.36734766 0.65913851 0.2192041 0.22370037 -389.82875 0 175300 -389.82875 -389.82875 -0.11682577 0.054431201 -0.001380101 -0.40352841 -389.82875 0 175400 -389.82875 -389.82875 -0.10940832 -0.085013071 -0.079966306 -0.16324557 -389.82875 0 175500 -389.82875 -389.82875 0.0003576323 -0.0016980173 -0.0010936704 0.0038645845 -389.82875 0 175600 -389.82875 -389.82875 0.0019988429 0.0047123713 0.0033940391 -0.0021098818 -389.82875 0 175700 -389.82875 -389.82875 8.6811857e-06 2.9741677e-05 -0.00015312446 0.00014942634 -389.82875 0 175800 -389.82875 -389.82875 8.9780781e-09 1.0069729e-08 1.1035034e-08 5.8294715e-09 -389.82875 0 175841 -389.82875 -389.82875 7.2768433e-09 5.7669145e-09 5.3481937e-09 1.0715422e-08 -389.82875 0 Loop time of 0.67255 on 1 procs for 881 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 = -389.825546722 -389.828752414 -389.828752414 Force two-norm initial, final = 0.852219 2.54549e-11 Force max component initial, final = 0.746111 1.29183e-11 Final line search alpha, max atom move = 1 1.29183e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56057 | 0.56057 | 0.56057 | 0.0 | 83.35 Neigh | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.77 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.14 Other | | 0.0646 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 175841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175841 -389.85929 -389.85929 -134.05166 -299.20302 216.55989 -319.51184 -389.85929 0 175900 -389.86001 -389.86001 27.418964 24.823533 50.621895 6.8114623 -389.86001 0 176000 -389.86008 -389.86008 -18.746087 -18.020758 -25.486334 -12.73117 -389.86008 0 176100 -389.86008 -389.86008 0.57459815 0.56633371 0.092061928 1.0653988 -389.86008 0 176200 -389.86008 -389.86008 0.0021776793 0.039355412 -0.004716178 -0.028106196 -389.86008 0 176300 -389.86008 -389.86008 0.00033379087 -0.00012092542 -0.0016707309 0.0027930289 -389.86008 0 176400 -389.86008 -389.86008 1.5604267e-06 -3.4230121e-06 -1.4784276e-05 2.2888568e-05 -389.86008 0 176500 -389.86008 -389.86008 -1.3443018e-08 -6.6144153e-06 4.4527413e-06 2.121345e-06 -389.86008 0 176600 -389.86008 -389.86008 1.3492084e-07 1.8996985e-07 3.2523293e-07 -1.1044026e-07 -389.86008 0 176700 -389.86008 -389.86008 2.0705004e-08 -3.4974417e-08 1.8752209e-09 9.5214209e-08 -389.86008 0 176729 -389.86008 -389.86008 -1.8139972e-09 -2.163928e-09 -3.1987013e-09 -7.9362181e-11 -389.86008 0 Loop time of 0.678358 on 1 procs for 888 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 = -389.859289625 -389.860078402 -389.860078402 Force two-norm initial, final = 0.597119 6.98746e-12 Force max component initial, final = 0.385071 3.85374e-12 Final line search alpha, max atom move = 1 3.85374e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 81.83 Neigh | 0.037241 | 0.037241 | 0.037241 | 0.0 | 5.49 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 3.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.06352 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 176729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176729 -389.85507 -389.85507 -26.411115 -325.54653 261.49452 -15.18133 -389.85507 0 176800 -389.85516 -389.85516 0.21869816 0.33331944 0.1524717 0.17030335 -389.85516 0 176900 -389.85516 -389.85516 -0.020075751 -0.028354989 0.013230069 -0.045102332 -389.85516 0 177000 -389.85516 -389.85516 -0.005616788 -0.029987818 0.0086212017 0.0045162523 -389.85516 0 177100 -389.85516 -389.85516 -0.00063264492 -0.0030100702 -0.00066787136 0.0017800068 -389.85516 0 177196 -389.85516 -389.85516 -7.7145826e-07 1.2886224e-05 -5.8123551e-07 -1.4619364e-05 -389.85516 0 Loop time of 0.338274 on 1 procs for 467 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.855074986 -389.855158987 -389.855158987 Force two-norm initial, final = 0.503669 5.51158e-08 Force max component initial, final = 0.392285 1.7616e-08 Final line search alpha, max atom move = 1 1.7616e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29299 | 0.29299 | 0.29299 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010255 | 0.010255 | 0.010255 | 0.0 | 3.03 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.14 Other | | 0.03449 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 177196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177196 -389.8101 -389.8101 155.49329 32.330826 21.382296 412.76675 -389.8101 0 177200 -389.81057 -389.81057 -380.43245 -628.92426 -625.01224 112.63913 -389.81057 0 177300 -389.81142 -389.81142 -2.7488853 -4.2162935 -1.1342447 -2.8961177 -389.81142 0 177400 -389.81142 -389.81142 0.53828719 0.87849566 0.18050676 0.55585915 -389.81142 0 177500 -389.81142 -389.81142 0.020869746 0.028652649 0.047188519 -0.01323193 -389.81142 0 177600 -389.81142 -389.81142 -0.00048231745 -0.00085301234 -0.00014118552 -0.0004527545 -389.81142 0 177700 -389.81142 -389.81142 6.5966419e-09 1.8694479e-07 -2.8841252e-07 1.2125765e-07 -389.81142 0 177796 -389.81142 -389.81142 8.2146488e-10 1.4690851e-09 2.1888905e-10 7.7642052e-10 -389.81142 0 Loop time of 0.43664 on 1 procs for 600 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 = -389.810095427 -389.811422533 -389.811422533 Force two-norm initial, final = 0.519649 3.67028e-12 Force max component initial, final = 0.497373 1.77056e-12 Final line search alpha, max atom move = 1 1.77056e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35793 | 0.35793 | 0.35793 | 0.0 | 81.97 Neigh | 0.02269 | 0.02269 | 0.02269 | 0.0 | 5.20 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 3.30 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.04091 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 177796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177796 -389.76859 -389.76859 94.446549 -287.4365 244.84363 325.93251 -389.76859 0 177800 -389.76919 -389.76919 -410.69867 -768.97717 -184.18755 -278.9313 -389.76919 0 177900 -389.76968 -389.76968 2.4522714 4.1901233 1.0708263 2.0958645 -389.76968 0 178000 -389.76969 -389.76969 0.16874224 -0.0025968893 0.96921353 -0.46038992 -389.76969 0 178095 -389.76969 -389.76969 -0.030487549 -0.045456924 -0.0082366892 -0.037769033 -389.76969 0 Loop time of 0.236349 on 1 procs for 299 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 = -389.768594535 -389.769685261 -389.769685261 Force two-norm initial, final = 0.615442 8.38049e-05 Force max component initial, final = 0.392811 5.48029e-05 Final line search alpha, max atom move = 1 5.48029e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18869 | 0.18869 | 0.18869 | 0.0 | 79.84 Neigh | 0.017802 | 0.017802 | 0.017802 | 0.0 | 7.53 Comm | 0.0077195 | 0.0077195 | 0.0077195 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.12 Other | | 0.02179 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 178095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178095 -389.71125 -389.71125 182.01196 -218.60803 243.84009 520.80383 -389.71125 0 178100 -389.71273 -389.71273 -216.73799 -401.65236 46.581209 -295.14281 -389.71273 0 178200 -389.71353 -389.71353 6.8920287 1.8757414 5.4843029 13.316042 -389.71353 0 178300 -389.71354 -389.71354 -1.2432394 0.45191045 -2.0789452 -2.1026834 -389.71354 0 178400 -389.71354 -389.71354 1.1496919 1.7792545 0.073094677 1.5967266 -389.71354 0 178500 -389.71354 -389.71354 0.26156714 0.1802297 0.72333336 -0.11886165 -389.71354 0 178600 -389.71354 -389.71354 0.066305917 -0.20015721 0.17636421 0.22271076 -389.71354 0 178700 -389.71354 -389.71354 0.012570971 0.0089086256 -0.017018065 0.045822353 -389.71354 0 178800 -389.71354 -389.71354 -0.00034170756 -0.00052249166 -0.00026525925 -0.00023737177 -389.71354 0 178900 -389.71354 -389.71354 -7.290084e-06 -4.4038327e-05 -3.0535833e-05 5.2703908e-05 -389.71354 0 178958 -389.71354 -389.71354 1.3518692e-06 1.4727443e-06 1.8746258e-06 7.0823739e-07 -389.71354 0 Loop time of 0.635986 on 1 procs for 863 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 = -389.711249283 -389.7135443 -389.7135443 Force two-norm initial, final = 0.765057 3.01472e-09 Force max component initial, final = 0.627745 2.25982e-09 Final line search alpha, max atom move = 1 2.25982e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51698 | 0.51698 | 0.51698 | 0.0 | 81.29 Neigh | 0.038156 | 0.038156 | 0.038156 | 0.0 | 6.00 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 3.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.13 Other | | 0.05912 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 178958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178958 -389.65171 -389.65171 240.47176 -120.99318 228.33015 614.07832 -389.65171 0 179000 -389.65454 -389.65454 85.105326 43.41732 63.337531 148.56113 -389.65454 0 179100 -389.65468 -389.65468 15.776129 9.4847959 17.534574 20.309017 -389.65468 0 179200 -389.65468 -389.65468 0.0041392604 -0.43397352 0.53942523 -0.093033932 -389.65468 0 179300 -389.65468 -389.65468 -0.30379825 -0.61880163 -0.62798806 0.33539494 -389.65468 0 179400 -389.65468 -389.65468 0.0010871635 -0.26081531 0.12285559 0.14122122 -389.65468 0 179500 -389.65468 -389.65468 0.00011191987 -1.286505e-05 -6.7728212e-05 0.00041635287 -389.65468 0 179528 -389.65468 -389.65468 8.5950535e-05 7.3939247e-05 2.0396425e-05 0.00016351593 -389.65468 0 Loop time of 0.417786 on 1 procs for 570 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 = -389.65170895 -389.654684148 -389.654684148 Force two-norm initial, final = 0.830372 3.35477e-07 Force max component initial, final = 0.740347 1.97137e-07 Final line search alpha, max atom move = 1 1.97137e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33641 | 0.33641 | 0.33641 | 0.0 | 80.52 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 6.92 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 3.29 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.13 Other | | 0.03808 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 179528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179528 -389.59939 -389.59939 269.03342 -11.292537 203.04482 615.34798 -389.59939 0 179600 -389.60224 -389.60224 -4.6804739 3.129504 -8.3673007 -8.8036251 -389.60224 0 179700 -389.60232 -389.60232 3.9465097 0.72115619 6.6262796 4.4920934 -389.60232 0 179800 -389.60232 -389.60232 1.3925282 0.39714986 3.9432095 -0.16277481 -389.60232 0 179900 -389.60233 -389.60233 0.014705769 -0.29979664 0.39955503 -0.05564109 -389.60233 0 180000 -389.60233 -389.60233 0.045793145 0.048902672 0.058567421 0.029909341 -389.60233 0 180100 -389.60233 -389.60233 1.9707233e-05 -2.1834898e-05 1.7590911e-05 6.3365687e-05 -389.60233 0 180200 -389.60233 -389.60233 1.6997213e-08 -3.1911406e-07 1.0119501e-07 2.6891069e-07 -389.60233 0 180276 -389.60233 -389.60233 -8.9554581e-09 -1.3595123e-08 -7.2351906e-09 -6.0360605e-09 -389.60233 0 Loop time of 0.563133 on 1 procs for 748 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 = -389.599390178 -389.602326359 -389.602326359 Force two-norm initial, final = 0.808091 2.73102e-11 Force max component initial, final = 0.742113 1.64018e-11 Final line search alpha, max atom move = 1 1.64018e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46035 | 0.46035 | 0.46035 | 0.0 | 81.75 Neigh | 0.030075 | 0.030075 | 0.030075 | 0.0 | 5.34 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 3.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05361 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180276 -389.56028 -389.56028 267.68584 75.670161 167.25658 560.13077 -389.56028 0 180300 -389.56234 -389.56234 -136.79083 -189.77767 -149.68579 -70.909038 -389.56234 0 180400 -389.56267 -389.56267 -1.1426606 5.7160469 -4.1603102 -4.9837186 -389.56267 0 180500 -389.56267 -389.56267 0.16667493 0.18862238 0.11248633 0.19891606 -389.56267 0 180600 -389.56267 -389.56267 0.16488467 0.12522015 -0.0080339152 0.37746776 -389.56267 0 180700 -389.56267 -389.56267 -0.29213646 -0.30998122 -0.33191554 -0.23451263 -389.56267 0 180800 -389.56267 -389.56267 0.0027709174 0.0031188047 -0.0004661658 0.0056601133 -389.56267 0 180830 -389.56267 -389.56267 0.0001355121 0.0011569567 -0.00050433893 -0.00024608151 -389.56267 0 Loop time of 0.433889 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560280432 -389.562672372 -389.562672372 Force two-norm initial, final = 0.733459 1.59571e-06 Force max component initial, final = 0.675765 1.39623e-06 Final line search alpha, max atom move = 1 1.39623e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35071 | 0.35071 | 0.35071 | 0.0 | 80.83 Neigh | 0.028578 | 0.028578 | 0.028578 | 0.0 | 6.59 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.14 Other | | 0.03992 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 180830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180830 -389.53623 -389.53623 221.05492 86.477071 119.17022 457.51748 -389.53623 0 180900 -389.53771 -389.53771 5.2301179 -57.601819 30.489482 42.802691 -389.53771 0 181000 -389.53775 -389.53775 0.48237516 3.0146324 1.0008366 -2.5683435 -389.53775 0 181100 -389.53776 -389.53776 -0.67315729 -1.8080461 0.37065042 -0.58207617 -389.53776 0 181200 -389.53776 -389.53776 -0.37451879 -0.4424495 -0.25676971 -0.42433715 -389.53776 0 181256 -389.53776 -389.53776 -0.023974448 -0.028795729 -0.044790822 0.0016632086 -389.53776 0 Loop time of 0.326877 on 1 procs for 426 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536229663 -389.537755596 -389.537755596 Force two-norm initial, final = 0.596049 6.4524e-05 Force max component initial, final = 0.552168 5.40741e-05 Final line search alpha, max atom move = 1 5.40741e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25658 | 0.25658 | 0.25658 | 0.0 | 78.50 Neigh | 0.02999 | 0.02999 | 0.02999 | 0.0 | 9.17 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 3.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.02895 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 181256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181256 -389.52428 -389.52428 148.97033 43.827721 70.161239 332.92203 -389.52428 0 181300 -389.52495 -389.52495 -15.574272 6.7759019 -53.703076 0.2043574 -389.52495 0 181400 -389.525 -389.525 0.22401783 -0.1474527 1.1629239 -0.34341772 -389.525 0 181500 -389.525 -389.525 -0.26497719 0.008610937 -0.024405409 -0.77913709 -389.525 0 181600 -389.525 -389.525 -0.36120835 0.15577599 -0.91025552 -0.32914553 -389.525 0 181700 -389.525 -389.525 -0.043199038 0.0076216922 -0.042006406 -0.095212401 -389.525 0 181800 -389.525 -389.525 0.0014289306 0.0014676718 0.0016745876 0.0011445326 -389.525 0 181900 -389.525 -389.525 -8.4792409e-06 -4.7322934e-05 -1.753726e-05 3.9422471e-05 -389.525 0 182000 -389.525 -389.525 -1.5292938e-07 3.7480973e-06 3.403823e-06 -7.6107084e-06 -389.525 0 182100 -389.525 -389.525 7.1956195e-09 3.0598876e-09 1.805966e-08 4.6731089e-10 -389.525 0 182128 -389.525 -389.525 7.8261285e-09 1.4405606e-08 1.5597947e-08 -6.5251675e-09 -389.525 0 Loop time of 0.637196 on 1 procs for 872 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 = -389.524275378 -389.52499831 -389.52499831 Force two-norm initial, final = 0.423252 2.80797e-11 Force max component initial, final = 0.401919 1.88347e-11 Final line search alpha, max atom move = 1 1.88347e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53339 | 0.53339 | 0.53339 | 0.0 | 83.71 Neigh | 0.022783 | 0.022783 | 0.022783 | 0.0 | 3.58 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 3.08 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.12 Other | | 0.06042 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 182128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182128 -389.51957 -389.51957 88.759384 15.624105 34.530518 216.12353 -389.51957 0 182200 -389.5198 -389.5198 1.9480811 1.0208124 4.428528 0.39490292 -389.5198 0 182300 -389.51981 -389.51981 0.092498191 0.20480575 -0.0042728124 0.076961634 -389.51981 0 182400 -389.51981 -389.51981 -0.010816538 -0.34644969 0.23494108 0.079059 -389.51981 0 182500 -389.51981 -389.51981 -0.258933 -0.29495027 -0.16560708 -0.31624166 -389.51981 0 182600 -389.51981 -389.51981 -0.012196129 -0.011714696 -0.0086055991 -0.016268093 -389.51981 0 182656 -389.51981 -389.51981 -0.01111457 -0.015744062 -0.0065735549 -0.011026092 -389.51981 0 Loop time of 0.375846 on 1 procs for 528 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 = -389.519570792 -389.519808547 -389.519808547 Force two-norm initial, final = 0.268161 2.4703e-05 Force max component initial, final = 0.260969 1.90133e-05 Final line search alpha, max atom move = 1 1.90133e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31699 | 0.31699 | 0.31699 | 0.0 | 84.34 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 3.50 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 3.02 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.13 Other | | 0.03381 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 182656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182656 -389.51928 -389.51928 49.304683 23.661136 9.6144085 114.6385 -389.51928 0 182700 -389.51932 -389.51932 -11.681486 -11.723582 -13.764746 -9.5561288 -389.51932 0 182800 -389.51933 -389.51933 0.031656079 -0.040142085 0.39555078 -0.26044046 -389.51933 0 182900 -389.51933 -389.51933 -0.0050202507 -0.0044292684 -0.0054972885 -0.0051341952 -389.51933 0 183000 -389.51933 -389.51933 -3.4703464e-05 -0.00017179955 -0.00019491911 0.00026260827 -389.51933 0 183100 -389.51933 -389.51933 3.1805327e-07 3.4708463e-07 3.3339582e-07 2.7367938e-07 -389.51933 0 183177 -389.51933 -389.51933 -9.7768704e-09 -3.487498e-09 -1.3644964e-08 -1.2198149e-08 -389.51933 0 Loop time of 0.394061 on 1 procs for 521 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 = -389.519282621 -389.519326905 -389.519326905 Force two-norm initial, final = 0.142535 2.58424e-11 Force max component initial, final = 0.138444 1.64797e-11 Final line search alpha, max atom move = 1 1.64797e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33211 | 0.33211 | 0.33211 | 0.0 | 84.28 Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 3.20 Comm | 0.012017 | 0.012017 | 0.012017 | 0.0 | 3.05 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.13 Other | | 0.03672 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 183177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183177 -389.52486 -389.52486 8.7208856 23.341866 -17.436316 20.257106 -389.52486 0 183200 -389.52494 -389.52494 -0.26518927 -0.93408495 0.27212563 -0.13360849 -389.52494 0 183300 -389.52494 -389.52494 0.0005441521 0.00024114281 0.00025821001 0.0011331035 -389.52494 0 183371 -389.52494 -389.52494 -2.389412e-05 0.00031150391 -3.7501765e-05 -0.0003456845 -389.52494 0 Loop time of 0.148981 on 1 procs for 194 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524859216 -389.524942985 -389.524942985 Force two-norm initial, final = 0.0622282 5.7542e-07 Force max component initial, final = 0.0281907 4.17491e-07 Final line search alpha, max atom move = 1 4.17491e-07 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12758 | 0.12758 | 0.12758 | 0.0 | 85.64 Neigh | 0.0025167 | 0.0025167 | 0.0025167 | 0.0 | 1.69 Comm | 0.0043929 | 0.0043929 | 0.0043929 | 0.0 | 2.95 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.03 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.13 Other | | 0.01425 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183371 -389.53993 -389.53993 -43.242901 -7.8613632 -54.15308 -67.714259 -389.53993 0 183400 -389.54028 -389.54028 -2.8686938 -3.1624405 -1.9904223 -3.4532185 -389.54028 0 183500 -389.54029 -389.54029 0.16513635 -0.34501287 -0.78672731 1.6271492 -389.54029 0 183600 -389.54029 -389.54029 0.06308319 0.17226521 -0.098468999 0.11545336 -389.54029 0 183700 -389.54029 -389.54029 0.055757917 0.40265196 0.0050376376 -0.24041585 -389.54029 0 183800 -389.54029 -389.54029 3.0177229e-05 0.00019491643 -0.00024950832 0.00014512358 -389.54029 0 183812 -389.54029 -389.54029 0.00019052293 0.00089202773 -0.00062608753 0.00030562859 -389.54029 0 Loop time of 0.322253 on 1 procs for 441 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 = -389.539927198 -389.540292495 -389.540292495 Force two-norm initial, final = 0.13504 1.50585e-06 Force max component initial, final = 0.0817805 1.07725e-06 Final line search alpha, max atom move = 1 1.07725e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27004 | 0.27004 | 0.27004 | 0.0 | 83.80 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 3.80 Comm | 0.0099704 | 0.0099704 | 0.0099704 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.0295 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 183812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183812 -389.56696 -389.56696 -85.094555 -25.386816 -93.313781 -136.58307 -389.56696 0 183900 -389.56774 -389.56774 1.1863957 -0.95626001 0.70605776 3.8093894 -389.56774 0 184000 -389.56775 -389.56775 1.2995794 2.3756425 0.29888414 1.2242115 -389.56775 0 184100 -389.56775 -389.56775 -0.50729523 0.47217696 -1.0787566 -0.91530601 -389.56775 0 184200 -389.56775 -389.56775 -0.24481399 -0.72973088 -0.12685122 0.12214014 -389.56775 0 184300 -389.56775 -389.56775 -0.0092274628 -0.010615318 -0.0095536312 -0.0075134388 -389.56775 0 184400 -389.56775 -389.56775 -0.0010882659 -0.0013935203 -0.0010463742 -0.00082490304 -389.56775 0 184441 -389.56775 -389.56775 0.00021728382 -0.001102354 0.00030300689 0.0014511985 -389.56775 0 Loop time of 0.49419 on 1 procs for 629 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 = -389.566958663 -389.567749172 -389.567749172 Force two-norm initial, final = 0.234597 2.25738e-06 Force max component initial, final = 0.164941 1.7524e-06 Final line search alpha, max atom move = 1 1.7524e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41342 | 0.41342 | 0.41342 | 0.0 | 83.66 Neigh | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.53 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.11 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.13 Other | | 0.04721 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 184441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184441 -389.60477 -389.60477 -87.744597 24.153234 -121.58322 -165.80381 -389.60477 0 184500 -389.60585 -389.60585 -2.1337151 -9.0733013 3.3207914 -0.6486353 -389.60585 0 184600 -389.60586 -389.60586 0.19727777 0.12677211 0.10223613 0.36282508 -389.60586 0 184700 -389.60586 -389.60586 -0.010089807 -0.010879038 -0.0038064656 -0.015583918 -389.60586 0 184800 -389.60586 -389.60586 -7.9308185e-06 -0.00043452147 0.00040055279 1.0176218e-05 -389.60586 0 184900 -389.60586 -389.60586 1.4406029e-08 -1.3155019e-07 -1.1909992e-07 2.938682e-07 -389.60586 0 184991 -389.60586 -389.60586 -5.2727066e-09 -4.6695046e-09 -6.6702143e-09 -4.478401e-09 -389.60586 0 Loop time of 0.433863 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604773908 -389.605864375 -389.605864375 Force two-norm initial, final = 0.286049 1.49436e-11 Force max component initial, final = 0.200197 8.05295e-12 Final line search alpha, max atom move = 1 8.05295e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35991 | 0.35991 | 0.35991 | 0.0 | 82.95 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 4.60 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 3.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.13 Other | | 0.03993 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 184991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184991 -389.64838 -389.64838 -68.715616 110.60684 -138.6147 -178.13899 -389.64838 0 185000 -389.64933 -389.64933 -46.360027 -21.28504 -76.919729 -40.875311 -389.64933 0 185100 -389.64955 -389.64955 3.0027973 2.8987474 8.3949929 -2.2853483 -389.64955 0 185200 -389.64956 -389.64956 0.088715765 0.55341004 -0.27517364 -0.012089096 -389.64956 0 185300 -389.64956 -389.64956 -0.0027091723 0.1427137 -0.56569998 0.41485877 -389.64956 0 185400 -389.64956 -389.64956 0.033154526 0.076354323 0.027962741 -0.0048534853 -389.64956 0 185500 -389.64956 -389.64956 -0.0015057139 0.0017688666 -0.0036324576 -0.0026535507 -389.64956 0 185600 -389.64956 -389.64956 0.0007300149 0.0029661896 -0.0029546481 0.0021785033 -389.64956 0 185700 -389.64956 -389.64956 1.1949855e-07 1.1302348e-05 2.6914696e-06 -1.3635322e-05 -389.64956 0 185800 -389.64956 -389.64956 -1.3861915e-07 -2.0694819e-07 -1.2109915e-07 -8.7810132e-08 -389.64956 0 185845 -389.64956 -389.64956 -4.6465584e-09 -3.4980713e-08 -6.0406782e-09 2.7081716e-08 -389.64956 0 Loop time of 0.669639 on 1 procs for 854 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648377488 -389.649562353 -389.649562353 Force two-norm initial, final = 0.335601 5.65842e-11 Force max component initial, final = 0.215056 4.22212e-11 Final line search alpha, max atom move = 1 4.22212e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55161 | 0.55161 | 0.55161 | 0.0 | 82.37 Neigh | 0.034493 | 0.034493 | 0.034493 | 0.0 | 5.15 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 3.11 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.06174 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 98 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 : 185845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185845 -389.69105 -389.69105 -60.161701 171.78114 -151.23262 -201.03363 -389.69105 0 185900 -389.69214 -389.69214 0.38352946 11.722291 -9.0881117 -1.4835913 -389.69214 0 186000 -389.69217 -389.69217 -0.11675484 5.7279523 -5.3498335 -0.72838326 -389.69217 0 186100 -389.69217 -389.69217 -0.20521834 -1.1444161 0.95182107 -0.42305999 -389.69217 0 186200 -389.69217 -389.69217 0.042944427 0.0043951122 0.040824688 0.083613481 -389.69217 0 186300 -389.69217 -389.69217 0.0082420093 0.019068541 -0.0077567146 0.013414202 -389.69217 0 186400 -389.69217 -389.69217 -4.0632409e-06 -0.00015205876 -0.0001381617 0.00027803074 -389.69217 0 186500 -389.69217 -389.69217 1.3163012e-06 2.1521228e-06 4.7152923e-06 -2.9185114e-06 -389.69217 0 186600 -389.69217 -389.69217 -1.0370077e-07 8.4087408e-07 -1.4926115e-06 3.4063508e-07 -389.69217 0 186602 -389.69217 -389.69217 -2.0850082e-07 -2.1487523e-07 -1.9906903e-07 -2.1155819e-07 -389.69217 0 Loop time of 0.6031 on 1 procs for 757 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691047383 -389.692174405 -389.692174405 Force two-norm initial, final = 0.39138 5.81961e-10 Force max component initial, final = 0.242661 2.59304e-10 Final line search alpha, max atom move = 1 2.59304e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48542 | 0.48542 | 0.48542 | 0.0 | 80.49 Neigh | 0.043069 | 0.043069 | 0.043069 | 0.0 | 7.14 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 3.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.05444 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 111 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 : 186602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186602 -389.72575 -389.72575 -62.626718 194.20764 -161.17316 -220.91464 -389.72575 0 186700 -389.72661 -389.72661 5.0113982 10.953054 2.5726913 1.5084498 -389.72661 0 186800 -389.72662 -389.72662 -0.57627592 -1.4895795 -0.24315842 0.0039101486 -389.72662 0 186900 -389.72662 -389.72662 -0.44045086 -0.12288964 -0.63191764 -0.56654529 -389.72662 0 187000 -389.72662 -389.72662 -0.030552958 -0.020453292 -0.037629524 -0.033576059 -389.72662 0 187100 -389.72662 -389.72662 0.0016865135 0.0022982602 -0.00018326064 0.0029445408 -389.72662 0 187200 -389.72662 -389.72662 -5.2446446e-05 4.9757662e-05 -0.00025337441 4.6277408e-05 -389.72662 0 187300 -389.72662 -389.72662 5.3170624e-07 8.929905e-06 -9.9614077e-06 2.6266214e-06 -389.72662 0 187400 -389.72662 -389.72662 1.0680447e-07 2.3387791e-07 -5.1835975e-08 1.3837147e-07 -389.72662 0 187500 -389.72662 -389.72662 3.4324393e-10 1.819467e-10 1.7401792e-09 -8.9239416e-10 -389.72662 0 187564 -389.72662 -389.72662 -1.8898192e-10 -7.0830555e-10 3.9742783e-10 -2.5606802e-10 -389.72662 0 Loop time of 0.720069 on 1 procs for 962 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 = -389.725750801 -389.726620968 -389.726620968 Force two-norm initial, final = 0.419143 2.35057e-12 Force max component initial, final = 0.266624 8.5462e-13 Final line search alpha, max atom move = 1 8.5462e-13 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59466 | 0.59466 | 0.59466 | 0.0 | 82.58 Neigh | 0.037113 | 0.037113 | 0.037113 | 0.0 | 5.15 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 3.09 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.06507 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 187564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187564 -389.74513 -389.74513 -57.932224 189.78307 -164.99637 -198.58338 -389.74513 0 187600 -389.74549 -389.74549 -0.7890649 -0.51386892 -2.207219 0.35389325 -389.74549 0 187700 -389.74553 -389.74553 -0.23796753 -0.1803516 -0.76089982 0.22734882 -389.74553 0 187800 -389.74553 -389.74553 -0.18826728 -0.3767682 -0.48660666 0.29857304 -389.74553 0 187900 -389.74553 -389.74553 0.0078531307 0.0079070927 0.0041652944 0.011487005 -389.74553 0 188000 -389.74553 -389.74553 3.0863396e-05 4.2877788e-05 0.0001451667 -9.5454304e-05 -389.74553 0 188071 -389.74553 -389.74553 1.5006086e-06 -1.3297488e-05 2.4373196e-05 -6.5738825e-06 -389.74553 0 Loop time of 0.383987 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.745130061 -389.745531265 -389.745531265 Force two-norm initial, final = 0.391593 3.46096e-08 Force max component initial, final = 0.23964 2.94126e-08 Final line search alpha, max atom move = 1 2.94126e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32325 | 0.32325 | 0.32325 | 0.0 | 84.18 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.44 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 2.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.13 Other | | 0.03547 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 188071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188071 -389.74175 -389.74175 -28.688978 169.83564 -156.09232 -99.810255 -389.74175 0 188100 -389.7418 -389.7418 14.448657 6.3133215 13.874037 23.158611 -389.7418 0 188200 -389.74181 -389.74181 0.0036819019 -0.030409197 -0.055922369 0.097377272 -389.74181 0 188300 -389.74181 -389.74181 0.025362283 0.020796588 0.031559255 0.023731005 -389.74181 0 188400 -389.74181 -389.74181 7.7792762e-05 -0.0012663118 0.00012895596 0.0013707341 -389.74181 0 188500 -389.74181 -389.74181 5.6553761e-07 5.7813571e-07 5.5925738e-07 5.5921973e-07 -389.74181 0 188600 -389.74181 -389.74181 6.8643436e-09 8.3692679e-09 5.7106087e-09 6.513154e-09 -389.74181 0 188620 -389.74181 -389.74181 -2.0731053e-08 -2.5944655e-08 -1.46468e-08 -2.1601704e-08 -389.74181 0 Loop time of 0.4053 on 1 procs for 549 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 = -389.741749889 -389.741812845 -389.741812845 Force two-norm initial, final = 0.303871 4.6909e-11 Force max component initial, final = 0.204926 3.12997e-11 Final line search alpha, max atom move = 1 3.12997e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34372 | 0.34372 | 0.34372 | 0.0 | 84.81 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 2.81 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 2.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.13 Other | | 0.03752 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 188620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188620 -389.71009 -389.71009 32.517013 140.47665 -128.32004 85.394432 -389.71009 0 188700 -389.71068 -389.71068 1.6071449 -1.89356 4.6684641 2.0465307 -389.71068 0 188800 -389.71069 -389.71069 1.3103111 -0.084891578 2.3129324 1.7028924 -389.71069 0 188900 -389.71069 -389.71069 -0.074774459 0.092999428 -0.72695841 0.40963561 -389.71069 0 189000 -389.71069 -389.71069 0.0045173625 0.020212861 0.02868342 -0.035344194 -389.71069 0 189100 -389.71069 -389.71069 0.0031588269 0.00424329 -0.0088019603 0.014035151 -389.71069 0 189200 -389.71069 -389.71069 0.00010642586 -7.9744008e-05 0.00012906478 0.00026995681 -389.71069 0 189300 -389.71069 -389.71069 1.977147e-05 3.3214622e-05 5.0692562e-05 -2.4592775e-05 -389.71069 0 189400 -389.71069 -389.71069 1.9657644e-06 8.48557e-06 -2.8306372e-06 2.4236027e-07 -389.71069 0 189500 -389.71069 -389.71069 -1.116204e-09 -7.0972994e-11 -2.218944e-09 -1.0586949e-09 -389.71069 0 189532 -389.71069 -389.71069 2.2404079e-09 -4.2838832e-10 1.9012102e-09 5.2484017e-09 -389.71069 0 Loop time of 0.724583 on 1 procs for 912 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 = -389.710086023 -389.710688025 -389.710688025 Force two-norm initial, final = 0.274492 6.95581e-12 Force max component initial, final = 0.169494 6.33256e-12 Final line search alpha, max atom move = 1 6.33256e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61751 | 0.61751 | 0.61751 | 0.0 | 85.22 Neigh | 0.014892 | 0.014892 | 0.014892 | 0.0 | 2.06 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.96 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.13 Other | | 0.06958 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 189532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189532 -389.64981 -389.64981 120.79698 107.64792 -83.227407 337.97044 -389.64981 0 189600 -389.65234 -389.65234 6.3918602 19.662924 -9.7463029 9.2589599 -389.65234 0 189700 -389.65236 -389.65236 0.51532947 0.11832002 0.47071314 0.95695525 -389.65236 0 189800 -389.65236 -389.65236 -1.3451627 -1.6413984 -0.87057193 -1.5235177 -389.65236 0 189900 -389.65236 -389.65236 0.93170919 1.8711548 0.45633763 0.46763514 -389.65236 0 190000 -389.65236 -389.65236 -0.14464445 0.1128557 -0.20099447 -0.34579458 -389.65236 0 190100 -389.65236 -389.65236 -0.12929286 -0.22961832 -0.4029358 0.24467555 -389.65236 0 190200 -389.65236 -389.65236 0.075730528 0.064275224 0.070897674 0.092018685 -389.65236 0 190300 -389.65236 -389.65236 -0.0030265353 -0.0091484591 0.0011134208 -0.0010445677 -389.65236 0 190400 -389.65236 -389.65236 -4.5923983e-05 -3.2990974e-06 -7.036004e-05 -6.411281e-05 -389.65236 0 190500 -389.65236 -389.65236 6.3135382e-07 1.56639e-06 1.0395411e-06 -7.1186966e-07 -389.65236 0 190600 -389.65236 -389.65236 -2.6059752e-09 -4.923032e-09 7.9732326e-09 -1.0868126e-08 -389.65236 0 190661 -389.65236 -389.65236 -1.5485811e-10 -2.1729201e-09 -4.9903383e-12 1.7133361e-09 -389.65236 0 Loop time of 0.873056 on 1 procs for 1129 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 = -389.649809709 -389.652358719 -389.652358719 Force two-norm initial, final = 0.488441 4.30446e-12 Force max component initial, final = 0.407813 2.6225e-12 Final line search alpha, max atom move = 1 2.6225e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73469 | 0.73469 | 0.73469 | 0.0 | 84.15 Neigh | 0.02777 | 0.02777 | 0.02777 | 0.0 | 3.18 Comm | 0.026591 | 0.026591 | 0.026591 | 0.0 | 3.05 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.12 Other | | 0.08272 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 76 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 : 190661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190661 -389.56753 -389.56753 218.21203 75.17661 -35.900757 615.36023 -389.56753 0 190700 -389.57277 -389.57277 -15.951723 -19.22266 11.70399 -40.336499 -389.57277 0 190800 -389.5731 -389.5731 -9.0575853 -6.3009758 -7.0845959 -13.787184 -389.5731 0 190900 -389.57312 -389.57312 -0.1465043 0.27342272 -0.25419656 -0.45873906 -389.57312 0 191000 -389.57312 -389.57312 0.304234 0.54346989 0.056312168 0.31291994 -389.57312 0 191100 -389.57312 -389.57312 -0.00027632979 -0.00066566726 -0.00079001436 0.00062669225 -389.57312 0 191200 -389.57312 -389.57312 -6.1331239e-07 2.3209097e-05 -2.4151708e-05 -8.9732638e-07 -389.57312 0 191216 -389.57312 -389.57312 -1.9358036e-06 -6.0933536e-06 -2.2217337e-06 2.5076764e-06 -389.57312 0 Loop time of 0.462843 on 1 procs for 555 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 = -389.56752976 -389.573124029 -389.573124029 Force two-norm initial, final = 0.808533 2.32434e-08 Force max component initial, final = 0.742693 7.3574e-09 Final line search alpha, max atom move = 1 7.3574e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35877 | 0.35877 | 0.35877 | 0.0 | 77.51 Neigh | 0.046961 | 0.046961 | 0.046961 | 0.0 | 10.15 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 3.45 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.0405 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 120 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 : 191216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191216 -389.47466 -389.47466 289.00904 32.800579 -8.433919 842.66046 -389.47466 0 191300 -389.48294 -389.48294 -115.41584 -124.00872 -92.564968 -129.67382 -389.48294 0 191400 -389.48307 -389.48307 1.0902033 1.1549146 1.8748328 0.24086237 -389.48307 0 191500 -389.48308 -389.48308 0.044211612 0.11178482 -0.12689326 0.14774327 -389.48308 0 191600 -389.48308 -389.48308 -0.1331771 -0.22895894 -0.052994469 -0.1175779 -389.48308 0 191700 -389.48308 -389.48308 -0.010893591 -0.0091109279 -0.0079426654 -0.015627179 -389.48308 0 191800 -389.48308 -389.48308 -0.0003265127 -0.00028695281 -0.00028308723 -0.00040949805 -389.48308 0 191900 -389.48308 -389.48308 -8.9644199e-06 -9.4372259e-06 -4.478596e-05 2.7329927e-05 -389.48308 0 192000 -389.48308 -389.48308 2.971795e-07 5.363868e-07 5.4456117e-07 -1.8940948e-07 -389.48308 0 192056 -389.48308 -389.48308 -1.9859133e-09 -2.5534024e-09 -2.9159456e-09 -4.883919e-10 -389.48308 0 Loop time of 0.642007 on 1 procs for 840 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 = -389.474658388 -389.483078024 -389.483078024 Force two-norm initial, final = 1.08019 6.95665e-12 Force max component initial, final = 1.01743 3.52235e-12 Final line search alpha, max atom move = 1 3.52235e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53214 | 0.53214 | 0.53214 | 0.0 | 82.89 Neigh | 0.031053 | 0.031053 | 0.031053 | 0.0 | 4.84 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 3.03 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.05841 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 192056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192056 -389.38174 -389.38174 315.5259 -12.189746 2.8725098 955.89495 -389.38174 0 192100 -389.39087 -389.39087 -35.562671 -102.86147 7.6798485 -11.506386 -389.39087 0 192200 -389.39138 -389.39138 5.021256 -12.168446 16.673799 10.558416 -389.39138 0 192300 -389.39139 -389.39139 -3.2793907 -1.352986 -2.8633616 -5.6218247 -389.39139 0 192400 -389.39139 -389.39139 0.44412352 1.1713063 0.15011158 0.010952654 -389.39139 0 192500 -389.39139 -389.39139 -0.00029531331 0.00093339056 -0.0010464427 -0.00077288777 -389.39139 0 192600 -389.39139 -389.39139 5.8879861e-07 3.3845252e-05 -1.2864035e-05 -1.9214821e-05 -389.39139 0 192700 -389.39139 -389.39139 2.5486113e-08 8.8255173e-07 3.6141026e-07 -1.1675036e-06 -389.39139 0 192744 -389.39139 -389.39139 2.9565836e-08 1.7352857e-08 2.621102e-08 4.5133631e-08 -389.39139 0 Loop time of 0.537671 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381742201 -389.391390217 -389.391390217 Force two-norm initial, final = 1.2153 1.89577e-10 Force max component initial, final = 1.15475 5.45215e-11 Final line search alpha, max atom move = 1 5.45215e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.436 | 0.436 | 0.436 | 0.0 | 81.09 Neigh | 0.036019 | 0.036019 | 0.036019 | 0.0 | 6.70 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 3.17 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.11 Other | | 0.04787 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192744 -389.2951 -389.2951 317.27173 -26.479266 21.756998 956.53746 -389.2951 0 192800 -389.30408 -389.30408 -19.908955 -72.2487 12.962807 -0.44097321 -389.30408 0 192900 -389.30428 -389.30428 1.5059277 2.053909 8.1065664 -5.6426925 -389.30428 0 193000 -389.30428 -389.30428 -0.20340241 -0.62720992 0.30485129 -0.28784861 -389.30428 0 193100 -389.30429 -389.30429 0.092742933 0.35771341 -0.12193818 0.042453571 -389.30429 0 193200 -389.30429 -389.30429 0.031959322 -0.030007645 0.12225433 0.0036312787 -389.30429 0 193300 -389.30429 -389.30429 -4.4398605e-05 -8.6076536e-05 -3.9161464e-05 -7.9578134e-06 -389.30429 0 193400 -389.30429 -389.30429 -5.4981052e-06 2.0155802e-05 -1.40383e-05 -2.2611817e-05 -389.30429 0 193500 -389.30429 -389.30429 1.1915214e-08 1.5791882e-08 2.1875756e-08 -1.9219975e-09 -389.30429 0 193564 -389.30429 -389.30429 -7.1485251e-09 -9.1011957e-09 -9.4312449e-09 -2.9131348e-09 -389.30429 0 Loop time of 0.623369 on 1 procs for 820 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295103565 -389.304285342 -389.304285342 Force two-norm initial, final = 1.21419 2.15215e-11 Force max component initial, final = 1.1562 1.14055e-11 Final line search alpha, max atom move = 1 1.14055e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5143 | 0.5143 | 0.5143 | 0.0 | 82.50 Neigh | 0.032603 | 0.032603 | 0.032603 | 0.0 | 5.23 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.05629 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 85 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 : 193564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193564 -389.21734 -389.21734 292.55641 -36.21218 33.424342 880.45707 -389.21734 0 193600 -389.22449 -389.22449 39.903238 19.556272 63.614679 36.538763 -389.22449 0 193700 -389.22501 -389.22501 1.6431663 2.6299613 -0.11362027 2.413158 -389.22501 0 193800 -389.22503 -389.22503 0.48400762 1.7074866 0.99118805 -1.2466518 -389.22503 0 193900 -389.22503 -389.22503 -0.10014931 -0.090123301 -0.034831448 -0.17549319 -389.22503 0 194000 -389.22503 -389.22503 0.03340435 0.029485465 0.046372552 0.024355034 -389.22503 0 194045 -389.22503 -389.22503 0.041613336 0.042376339 0.069964872 0.012498796 -389.22503 0 Loop time of 0.379328 on 1 procs for 481 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217344455 -389.225028959 -389.225028959 Force two-norm initial, final = 1.11912 0.000100534 Force max component initial, final = 1.06484 8.46547e-05 Final line search alpha, max atom move = 1 8.46547e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30362 | 0.30362 | 0.30362 | 0.0 | 80.04 Neigh | 0.029482 | 0.029482 | 0.029482 | 0.0 | 7.77 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 3.22 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.12 Other | | 0.03344 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 194045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194045 -389.14802 -389.14802 231.52571 -82.2068 16.504879 760.27906 -389.14802 0 194100 -389.15349 -389.15349 43.749841 17.251265 72.753078 41.24518 -389.15349 0 194200 -389.15379 -389.15379 -1.5562556 -2.744154 -0.027445171 -1.8971675 -389.15379 0 194300 -389.15379 -389.15379 0.32739926 -0.58844078 1.1060482 0.4645904 -389.15379 0 194400 -389.15379 -389.15379 -0.20689159 -0.16144654 -0.26996639 -0.18926183 -389.15379 0 194500 -389.15379 -389.15379 -0.014018941 -0.025111197 -0.016313181 -0.00063244486 -389.15379 0 194570 -389.15379 -389.15379 -0.021401046 -0.01868993 -0.025708999 -0.01980421 -389.15379 0 Loop time of 0.42007 on 1 procs for 525 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 = -389.148023565 -389.153792954 -389.153792954 Force two-norm initial, final = 0.971595 4.53671e-05 Force max component initial, final = 0.91996 3.11201e-05 Final line search alpha, max atom move = 1 3.11201e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3426 | 0.3426 | 0.3426 | 0.0 | 81.56 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 5.99 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 3.13 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03856 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 194570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194570 -389.08534 -389.08534 173.56884 -113.06654 -6.3772747 640.15033 -389.08534 0 194600 -389.08911 -389.08911 -0.60625998 -39.609143 26.247558 11.542805 -389.08911 0 194700 -389.08951 -389.08951 0.79091121 1.0299496 0.21919197 1.123592 -389.08951 0 194800 -389.08951 -389.08951 1.0447616 2.6177873 1.9548752 -1.4383777 -389.08951 0 194900 -389.08951 -389.08951 0.31973245 0.31602607 0.65887216 -0.015700879 -389.08951 0 195000 -389.08951 -389.08951 0.024598883 0.036043038 -0.041946645 0.079700257 -389.08951 0 195013 -389.08951 -389.08951 -0.035221131 -0.033462755 -0.040418102 -0.031782536 -389.08951 0 Loop time of 0.379212 on 1 procs for 443 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 = -389.085340752 -389.089510987 -389.089510987 Force two-norm initial, final = 0.825987 9.99767e-05 Force max component initial, final = 0.774916 4.89419e-05 Final line search alpha, max atom move = 1 4.89419e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29103 | 0.29103 | 0.29103 | 0.0 | 76.75 Neigh | 0.04151 | 0.04151 | 0.04151 | 0.0 | 10.95 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.38 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.11 Other | | 0.03335 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 195013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195013 -389.0298 -389.0298 152.1324 -75.413554 -12.184835 543.9956 -389.0298 0 195100 -389.03283 -389.03283 -14.539416 -13.421032 -27.505232 -2.6919826 -389.03283 0 195200 -389.03288 -389.03288 0.29129337 0.47653931 2.1058177 -1.7084769 -389.03288 0 195300 -389.03288 -389.03288 -0.099624908 0.18309793 -0.4953339 0.013361243 -389.03288 0 195400 -389.03288 -389.03288 0.28531837 -0.055693635 -0.47650747 1.3881562 -389.03288 0 195500 -389.03288 -389.03288 0.021175479 0.0052722599 0.063477089 -0.0052229107 -389.03288 0 195600 -389.03288 -389.03288 0.00025375547 0.00016328202 0.00021879597 0.00037918842 -389.03288 0 195700 -389.03288 -389.03288 6.2191021e-05 -0.00014441991 -5.6369806e-05 0.00038736278 -389.03288 0 195714 -389.03288 -389.03288 1.6654099e-06 1.8555275e-08 7.3350621e-06 -2.3573878e-06 -389.03288 0 Loop time of 0.532797 on 1 procs for 701 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 = -389.029802698 -389.032875846 -389.032875846 Force two-norm initial, final = 0.698366 3.12616e-08 Force max component initial, final = 0.658734 8.88475e-09 Final line search alpha, max atom move = 1 8.88475e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43282 | 0.43282 | 0.43282 | 0.0 | 81.24 Neigh | 0.032103 | 0.032103 | 0.032103 | 0.0 | 6.03 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 3.25 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.13 Other | | 0.04974 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 195714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195714 -388.98415 -388.98415 148.41608 -0.23595077 -11.623198 457.10738 -388.98415 0 195800 -388.98635 -388.98635 -2.2600633 -5.8044968 4.8575619 -5.8332549 -388.98635 0 195900 -388.98637 -388.98637 -0.10974778 -0.60302481 -0.5842552 0.85803668 -388.98637 0 196000 -388.98637 -388.98637 0.37616942 0.79082169 0.10235221 0.23533437 -388.98637 0 196100 -388.98637 -388.98637 -0.10203263 -0.097811453 -0.085846781 -0.12243967 -388.98637 0 196200 -388.98637 -388.98637 -0.035948729 -0.016060477 -0.090993567 -0.00079214446 -388.98637 0 196300 -388.98637 -388.98637 -0.0012895107 0.003169572 -0.0010575589 -0.0059805451 -388.98637 0 196310 -388.98637 -388.98637 -0.0017923264 -0.0039270376 0.00018208974 -0.0016320314 -388.98637 0 Loop time of 0.464465 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 = -388.984151266 -388.98637303 -388.98637303 Force two-norm initial, final = 0.581305 8.31596e-06 Force max component initial, final = 0.553686 4.75808e-06 Final line search alpha, max atom move = 1 4.75808e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37973 | 0.37973 | 0.37973 | 0.0 | 81.76 Neigh | 0.02551 | 0.02551 | 0.02551 | 0.0 | 5.49 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04374 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 196310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196310 -388.9511 -388.9511 138.24431 66.05562 -15.278334 363.95563 -388.9511 0 196400 -388.95254 -388.95254 0.78363445 0.22680145 1.0294891 1.0946128 -388.95254 0 196500 -388.95255 -388.95255 0.10325249 -0.9099988 0.41756166 0.80219461 -388.95255 0 196600 -388.95255 -388.95255 0.014259223 0.040051611 0.032017735 -0.029291679 -388.95255 0 196700 -388.95255 -388.95255 0.00015592427 0.0032587709 -0.0027944157 3.417546e-06 -388.95255 0 196737 -388.95255 -388.95255 2.7058237e-06 -0.00010483554 -0.00017874121 0.00029169422 -388.95255 0 Loop time of 0.34375 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951098192 -388.952549112 -388.952549112 Force two-norm initial, final = 0.469338 4.37621e-07 Force max component initial, final = 0.440983 3.53443e-07 Final line search alpha, max atom move = 1 3.53443e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27015 | 0.27015 | 0.27015 | 0.0 | 78.59 Neigh | 0.031235 | 0.031235 | 0.031235 | 0.0 | 9.09 Comm | 0.011323 | 0.011323 | 0.011323 | 0.0 | 3.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.03057 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 196737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196737 -388.93153 -388.93153 115.13984 102.92711 -18.749112 261.24151 -388.93153 0 196800 -388.93226 -388.93226 -40.913767 -61.847776 -75.780827 14.887301 -388.93226 0 196900 -388.93229 -388.93229 0.077398382 0.18365398 0.48738265 -0.43884148 -388.93229 0 197000 -388.93229 -388.93229 0.16181507 0.29117086 0.016455966 0.17781839 -388.93229 0 197100 -388.93229 -388.93229 0.0050999937 0.010195161 0.0067407386 -0.0016359188 -388.93229 0 197200 -388.93229 -388.93229 3.6197875e-06 6.621268e-05 -2.6862862e-06 -5.2667031e-05 -388.93229 0 197247 -388.93229 -388.93229 -5.6832216e-06 1.3996636e-06 -7.312354e-06 -1.1136974e-05 -388.93229 0 Loop time of 0.378496 on 1 procs for 510 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 = -388.93152622 -388.932291414 -388.932291414 Force two-norm initial, final = 0.354534 6.97279e-08 Force max component initial, final = 0.316618 1.55323e-08 Final line search alpha, max atom move = 1 1.55323e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30679 | 0.30679 | 0.30679 | 0.0 | 81.06 Neigh | 0.025373 | 0.025373 | 0.025373 | 0.0 | 6.70 Comm | 0.012108 | 0.012108 | 0.012108 | 0.0 | 3.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.12 Other | | 0.03369 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 197247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197247 -388.92322 -388.92322 68.387648 77.117273 -16.763871 144.80954 -388.92322 0 197300 -388.92345 -388.92345 -2.5076818 -0.57360493 -6.8922982 -0.057142215 -388.92345 0 197400 -388.92346 -388.92346 0.44309323 0.69705622 0.93129775 -0.29907428 -388.92346 0 197500 -388.92346 -388.92346 0.019429547 0.01649879 0.33112919 -0.28933934 -388.92346 0 197600 -388.92346 -388.92346 -0.12063043 0.45253242 -0.99862432 0.1842006 -388.92346 0 197700 -388.92346 -388.92346 0.025049799 0.024829118 0.021934047 0.028386234 -388.92346 0 197800 -388.92346 -388.92346 -0.025362144 -0.030687855 -0.025931134 -0.019467442 -388.92346 0 197858 -388.92346 -388.92346 0.0028878688 0.0050164083 0.0018490027 0.0017981954 -388.92346 0 Loop time of 0.453167 on 1 procs for 611 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 = -388.92322421 -388.923457614 -388.923457614 Force two-norm initial, final = 0.206466 7.2292e-06 Force max component initial, final = 0.175544 6.08161e-06 Final line search alpha, max atom move = 1 6.08161e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38435 | 0.38435 | 0.38435 | 0.0 | 84.81 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 2.54 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 3.01 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.04298 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 197858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197858 -388.92249 -388.92249 11.136522 16.929309 -9.7894565 26.269715 -388.92249 0 197900 -388.92249 -388.92249 -0.16727557 -0.042244275 -0.10248921 -0.35709322 -388.92249 0 198000 -388.92249 -388.92249 -0.0545768 0.21261053 -0.27792519 -0.098415739 -388.92249 0 198100 -388.92249 -388.92249 0.075068225 0.10943184 0.0398069 0.075965938 -388.92249 0 198200 -388.92249 -388.92249 -0.068387099 -0.049072541 -0.12149254 -0.034596215 -388.92249 0 198259 -388.92249 -388.92249 -0.0011535626 -0.00096535904 -0.0011466205 -0.0013487083 -388.92249 0 Loop time of 0.294533 on 1 procs for 401 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 = -388.922485295 -388.922490725 -388.922490725 Force two-norm initial, final = 0.0402437 3.10979e-06 Force max component initial, final = 0.0318494 1.63518e-06 Final line search alpha, max atom move = 1 1.63518e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25432 | 0.25432 | 0.25432 | 0.0 | 86.35 Neigh | 0.0025198 | 0.0025198 | 0.0025198 | 0.0 | 0.86 Comm | 0.0086319 | 0.0086319 | 0.0086319 | 0.0 | 2.93 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.12 Other | | 0.02862 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198259 -388.92871 -388.92871 -44.84062 -39.365058 -3.7219322 -91.43487 -388.92871 0 198300 -388.92882 -388.92882 -1.5668553 -1.3953941 6.6473718 -9.9525436 -388.92882 0 198400 -388.92883 -388.92883 0.071130148 -0.61117953 1.2393875 -0.41481752 -388.92883 0 198500 -388.92883 -388.92883 0.028154027 0.22707194 -0.40903401 0.26642415 -388.92883 0 198600 -388.92883 -388.92883 -0.026601729 -0.12233921 0.10283587 -0.060301841 -388.92883 0 198700 -388.92883 -388.92883 -0.0073844484 -0.011300747 -0.005293223 -0.0055593756 -388.92883 0 198779 -388.92883 -388.92883 -0.00028448756 -0.00021603791 -0.00016632779 -0.00047109696 -388.92883 0 Loop time of 0.388544 on 1 procs for 520 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 = -388.928710925 -388.928826717 -388.928826717 Force two-norm initial, final = 0.126326 6.97078e-07 Force max component initial, final = 0.110858 5.71157e-07 Final line search alpha, max atom move = 1 5.71157e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32261 | 0.32261 | 0.32261 | 0.0 | 83.03 Neigh | 0.017636 | 0.017636 | 0.017636 | 0.0 | 4.54 Comm | 0.012029 | 0.012029 | 0.012029 | 0.0 | 3.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.13 Other | | 0.03568 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 198779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198779 -388.94514 -388.94514 -99.765587 -79.52253 -4.6410728 -215.13316 -388.94514 0 198800 -388.94563 -388.94563 -6.5054192 -2.7842046 0.85180704 -17.58386 -388.94563 0 198900 -388.94571 -388.94571 -22.008053 -8.8652029 -10.530014 -46.628942 -388.94571 0 199000 -388.94572 -388.94572 -0.48379995 -2.7350416 -1.8912999 3.1749416 -388.94572 0 199100 -388.94572 -388.94572 -0.11367934 -0.21572464 -0.18144181 0.056128417 -388.94572 0 199200 -388.94572 -388.94572 -0.037998027 -0.050428448 -0.018853932 -0.044711701 -388.94572 0 199300 -388.94572 -388.94572 -0.0072508483 0.018325387 -0.005892922 -0.03418501 -388.94572 0 199400 -388.94572 -388.94572 -0.011800707 -0.007756465 -0.015069219 -0.012576438 -388.94572 0 199500 -388.94572 -388.94572 0.077068734 0.073021685 0.091305384 0.066879134 -388.94572 0 199600 -388.94572 -388.94572 6.927944e-05 -0.00047921292 -0.00058339353 0.0012704448 -388.94572 0 199700 -388.94572 -388.94572 3.4336382e-06 -8.2280656e-06 -1.204075e-06 1.9733055e-05 -388.94572 0 199800 -388.94572 -388.94572 2.5327506e-09 -1.7900769e-08 5.2169102e-08 -2.6670081e-08 -388.94572 0 199900 -388.94572 -388.94572 -1.7245051e-09 -4.2095621e-09 -1.0700431e-08 9.7364772e-09 -388.94572 0 199988 -388.94572 -388.94572 -1.7407646e-09 -2.2887973e-09 -2.1631057e-09 -7.7039092e-10 -388.94572 0 Loop time of 0.925578 on 1 procs for 1209 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 = -388.945141209 -388.94572354 -388.94572354 Force two-norm initial, final = 0.289571 4.76519e-12 Force max component initial, final = 0.26081 2.77433e-12 Final line search alpha, max atom move = 1 2.77433e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76404 | 0.76404 | 0.76404 | 0.0 | 82.55 Neigh | 0.042425 | 0.042425 | 0.042425 | 0.0 | 4.58 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 3.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.13 Other | | 0.08738 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 199988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199988 -388.97491 -388.97491 -135.29021 -66.090573 -10.868312 -328.91174 -388.97491 0 200000 -388.97587 -388.97587 4.9165589 5.5402034 14.892286 -5.682813 -388.97587 0 200100 -388.97619 -388.97619 1.6432708 1.1625694 1.4260855 2.3411576 -388.97619 0 200200 -388.97619 -388.97619 0.47458208 0.97780518 0.0028128805 0.44312817 -388.97619 0 200300 -388.97619 -388.97619 -0.22702393 -0.89884492 0.072639746 0.14513339 -388.97619 0 200400 -388.97619 -388.97619 0.079281412 0.38281521 -0.45663556 0.31166459 -388.97619 0 200500 -388.97619 -388.97619 0.0019013239 -0.00032828035 0.0055827251 0.00044952684 -388.97619 0 200600 -388.97619 -388.97619 0.00018562952 0.00052955212 0.00026218559 -0.00023484917 -388.97619 0 200700 -388.97619 -388.97619 5.3286732e-08 -1.2917464e-07 7.2974361e-08 2.1606047e-07 -388.97619 0 200706 -388.97619 -388.97619 -1.0555659e-05 -2.3551938e-05 -1.6285237e-05 8.1701994e-06 -388.97619 0 Loop time of 0.563791 on 1 procs for 718 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974906226 -388.976190548 -388.976190548 Force two-norm initial, final = 0.424288 3.62052e-08 Force max component initial, final = 0.398664 2.85399e-08 Final line search alpha, max atom move = 1 2.85399e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46428 | 0.46428 | 0.46428 | 0.0 | 82.35 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 4.58 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 3.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05479 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 200706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200706 -389.01794 -389.01794 -145.45512 -8.9797597 -17.563994 -409.82161 -389.01794 0 200800 -389.01986 -389.01986 3.8821927 -1.6200159 -0.84598562 14.11258 -389.01986 0 200900 -389.01992 -389.01992 2.0876571 5.6712226 0.095080037 0.49666857 -389.01992 0 201000 -389.01992 -389.01992 0.072135727 -0.27861146 -0.022722444 0.51774109 -389.01992 0 201100 -389.01992 -389.01992 -0.085698676 -0.086158571 -0.067600587 -0.10333687 -389.01992 0 201200 -389.01992 -389.01992 -7.0385119e-05 0.00039555042 -0.00038086977 -0.00022583601 -389.01992 0 201221 -389.01992 -389.01992 -0.00012382617 -0.00015166866 -9.5343938e-05 -0.00012446592 -389.01992 0 Loop time of 0.420956 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017937055 -389.019919224 -389.019919224 Force two-norm initial, final = 0.520615 3.34328e-07 Force max component initial, final = 0.496593 1.83728e-07 Final line search alpha, max atom move = 1 1.83728e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32251 | 0.32251 | 0.32251 | 0.0 | 76.61 Neigh | 0.045766 | 0.045766 | 0.045766 | 0.0 | 10.87 Comm | 0.014518 | 0.014518 | 0.014518 | 0.0 | 3.45 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.12 Other | | 0.0376 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 201221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201221 -389.0713 -389.0713 -134.88561 73.968701 -16.698966 -461.92657 -389.0713 0 201300 -389.07387 -389.07387 6.5828716 7.3761574 2.4143595 9.9580979 -389.07387 0 201400 -389.07389 -389.07389 -3.1297592 -4.9900266 -2.5753359 -1.8239153 -389.07389 0 201500 -389.0739 -389.0739 -1.695979 -3.5929326 -2.1261906 0.63118629 -389.0739 0 201600 -389.0739 -389.0739 -0.047343769 -1.1403597 0.25359134 0.74473706 -389.0739 0 201700 -389.0739 -389.0739 -0.56865222 -0.41992172 -0.13118913 -1.1548458 -389.0739 0 201800 -389.0739 -389.0739 -0.025589973 0.28138521 -0.23543713 -0.122718 -389.0739 0 201900 -389.0739 -389.0739 -0.0051208884 0.21022595 0.041331066 -0.26691968 -389.0739 0 202000 -389.0739 -389.0739 -0.0091980399 -0.009520515 -0.0076093957 -0.010464209 -389.0739 0 202100 -389.0739 -389.0739 -4.9937143e-05 -0.00043222045 0.00058675512 -0.00030434609 -389.0739 0 202200 -389.0739 -389.0739 -9.617311e-07 -8.5231782e-07 -1.0913594e-06 -9.4151608e-07 -389.0739 0 202282 -389.0739 -389.0739 2.8268216e-08 5.4822014e-08 -2.0507638e-09 3.2033397e-08 -389.0739 0 Loop time of 0.808522 on 1 procs for 1061 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 = -389.071297896 -389.073898572 -389.073898572 Force two-norm initial, final = 0.595813 7.73085e-11 Force max component initial, final = 0.559563 6.63872e-11 Final line search alpha, max atom move = 1 6.63872e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67654 | 0.67654 | 0.67654 | 0.0 | 83.68 Neigh | 0.027172 | 0.027172 | 0.027172 | 0.0 | 3.36 Comm | 0.024848 | 0.024848 | 0.024848 | 0.0 | 3.07 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.13 Other | | 0.07867 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 202282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202282 -389.13119 -389.13119 -135.65252 130.88442 -14.110534 -523.73143 -389.13119 0 202300 -389.13414 -389.13414 54.558368 74.01124 25.286797 64.377067 -389.13414 0 202400 -389.13457 -389.13457 -4.5017919 -7.8912394 7.7162743 -13.33041 -389.13457 0 202500 -389.13458 -389.13458 1.2653766 -0.24985736 1.6014991 2.4444879 -389.13458 0 202600 -389.13458 -389.13458 0.039918411 0.047442285 0.15959898 -0.087286036 -389.13458 0 202626 -389.13458 -389.13458 0.00667533 0.0059712242 0.0076661501 0.0063886158 -389.13458 0 Loop time of 0.296533 on 1 procs for 344 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131190791 -389.134583745 -389.134583745 Force two-norm initial, final = 0.68698 2.82666e-05 Force max component initial, final = 0.63425 9.28161e-06 Final line search alpha, max atom move = 1 9.28161e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22833 | 0.22833 | 0.22833 | 0.0 | 77.00 Neigh | 0.031018 | 0.031018 | 0.031018 | 0.0 | 10.46 Comm | 0.0099382 | 0.0099382 | 0.0099382 | 0.0 | 3.35 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.12 Other | | 0.02684 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 202626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202626 -389.19576 -389.19576 -187.99189 109.59518 -24.687243 -648.8836 -389.19576 0 202700 -389.20048 -389.20048 -1.0068893 17.97904 -4.9495032 -16.050205 -389.20048 0 202800 -389.20065 -389.20065 0.76815346 0.26243562 0.4543343 1.5876904 -389.20065 0 202900 -389.20067 -389.20067 1.076412 1.7101874 0.20367127 1.3153774 -389.20067 0 203000 -389.20067 -389.20067 0.019928867 0.31051332 -0.44670351 0.1959768 -389.20067 0 203100 -389.20067 -389.20067 -0.022155931 -0.012616225 -0.041032815 -0.012818752 -389.20067 0 203200 -389.20067 -389.20067 -0.026824043 -0.043298041 -0.03039692 -0.0067771674 -389.20067 0 203243 -389.20067 -389.20067 0.0013937422 0.00098195708 0.0022094097 0.00098985979 -389.20067 0 Loop time of 0.493471 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 = -389.195755402 -389.200669941 -389.200669941 Force two-norm initial, final = 0.833932 5.23763e-06 Force max component initial, final = 0.785581 2.67397e-06 Final line search alpha, max atom move = 1 2.67397e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38505 | 0.38505 | 0.38505 | 0.0 | 78.03 Neigh | 0.048172 | 0.048172 | 0.048172 | 0.0 | 9.76 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.33 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04312 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 133 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 : 203243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203243 -389.26742 -389.26742 -288.4321 28.080136 -42.880274 -850.49617 -389.26742 0 203300 -389.27472 -389.27472 19.564233 -29.53287 26.789376 61.436193 -389.27472 0 203400 -389.27508 -389.27508 -0.94406617 -0.61723442 -4.2405854 2.0256213 -389.27508 0 203500 -389.27509 -389.27509 -0.4403075 -1.0314966 -0.69758416 0.40815831 -389.27509 0 203600 -389.2751 -389.2751 -0.98169115 -0.47073979 1.1077269 -3.5820606 -389.2751 0 203700 -389.2751 -389.2751 0.0046406152 0.019527837 0.086934092 -0.092540083 -389.2751 0 203800 -389.2751 -389.2751 0.00053073656 0.00069014139 0.00038173776 0.00052033055 -389.2751 0 203848 -389.2751 -389.2751 3.0017059e-05 7.7342741e-05 3.2807273e-05 -2.0098838e-05 -389.2751 0 Loop time of 0.473264 on 1 procs for 605 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 = -389.267421609 -389.275096084 -389.275096084 Force two-norm initial, final = 1.07038 1.61425e-07 Force max component initial, final = 1.02926 9.35377e-08 Final line search alpha, max atom move = 1 9.35377e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36642 | 0.36642 | 0.36642 | 0.0 | 77.42 Neigh | 0.048656 | 0.048656 | 0.048656 | 0.0 | 10.28 Comm | 0.015921 | 0.015921 | 0.015921 | 0.0 | 3.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04157 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 132 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 : 203848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203848 -389.35152 -389.35152 -373.32787 -27.336357 -42.458115 -1050.1891 -389.35152 0 203900 -389.36176 -389.36176 -10.379593 -29.142493 -2.3357506 0.3394651 -389.36176 0 204000 -389.3623 -389.3623 -0.48184763 -26.040635 17.182354 7.4127379 -389.3623 0 204100 -389.36232 -389.36232 2.8635309 4.788675 3.5262095 0.27570799 -389.36232 0 204200 -389.36232 -389.36232 0.21475138 -0.22478802 0.091027042 0.77801512 -389.36232 0 204300 -389.36232 -389.36232 -0.02876279 -0.15772477 0.071144215 0.00029218919 -389.36232 0 204400 -389.36232 -389.36232 -0.039513452 -0.024583519 -0.040548682 -0.053408153 -389.36232 0 204500 -389.36232 -389.36232 -0.044861541 -0.025864559 -0.047968808 -0.060751255 -389.36232 0 204600 -389.36232 -389.36232 0.0019412337 0.0029900298 0.001310839 0.0015228323 -389.36232 0 204700 -389.36232 -389.36232 1.2661305e-05 1.9677086e-06 1.3244133e-05 2.2772073e-05 -389.36232 0 204711 -389.36232 -389.36232 -1.2046649e-08 -2.3629497e-06 2.4468162e-07 2.0821282e-06 -389.36232 0 Loop time of 0.651929 on 1 procs for 863 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 = -389.351518263 -389.362319681 -389.362319681 Force two-norm initial, final = 1.31318 4.08433e-09 Force max component initial, final = 1.27018 2.85562e-09 Final line search alpha, max atom move = 1 2.85562e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52011 | 0.52011 | 0.52011 | 0.0 | 79.78 Neigh | 0.050374 | 0.050374 | 0.050374 | 0.0 | 7.73 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 3.27 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.05915 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 152 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 : 204711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204711 -389.44981 -389.44981 -404.63812 -42.845305 -25.122779 -1145.9463 -389.44981 0 204800 -389.46183 -389.46183 -8.1021421 -26.031119 12.281386 -10.556693 -389.46183 0 204900 -389.46202 -389.46202 1.6101452 10.422756 4.388177 -9.9804972 -389.46202 0 205000 -389.46202 -389.46202 1.0364991 0.16465585 1.7379277 1.2069137 -389.46202 0 205100 -389.46202 -389.46202 0.061111428 0.013697212 0.043386024 0.12625105 -389.46202 0 205145 -389.46202 -389.46202 -0.059617447 -0.070015838 -0.10433128 -0.0045052221 -389.46202 0 Loop time of 0.352771 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449807853 -389.46202292 -389.46202292 Force two-norm initial, final = 1.43067 0.000212543 Force max component initial, final = 1.38497 0.000126006 Final line search alpha, max atom move = 1 0.000126006 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26289 | 0.26289 | 0.26289 | 0.0 | 74.52 Neigh | 0.047195 | 0.047195 | 0.047195 | 0.0 | 13.38 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.52 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.12 Other | | 0.02978 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 139 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 : 205145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205145 -389.55634 -389.55634 -412.51077 -87.583559 -17.471507 -1132.4773 -389.55634 0 205200 -389.56733 -389.56733 45.283071 154.83196 -25.767887 6.785141 -389.56733 0 205300 -389.56793 -389.56793 2.3309505 -6.4185432 -3.0166659 16.428061 -389.56793 0 205400 -389.56794 -389.56794 -2.7365163 -2.3324776 -4.0833161 -1.7937552 -389.56794 0 205500 -389.56795 -389.56795 -0.9013892 -0.47962678 -0.83372641 -1.3908144 -389.56795 0 205600 -389.56795 -389.56795 0.028831572 0.1237128 -0.023280776 -0.01393731 -389.56795 0 205700 -389.56795 -389.56795 0.032831513 -0.018256299 0.09015545 0.026595387 -389.56795 0 205800 -389.56795 -389.56795 0.0013031068 -0.00047611559 0.0022227648 0.0021626713 -389.56795 0 205900 -389.56795 -389.56795 -0.00030530125 -0.00032543145 -0.0003198129 -0.00027065939 -389.56795 0 206000 -389.56795 -389.56795 -1.4041993e-08 9.588017e-08 -1.0340463e-07 -3.4601513e-08 -389.56795 0 206008 -389.56795 -389.56795 -5.8748571e-09 1.7282815e-08 1.7286799e-08 -5.2194186e-08 -389.56795 0 Loop time of 0.705642 on 1 procs for 863 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 = -389.55634071 -389.567947732 -389.567947732 Force two-norm initial, final = 1.41849 8.77094e-11 Force max component initial, final = 1.36766 6.30351e-11 Final line search alpha, max atom move = 1 6.30351e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54913 | 0.54913 | 0.54913 | 0.0 | 77.82 Neigh | 0.067253 | 0.067253 | 0.067253 | 0.0 | 9.53 Comm | 0.023996 | 0.023996 | 0.023996 | 0.0 | 3.40 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.12 Other | | 0.06421 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206008 -389.66051 -389.66051 -386.90072 -150.85174 3.5775542 -1013.428 -389.66051 0 206100 -389.66961 -389.66961 -21.202028 -21.944709 17.712374 -59.373747 -389.66961 0 206200 -389.66965 -389.66965 -0.52243018 -1.0294881 -0.4605746 -0.077227788 -389.66965 0 206300 -389.66965 -389.66965 0.1112275 0.076277836 0.19809718 0.059307503 -389.66965 0 206400 -389.66965 -389.66965 -0.0058502453 -0.0061972379 -0.0069525124 -0.0044009855 -389.66965 0 206500 -389.66965 -389.66965 -1.4686845e-05 -1.4668608e-05 -3.9298201e-07 -2.8998946e-05 -389.66965 0 206600 -389.66965 -389.66965 -1.334628e-08 3.9995953e-08 -5.905535e-08 -2.0979444e-08 -389.66965 0 206636 -389.66965 -389.66965 1.3838464e-09 -6.1609468e-11 -1.371807e-09 5.5849558e-09 -389.66965 0 Loop time of 0.493323 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 = -389.660507221 -389.669650459 -389.669650459 Force two-norm initial, final = 1.28159 9.08872e-12 Force max component initial, final = 1.22304 6.7403e-12 Final line search alpha, max atom move = 1 6.7403e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39123 | 0.39123 | 0.39123 | 0.0 | 79.30 Neigh | 0.039473 | 0.039473 | 0.039473 | 0.0 | 8.00 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.35 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.0454 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206636 -389.74825 -389.74825 -314.05844 -201.86998 59.228536 -799.53388 -389.74825 0 206700 -389.75367 -389.75367 11.879597 44.411441 11.302891 -20.075542 -389.75367 0 206800 -389.75381 -389.75381 1.1636677 0.82896673 0.34327565 2.3187607 -389.75381 0 206900 -389.75381 -389.75381 0.14109058 0.28675578 -0.63791741 0.77443338 -389.75381 0 207000 -389.75381 -389.75381 -0.046820394 -0.067537506 -0.075293252 0.0023695758 -389.75381 0 207100 -389.75381 -389.75381 -0.00066444287 -0.0062886373 -0.019030359 0.023325668 -389.75381 0 207122 -389.75381 -389.75381 -0.0013628807 -0.00077471143 -0.0018841436 -0.001429787 -389.75381 0 Loop time of 0.413546 on 1 procs for 486 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.748249453 -389.753808008 -389.753808008 Force two-norm initial, final = 1.03406 3.3751e-06 Force max component initial, final = 0.964359 2.27152e-06 Final line search alpha, max atom move = 1 2.27152e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3222 | 0.3222 | 0.3222 | 0.0 | 77.91 Neigh | 0.039549 | 0.039549 | 0.039549 | 0.0 | 9.56 Comm | 0.013797 | 0.013797 | 0.013797 | 0.0 | 3.34 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.03738 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 207122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207122 -389.80606 -389.80606 -215.97676 -249.87665 128.75012 -526.80376 -389.80606 0 207200 -389.80827 -389.80827 20.999766 28.789941 49.504844 -15.295486 -389.80827 0 207300 -389.80833 -389.80833 -3.1472211 -2.2175031 -5.7707036 -1.4534566 -389.80833 0 207400 -389.80833 -389.80833 0.26712912 0.19425598 0.20324396 0.40388742 -389.80833 0 207500 -389.80833 -389.80833 0.24283674 0.16290299 0.33278437 0.23282285 -389.80833 0 207600 -389.80833 -389.80833 5.3918935e-05 0.0001264016 0.00010194701 -6.6591808e-05 -389.80833 0 207700 -389.80833 -389.80833 7.7248104e-07 -4.4441634e-06 7.1496578e-06 -3.8805132e-07 -389.80833 0 207794 -389.80833 -389.80833 3.2981064e-09 6.9286828e-09 -4.9879564e-10 3.4644321e-09 -389.80833 0 Loop time of 0.50387 on 1 procs for 672 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.806058912 -389.808334484 -389.808334484 Force two-norm initial, final = 0.741482 1.04366e-11 Force max component initial, final = 0.635144 8.35227e-12 Final line search alpha, max atom move = 1 8.35227e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4065 | 0.4065 | 0.4065 | 0.0 | 80.67 Neigh | 0.034216 | 0.034216 | 0.034216 | 0.0 | 6.79 Comm | 0.01627 | 0.01627 | 0.01627 | 0.0 | 3.23 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.04614 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207794 -389.82659 -389.82659 -112.89212 -294.09387 187.50151 -232.08399 -389.82659 0 207800 -389.82685 -389.82685 -12.242087 9.4079764 -35.269966 -10.864272 -389.82685 0 207900 -389.82697 -389.82697 13.013722 14.957459 17.77353 6.3101761 -389.82697 0 208000 -389.82698 -389.82698 -0.52911683 0.061151446 -1.158536 -0.48996596 -389.82698 0 208100 -389.82698 -389.82698 -0.48869478 -0.37787105 -0.24019799 -0.8480153 -389.82698 0 208200 -389.82698 -389.82698 -0.0040127191 0.018256742 -0.0076744732 -0.022620427 -389.82698 0 208300 -389.82698 -389.82698 -0.0004657481 0.0028701931 -0.0021766471 -0.0020907903 -389.82698 0 208400 -389.82698 -389.82698 -2.2644248e-06 -1.2886765e-05 1.7185266e-05 -1.1091775e-05 -389.82698 0 208500 -389.82698 -389.82698 1.2289151e-06 1.345744e-06 1.1832941e-06 1.1577073e-06 -389.82698 0 208594 -389.82698 -389.82698 4.596721e-09 -2.0131071e-09 1.7915331e-08 -2.1120612e-09 -389.82698 0 Loop time of 0.56909 on 1 procs for 800 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.826587553 -389.826977379 -389.826977379 Force two-norm initial, final = 0.5092 2.56179e-11 Force max component initial, final = 0.354484 2.15879e-11 Final line search alpha, max atom move = 1 2.15879e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48111 | 0.48111 | 0.48111 | 0.0 | 84.54 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 2.74 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 3.07 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.14 Other | | 0.05397 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 208594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208594 -389.8111 -389.8111 -7.9619194 -312.63016 226.62581 62.118599 -389.8111 0 208600 -389.81124 -389.81124 -2.7573504 -4.559149 3.16687 -6.8797721 -389.81124 0 208700 -389.81126 -389.81126 -0.90159405 -0.47348673 -1.45591 -0.77538542 -389.81126 0 208800 -389.81126 -389.81126 0.0082439294 0.088066236 -0.032396051 -0.030938397 -389.81126 0 208900 -389.81126 -389.81126 0.0015932833 -0.00074743314 0.0029709278 0.0025563554 -389.81126 0 209000 -389.81126 -389.81126 -6.5267656e-06 5.8107266e-06 -1.7503816e-05 -7.887207e-06 -389.81126 0 209100 -389.81126 -389.81126 5.4230445e-08 6.7183551e-08 4.4034904e-08 5.147288e-08 -389.81126 0 209111 -389.81126 -389.81126 -1.413779e-08 -2.2424134e-08 -8.3815055e-09 -1.1607731e-08 -389.81126 0 Loop time of 0.389208 on 1 procs for 517 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 = -389.811099172 -389.81125858 -389.81125858 Force two-norm initial, final = 0.473433 3.39475e-11 Force max component initial, final = 0.376779 2.70314e-11 Final line search alpha, max atom move = 1 2.70314e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33406 | 0.33406 | 0.33406 | 0.0 | 85.83 Neigh | 0.0037591 | 0.0037591 | 0.0037591 | 0.0 | 0.97 Comm | 0.011676 | 0.011676 | 0.011676 | 0.0 | 3.00 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.13 Other | | 0.0391 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 209111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209111 -389.76089 -389.76089 181.75295 39.40269 32.590987 473.26517 -389.76089 0 209200 -389.76262 -389.76262 7.3889306 6.5240858 7.7914134 7.8512928 -389.76262 0 209300 -389.76265 -389.76265 -8.1123253 -8.7085406 -11.481044 -4.1473919 -389.76265 0 209400 -389.76265 -389.76265 2.5863178 4.1375753 1.678216 1.9431621 -389.76265 0 209500 -389.76265 -389.76265 0.0037029493 0.041960195 0.067816504 -0.098667851 -389.76265 0 209600 -389.76265 -389.76265 0.01274472 0.024367889 0.042552447 -0.028686177 -389.76265 0 209700 -389.76265 -389.76265 0.003691754 0.018480465 0.0027381096 -0.010143312 -389.76265 0 209800 -389.76265 -389.76265 0.0032911794 0.004456602 0.0089319268 -0.0035149907 -389.76265 0 209887 -389.76265 -389.76265 5.9257072e-05 8.1542244e-05 9.136514e-05 4.8638309e-06 -389.76265 0 Loop time of 0.596622 on 1 procs for 776 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 = -389.760893556 -389.762648165 -389.762648165 Force two-norm initial, final = 0.59663 4.46233e-07 Force max component initial, final = 0.570375 1.10137e-07 Final line search alpha, max atom move = 1 1.10137e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49025 | 0.49025 | 0.49025 | 0.0 | 82.17 Neigh | 0.030136 | 0.030136 | 0.030136 | 0.0 | 5.05 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 3.16 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.13 Other | | 0.05646 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 80 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 : 209887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209887 -389.71126 -389.71126 115.37117 -263.28509 206.41267 402.98592 -389.71126 0 209900 -389.71255 -389.71255 28.674331 70.835077 -7.8244588 23.012375 -389.71255 0 210000 -389.71285 -389.71285 -4.0364172 0.78512671 -5.439325 -7.4550533 -389.71285 0 210100 -389.71285 -389.71285 -0.077874902 0.078427638 -0.51233103 0.20027869 -389.71285 0 210200 -389.71285 -389.71285 0.003378583 0.00085643226 -0.00075656065 0.010035877 -389.71285 0 210300 -389.71285 -389.71285 -0.00014385539 0.0014215915 0.00092179673 -0.0027749544 -389.71285 0 210400 -389.71285 -389.71285 -4.4054931e-08 -2.4103854e-08 6.6185134e-09 -1.1467945e-07 -389.71285 0 210500 -389.71285 -389.71285 -6.4579226e-09 4.9624839e-08 -1.2278667e-08 -5.6719939e-08 -389.71285 0 210527 -389.71285 -389.71285 3.5467444e-09 4.1756689e-09 -1.0650227e-10 6.5710665e-09 -389.71285 0 Loop time of 0.49151 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.711258174 -389.712847926 -389.712847926 Force two-norm initial, final = 0.651238 1.58632e-11 Force max component initial, final = 0.485781 7.92062e-12 Final line search alpha, max atom move = 1 7.92062e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4128 | 0.4128 | 0.4128 | 0.0 | 83.99 Neigh | 0.014576 | 0.014576 | 0.014576 | 0.0 | 2.97 Comm | 0.015196 | 0.015196 | 0.015196 | 0.0 | 3.09 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.13 Other | | 0.04818 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 210527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210527 -389.6494 -389.6494 197.11342 -190.24506 206.57165 575.01367 -389.6494 0 210600 -389.65216 -389.65216 -2.4240667 -10.258666 3.6617644 -0.67529811 -389.65216 0 210700 -389.6522 -389.6522 -0.26704106 3.4867363 -1.7709352 -2.5169242 -389.6522 0 210800 -389.6522 -389.6522 -1.1100551 0.62623402 -0.58562111 -3.3707783 -389.6522 0 210900 -389.6522 -389.6522 -0.064409534 -0.10960142 0.0013352278 -0.084962411 -389.6522 0 211000 -389.6522 -389.6522 7.9902026e-05 -0.00058960007 0.00078102398 4.8282174e-05 -389.6522 0 211100 -389.6522 -389.6522 1.2428725e-08 -3.7989684e-07 -7.9398172e-07 1.2111647e-06 -389.6522 0 211190 -389.6522 -389.6522 -3.4636302e-08 -3.2778327e-08 -4.0854093e-08 -3.0276484e-08 -389.6522 0 Loop time of 0.490666 on 1 procs for 663 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649402086 -389.652204397 -389.652204397 Force two-norm initial, final = 0.798887 1.27736e-10 Force max component initial, final = 0.693264 4.92641e-11 Final line search alpha, max atom move = 1 4.92641e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39914 | 0.39914 | 0.39914 | 0.0 | 81.35 Neigh | 0.029121 | 0.029121 | 0.029121 | 0.0 | 5.94 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 3.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04582 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 211190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211190 -389.58843 -389.58843 247.08575 -95.241481 194.48778 642.01093 -389.58843 0 211200 -389.59093 -389.59093 -56.875686 16.768568 98.031749 -285.42738 -389.59093 0 211300 -389.59174 -389.59174 1.4504352 -0.91153387 3.5724712 1.6903684 -389.59174 0 211400 -389.59175 -389.59175 0.10514943 0.12676121 0.018217383 0.17046969 -389.59175 0 211500 -389.59175 -389.59175 -0.088491318 -0.14528143 -0.21594905 0.095756524 -389.59175 0 211600 -389.59175 -389.59175 -0.011280268 0.0081323573 -0.014215915 -0.027757248 -389.59175 0 211700 -389.59175 -389.59175 3.4096714e-06 -0.00022906507 0.00014349304 9.5801039e-05 -389.59175 0 211800 -389.59175 -389.59175 8.604547e-07 -2.0181649e-05 1.386027e-05 8.9027434e-06 -389.59175 0 211900 -389.59175 -389.59175 -1.5314533e-08 3.6009559e-06 -3.0860526e-06 -5.6084687e-07 -389.59175 0 212000 -389.59175 -389.59175 1.4492579e-07 1.4949932e-07 1.5882709e-07 1.2645094e-07 -389.59175 0 212002 -389.59175 -389.59175 -6.1507527e-09 -1.0489219e-08 1.1334948e-08 -1.9297987e-08 -389.59175 0 Loop time of 0.616139 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 = -389.588429909 -389.591750703 -389.591750703 Force two-norm initial, final = 0.846611 6.74651e-11 Force max component initial, final = 0.774251 2.32729e-11 Final line search alpha, max atom move = 1 2.32729e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5082 | 0.5082 | 0.5082 | 0.0 | 82.48 Neigh | 0.028184 | 0.028184 | 0.028184 | 0.0 | 4.57 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.19 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.05912 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 72 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 : 212002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212002 -389.53665 -389.53665 268.5351 5.1631503 172.89984 627.54232 -389.53665 0 212100 -389.53976 -389.53976 6.6062672 8.0689752 -1.0106253 12.760452 -389.53976 0 212200 -389.53978 -389.53978 0.51891152 0.043650015 1.0050164 0.5080682 -389.53978 0 212300 -389.53978 -389.53978 0.1232522 -0.0072456059 0.21951265 0.15748955 -389.53978 0 212400 -389.53978 -389.53978 -3.0255564e-05 -0.0012944355 -0.0012241065 0.0024277753 -389.53978 0 212411 -389.53978 -389.53978 8.0389742e-05 0.00058935267 0.00035012819 -0.00069831164 -389.53978 0 Loop time of 0.313286 on 1 procs for 409 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 = -389.536649728 -389.539778286 -389.539778286 Force two-norm initial, final = 0.812934 5.29883e-06 Force max component initial, final = 0.757064 1.02682e-06 Final line search alpha, max atom move = 1 1.02682e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23773 | 0.23773 | 0.23773 | 0.0 | 75.88 Neigh | 0.037009 | 0.037009 | 0.037009 | 0.0 | 11.81 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 3.44 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.11 Other | | 0.02738 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212411 -389.4989 -389.4989 254.27421 65.440114 138.81088 558.57165 -389.4989 0 212500 -389.50126 -389.50126 -14.134538 -36.749183 4.7308156 -10.385248 -389.50126 0 212600 -389.50134 -389.50134 0.66174555 1.6532416 -0.98622602 1.3182211 -389.50134 0 212700 -389.50134 -389.50134 0.019810781 -0.49113803 0.54738983 0.0031805403 -389.50134 0 212800 -389.50134 -389.50134 0.0054490095 0.019007365 0.0053092463 -0.0079695832 -389.50134 0 212900 -389.50134 -389.50134 -0.0067486974 -0.00388125 -0.017828769 0.0014639269 -389.50134 0 212974 -389.50134 -389.50134 0.00055745359 0.0004287773 0.00082722457 0.00041635891 -389.50134 0 Loop time of 0.433704 on 1 procs for 563 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498903344 -389.501336206 -389.501336206 Force two-norm initial, final = 0.721661 1.27113e-06 Force max component initial, final = 0.674115 9.98703e-07 Final line search alpha, max atom move = 1 9.98703e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 78.50 Neigh | 0.040847 | 0.040847 | 0.040847 | 0.0 | 9.42 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.03748 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 212974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212974 -389.47582 -389.47582 200.70449 59.081739 94.036958 448.99479 -389.47582 0 213000 -389.47709 -389.47709 39.414892 103.89004 -31.719249 46.073883 -389.47709 0 213100 -389.47731 -389.47731 6.1627501 12.289668 3.0546148 3.1439672 -389.47731 0 213200 -389.47732 -389.47732 0.94244288 1.3769445 0.78461976 0.66576443 -389.47732 0 213300 -389.47732 -389.47732 -0.66616009 -1.8792864 0.25166766 -0.37086156 -389.47732 0 213400 -389.47732 -389.47732 0.00017365786 -0.010640326 -0.0013128868 0.012474186 -389.47732 0 213500 -389.47732 -389.47732 0.00011650226 -0.0012064772 -0.001772116 0.0033280999 -389.47732 0 213600 -389.47732 -389.47732 -7.7143056e-05 -0.00039088662 -0.00033845303 0.00049791048 -389.47732 0 213700 -389.47732 -389.47732 7.9114882e-07 -3.3034238e-07 -1.2140804e-06 3.9178693e-06 -389.47732 0 213706 -389.47732 -389.47732 6.0104976e-07 3.3258557e-05 -4.6925827e-05 1.5470419e-05 -389.47732 0 Loop time of 0.555332 on 1 procs for 732 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475817807 -389.477317415 -389.477317415 Force two-norm initial, final = 0.574241 7.2118e-08 Force max component initial, final = 0.542071 5.66707e-08 Final line search alpha, max atom move = 1 5.66707e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45468 | 0.45468 | 0.45468 | 0.0 | 81.88 Neigh | 0.030523 | 0.030523 | 0.030523 | 0.0 | 5.50 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.13 Other | | 0.05173 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213706 -389.46437 -389.46437 140.26346 37.715935 54.160426 328.91403 -389.46437 0 213800 -389.46508 -389.46508 -23.077785 -21.958713 -26.982273 -20.292368 -389.46508 0 213900 -389.46509 -389.46509 -0.17481804 2.0575385 -2.2774088 -0.30458382 -389.46509 0 214000 -389.46509 -389.46509 0.84729123 1.8475964 0.29182049 0.40245681 -389.46509 0 214100 -389.46509 -389.46509 -0.0050407294 -0.0025216694 -0.010582544 -0.0020179749 -389.46509 0 214200 -389.46509 -389.46509 -0.0047711779 -0.001139765 -0.0024424423 -0.010731326 -389.46509 0 214300 -389.46509 -389.46509 0.00065106366 0.0035297495 -0.0018464938 0.00026993531 -389.46509 0 214400 -389.46509 -389.46509 0.00084998104 0.00062023354 0.0011452303 0.00078447933 -389.46509 0 214500 -389.46509 -389.46509 -1.0812365e-08 -6.1496116e-07 6.5282834e-07 -7.0304269e-08 -389.46509 0 214600 -389.46509 -389.46509 -3.581694e-09 3.7725715e-09 -8.0778051e-09 -6.4398484e-09 -389.46509 0 214682 -389.46509 -389.46509 -4.4536307e-09 -6.067446e-09 -6.2647894e-09 -1.0286568e-09 -389.46509 0 Loop time of 0.728205 on 1 procs for 976 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 = -389.464368339 -389.465092533 -389.465092533 Force two-norm initial, final = 0.414144 1.17658e-11 Force max component initial, final = 0.397215 7.56741e-12 Final line search alpha, max atom move = 1 7.56741e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60917 | 0.60917 | 0.60917 | 0.0 | 83.65 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 3.76 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.06 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.12 Other | | 0.06827 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 214682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214682 -389.46061 -389.46061 86.846534 21.62215 26.988615 211.92884 -389.46061 0 214700 -389.46078 -389.46078 4.7061739 -55.615785 57.896931 11.837375 -389.46078 0 214800 -389.46085 -389.46085 -1.5250616 -2.5971092 -1.603698 -0.37437773 -389.46085 0 214900 -389.46085 -389.46085 0.62404379 0.61655746 0.20504676 1.0505271 -389.46085 0 215000 -389.46085 -389.46085 -0.17714913 -0.36113514 -0.44392891 0.27361666 -389.46085 0 215100 -389.46085 -389.46085 0.074678042 0.1039063 0.085987159 0.034140668 -389.46085 0 215200 -389.46085 -389.46085 0.037195765 0.016694287 0.038810899 0.05608211 -389.46085 0 215300 -389.46085 -389.46085 0.066196722 0.056746221 0.082668772 0.059175172 -389.46085 0 215400 -389.46085 -389.46085 -0.0083738759 -0.014836887 -0.011034212 0.0007494716 -389.46085 0 215500 -389.46085 -389.46085 9.6977347e-05 0.00010506776 9.4552515e-05 9.1311765e-05 -389.46085 0 215600 -389.46085 -389.46085 1.3281929e-08 1.9035342e-08 2.5613943e-08 -4.803497e-09 -389.46085 0 215629 -389.46085 -389.46085 -1.3548234e-07 1.0492462e-07 -2.9699669e-07 -2.1437497e-07 -389.46085 0 Loop time of 0.693676 on 1 procs for 947 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 = -389.460609901 -389.460846848 -389.460846848 Force two-norm initial, final = 0.262564 4.61548e-10 Force max component initial, final = 0.255991 3.58797e-10 Final line search alpha, max atom move = 1 3.58797e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59214 | 0.59214 | 0.59214 | 0.0 | 85.36 Neigh | 0.013809 | 0.013809 | 0.013809 | 0.0 | 1.99 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 3.10 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.12 Other | | 0.06517 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 215629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215629 -389.46212 -389.46212 43.643109 22.134378 7.8038843 100.99107 -389.46212 0 215700 -389.46215 -389.46215 -0.080992118 -1.3829564 1.0540984 0.085881661 -389.46215 0 215800 -389.46215 -389.46215 -0.098535607 -0.10928836 0.043019564 -0.22933803 -389.46215 0 215900 -389.46215 -389.46215 0.0071695084 0.0023592726 -0.0097984625 0.028947715 -389.46215 0 216000 -389.46215 -389.46215 0.0040972886 0.0023168603 0.0041632699 0.0058117355 -389.46215 0 216100 -389.46215 -389.46215 6.6539741e-06 2.1542388e-05 -1.8606292e-06 2.8016348e-07 -389.46215 0 216200 -389.46215 -389.46215 5.4459199e-09 1.9948082e-07 -1.5863057e-07 -2.4512488e-08 -389.46215 0 216243 -389.46215 -389.46215 -7.2393553e-09 -1.2347187e-08 -8.1533617e-09 -1.217517e-09 -389.46215 0 Loop time of 0.461199 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462117771 -389.462152728 -389.462152728 Force two-norm initial, final = 0.125956 2.1508e-11 Force max component initial, final = 0.122004 1.49171e-11 Final line search alpha, max atom move = 1 1.49171e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 85.75 Neigh | 0.0082734 | 0.0082734 | 0.0082734 | 0.0 | 1.79 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 2.94 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04324 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 216243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216243 -389.46997 -389.46997 0.44881839 21.500518 -13.741624 -6.412439 -389.46997 0 216300 -389.47007 -389.47007 -0.037914856 -0.087284622 0.083965156 -0.1104251 -389.47007 0 216400 -389.47007 -389.47007 0.023874115 0.11130567 -0.15912378 0.11944045 -389.47007 0 216500 -389.47007 -389.47007 -0.059330665 -0.06190983 -0.079349958 -0.036732207 -389.47007 0 216600 -389.47007 -389.47007 -0.0053367041 -0.012149503 -0.016942153 0.013081544 -389.47007 0 216700 -389.47007 -389.47007 -8.2252928e-06 2.9497553e-05 1.7236579e-05 -7.1410011e-05 -389.47007 0 216800 -389.47007 -389.47007 8.0771413e-08 5.3560847e-07 -5.2564357e-07 2.3234935e-07 -389.47007 0 216839 -389.47007 -389.47007 3.4602198e-09 5.325214e-09 2.1325037e-09 2.9229418e-09 -389.47007 0 Loop time of 0.432204 on 1 procs for 596 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469974693 -389.47007089 -389.47007089 Force two-norm initial, final = 0.0563642 1.03997e-11 Force max component initial, final = 0.0259757 6.43348e-12 Final line search alpha, max atom move = 1 6.43348e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37408 | 0.37408 | 0.37408 | 0.0 | 86.55 Neigh | 0.0039029 | 0.0039029 | 0.0039029 | 0.0 | 0.90 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.88 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.13 Other | | 0.04108 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216839 -389.48704 -389.48704 -44.921203 11.648912 -43.806954 -102.60557 -389.48704 0 216900 -389.48744 -389.48744 3.5965992 -0.41396911 5.1819386 6.021828 -389.48744 0 217000 -389.48745 -389.48745 -0.53891571 -2.1715394 -0.1164287 0.67122093 -389.48745 0 217100 -389.48745 -389.48745 -0.20481052 0.74746819 -2.1771216 0.81522187 -389.48745 0 217200 -389.48745 -389.48745 0.19785015 0.43127499 0.18139287 -0.019117394 -389.48745 0 217300 -389.48745 -389.48745 0.022845039 0.10025838 0.004518165 -0.036241427 -389.48745 0 217337 -389.48745 -389.48745 -0.0056941555 0.0015023611 -0.0079440471 -0.01064078 -389.48745 0 Loop time of 0.372866 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487043785 -389.487452464 -389.487452464 Force two-norm initial, final = 0.160168 1.71296e-05 Force max component initial, final = 0.12396 1.28551e-05 Final line search alpha, max atom move = 1 1.28551e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31378 | 0.31378 | 0.31378 | 0.0 | 84.15 Neigh | 0.011769 | 0.011769 | 0.011769 | 0.0 | 3.16 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 3.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.03519 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 217337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217337 -389.51541 -389.51541 -91.904606 -8.8981058 -80.755041 -186.06067 -389.51541 0 217400 -389.51627 -389.51627 -7.0424087 2.8587957 -12.089726 -11.896296 -389.51627 0 217500 -389.51631 -389.51631 0.99707277 -6.4174173 5.5869742 3.8216614 -389.51631 0 217600 -389.51631 -389.51631 0.10208291 -0.27781695 0.37948793 0.20457776 -389.51631 0 217700 -389.51631 -389.51631 -0.10504968 -0.37716588 0.24333808 -0.18132123 -389.51631 0 217728 -389.51631 -389.51631 -0.01046135 -0.014395517 -0.0088878542 -0.0081006788 -389.51631 0 Loop time of 0.30873 on 1 procs for 391 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515406247 -389.516310168 -389.516310168 Force two-norm initial, final = 0.273696 2.78725e-05 Force max component initial, final = 0.224761 1.73871e-05 Final line search alpha, max atom move = 1 1.73871e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24166 | 0.24166 | 0.24166 | 0.0 | 78.28 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 9.75 Comm | 0.010192 | 0.010192 | 0.010192 | 0.0 | 3.30 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.11 Other | | 0.02635 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217728 -389.55462 -389.55462 -114.43925 10.088753 -111.25565 -242.15086 -389.55462 0 217800 -389.55596 -389.55596 -3.0659452 -3.096425 -8.32986 2.2284493 -389.55596 0 217900 -389.55598 -389.55598 -2.3806123 -2.4728312 0.31274998 -4.9817555 -389.55598 0 218000 -389.55598 -389.55598 -0.85902679 -1.4806904 -3.1786388 2.0822487 -389.55598 0 218100 -389.55598 -389.55598 -1.4919618 -3.6622161 0.067577157 -0.88124652 -389.55598 0 218200 -389.55598 -389.55598 0.010460333 0.0030630944 -0.23034159 0.25865949 -389.55598 0 218300 -389.55598 -389.55598 0.084711637 -0.048446027 0.15333006 0.14925088 -389.55598 0 218400 -389.55598 -389.55598 0.069492488 0.082451516 0.034740909 0.09128504 -389.55598 0 218500 -389.55598 -389.55598 -3.0822379e-05 -0.00012132851 0.00032719843 -0.00029833705 -389.55598 0 218600 -389.55598 -389.55598 -1.1072865e-07 -2.1808588e-06 8.0211015e-07 1.0465627e-06 -389.55598 0 218700 -389.55598 -389.55598 -4.4940566e-08 1.4863481e-08 -1.0708144e-07 -4.2603738e-08 -389.55598 0 218781 -389.55598 -389.55598 2.4523099e-09 3.3294472e-09 5.6278749e-10 3.4646951e-09 -389.55598 0 Loop time of 0.812665 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554624563 -389.555981524 -389.555981524 Force two-norm initial, final = 0.354022 1.35824e-11 Force max component initial, final = 0.292468 4.18445e-12 Final line search alpha, max atom move = 1 4.18445e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67546 | 0.67546 | 0.67546 | 0.0 | 83.12 Neigh | 0.036164 | 0.036164 | 0.036164 | 0.0 | 4.45 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 3.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.13 Other | | 0.07477 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 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 : 218781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218781 -389.6009 -389.6009 -106.48496 79.683984 -127.86692 -271.27194 -389.6009 0 218800 -389.60231 -389.60231 -16.238286 -14.520765 -44.37788 10.183787 -389.60231 0 218900 -389.60247 -389.60247 0.091397582 -3.3807631 -1.1672584 4.8222142 -389.60247 0 219000 -389.60248 -389.60248 0.19412164 -0.48785057 0.29928176 0.77093372 -389.60248 0 219100 -389.60248 -389.60248 0.73275048 0.13253105 1.3666324 0.699088 -389.60248 0 219200 -389.60248 -389.60248 -0.0070118706 -0.0087359884 -0.0050126714 -0.007286952 -389.60248 0 219300 -389.60248 -389.60248 -8.3481151e-05 -8.4175087e-05 -4.6495496e-05 -0.00011977287 -389.60248 0 219400 -389.60248 -389.60248 -2.8934886e-07 1.8990843e-06 -1.5899092e-07 -2.60814e-06 -389.60248 0 219500 -389.60248 -389.60248 -7.840053e-09 -4.1709149e-08 -1.2483273e-08 3.0672263e-08 -389.60248 0 219546 -389.60248 -389.60248 5.5579419e-09 6.9119103e-09 6.0134134e-09 3.7485021e-09 -389.60248 0 Loop time of 0.588852 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 = -389.600903348 -389.60248258 -389.60248258 Force two-norm initial, final = 0.406161 1.86418e-11 Force max component initial, final = 0.327572 8.34429e-12 Final line search alpha, max atom move = 1 8.34429e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4821 | 0.4821 | 0.4821 | 0.0 | 81.87 Neigh | 0.033777 | 0.033777 | 0.033777 | 0.0 | 5.74 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 3.12 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05375 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 92 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 : 219546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219546 -389.64817 -389.64817 -97.79127 141.65836 -136.57825 -298.45392 -389.64817 0 219600 -389.64972 -389.64972 1.1649877 2.6869109 -0.13829105 0.9463432 -389.64972 0 219700 -389.64977 -389.64977 -1.18992 -0.036013341 -0.78028232 -2.7534643 -389.64977 0 219800 -389.64977 -389.64977 0.95825681 0.9014489 1.0397577 0.93356384 -389.64977 0 219900 -389.64977 -389.64977 0.018204138 0.10498706 0.0200449 -0.070419543 -389.64977 0 220000 -389.64977 -389.64977 0.015202158 -0.046869624 -0.010794508 0.10327061 -389.64977 0 220100 -389.64977 -389.64977 0.0015684991 -0.0044282471 -0.0024303181 0.011564063 -389.64977 0 220200 -389.64977 -389.64977 3.8043866e-05 2.2648117e-05 -0.00017919405 0.00027067753 -389.64977 0 220300 -389.64977 -389.64977 -2.1146175e-08 1.1050153e-06 -1.5459009e-06 3.774471e-07 -389.64977 0 220400 -389.64977 -389.64977 3.8719816e-08 9.1380569e-08 6.0148418e-08 -3.5369538e-08 -389.64977 0 220454 -389.64977 -389.64977 -5.9315251e-09 -1.4697329e-08 -1.1786906e-09 -1.9185562e-09 -389.64977 0 Loop time of 0.672026 on 1 procs for 908 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 = -389.648166857 -389.649771321 -389.649771321 Force two-norm initial, final = 0.457721 2.02172e-11 Force max component initial, final = 0.360323 1.77388e-11 Final line search alpha, max atom move = 1 1.77388e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57036 | 0.57036 | 0.57036 | 0.0 | 84.87 Neigh | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.77 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 2.98 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.12 Other | | 0.06205 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 50 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 : 220454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220454 -389.68964 -389.68964 -92.658032 173.22659 -140.88246 -310.31823 -389.68964 0 220500 -389.69092 -389.69092 -5.7247079 -17.614328 16.194541 -15.754337 -389.69092 0 220600 -389.69099 -389.69099 -5.3747913 -6.4534276 -1.2531359 -8.4178105 -389.69099 0 220700 -389.69099 -389.69099 -1.3075916 -2.2035209 -0.81035689 -0.9088969 -389.69099 0 220800 -389.69099 -389.69099 0.021243537 0.028138182 0.034928587 0.00066384027 -389.69099 0 220900 -389.69099 -389.69099 0.00013241355 -0.0015351035 -0.00083948325 0.0027718274 -389.69099 0 221000 -389.69099 -389.69099 -5.7293334e-06 -0.0001546943 0.00026854477 -0.00013103847 -389.69099 0 221100 -389.69099 -389.69099 -3.6415685e-06 2.0146549e-05 -2.2398954e-05 -8.6723012e-06 -389.69099 0 221200 -389.69099 -389.69099 7.1689858e-08 -1.0048782e-07 2.2403811e-07 9.1519282e-08 -389.69099 0 221300 -389.69099 -389.69099 -5.4249597e-09 -3.6261521e-09 -8.9636516e-09 -3.6850756e-09 -389.69099 0 221313 -389.69099 -389.69099 8.8777652e-09 1.4329316e-08 3.9563396e-09 8.3476406e-09 -389.69099 0 Loop time of 0.658843 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.689640041 -389.690990029 -389.690990029 Force two-norm initial, final = 0.479874 2.44447e-11 Force max component initial, final = 0.374575 1.72909e-11 Final line search alpha, max atom move = 1 1.72909e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55105 | 0.55105 | 0.55105 | 0.0 | 83.64 Neigh | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.83 Comm | 0.020286 | 0.020286 | 0.020286 | 0.0 | 3.08 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.13 Other | | 0.06123 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 221313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221313 -389.71785 -389.71785 -75.882612 181.08461 -139.18063 -269.55182 -389.71785 0 221400 -389.71858 -389.71858 0.66570796 2.2357379 -3.8695179 3.6309039 -389.71858 0 221500 -389.71859 -389.71859 -0.5577195 -0.6516801 0.016561723 -1.0380401 -389.71859 0 221600 -389.71859 -389.71859 -1.0711696 -1.2077245 -0.65030049 -1.3554839 -389.71859 0 221700 -389.71859 -389.71859 -2.7284123 -4.0438818 -2.2462082 -1.8951471 -389.71859 0 221800 -389.71859 -389.71859 0.006165461 0.064940136 -0.0034326756 -0.043011077 -389.71859 0 221900 -389.71859 -389.71859 0.00049827049 0.00063105528 -0.0021365408 0.003000297 -389.71859 0 222000 -389.71859 -389.71859 0.00017782075 0.00034685909 0.00020111496 -1.4511779e-05 -389.71859 0 222100 -389.71859 -389.71859 -1.7676219e-07 -9.9045178e-07 1.0840124e-06 -6.2384723e-07 -389.71859 0 222151 -389.71859 -389.71859 -1.3694005e-08 -1.098812e-08 -1.1581746e-08 -1.8512148e-08 -389.71859 0 Loop time of 0.607803 on 1 procs for 838 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 = -389.717848871 -389.718590114 -389.718590114 Force two-norm initial, final = 0.435414 4.31411e-11 Force max component initial, final = 0.325307 2.23424e-11 Final line search alpha, max atom move = 1 2.23424e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52174 | 0.52174 | 0.52174 | 0.0 | 85.84 Neigh | 0.010759 | 0.010759 | 0.010759 | 0.0 | 1.77 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.12 Other | | 0.0566 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 222151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222151 -389.72482 -389.72482 -35.932434 172.02505 -126.878 -152.94435 -389.72482 0 222200 -389.72494 -389.72494 0.090990551 -0.2450189 -1.0362448 1.5542353 -389.72494 0 222300 -389.72495 -389.72495 0.88422989 0.97469691 0.56717827 1.1108145 -389.72495 0 222400 -389.72495 -389.72495 0.0070702177 0.023949009 -0.040922254 0.038183899 -389.72495 0 222500 -389.72495 -389.72495 0.0025402333 -0.0058340425 0.022479494 -0.009024751 -389.72495 0 222600 -389.72495 -389.72495 -1.703951e-07 -3.4352882e-08 -3.2977453e-07 -1.470579e-07 -389.72495 0 222683 -389.72495 -389.72495 1.3271396e-08 3.289436e-08 1.3817265e-08 -6.8974354e-09 -389.72495 0 Loop time of 0.407432 on 1 procs for 532 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 = -389.724818993 -389.724945982 -389.724945982 Force two-norm initial, final = 0.317883 4.79284e-11 Force max component initial, final = 0.207577 3.96845e-11 Final line search alpha, max atom move = 1 3.96845e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34051 | 0.34051 | 0.34051 | 0.0 | 83.57 Neigh | 0.016659 | 0.016659 | 0.016659 | 0.0 | 4.09 Comm | 0.012388 | 0.012388 | 0.012388 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.12 Other | | 0.03728 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 222683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222683 -389.70419 -389.70419 29.630648 148.33288 -99.389192 39.948254 -389.70419 0 222700 -389.70449 -389.70449 14.666215 6.7672196 4.3936334 32.837792 -389.70449 0 222800 -389.7045 -389.7045 -1.3699924 -1.3564781 -2.7748407 0.021341508 -389.7045 0 222900 -389.7045 -389.7045 0.39889678 0.60192316 0.67887543 -0.084108235 -389.7045 0 223000 -389.7045 -389.7045 -0.015652294 -0.063626357 -0.29158934 0.30825881 -389.7045 0 223100 -389.7045 -389.7045 -0.014910647 -0.0090584879 -0.034067564 -0.0016058906 -389.7045 0 223200 -389.7045 -389.7045 -0.00052950389 -0.00074690774 8.6813663e-05 -0.00092841761 -389.7045 0 223300 -389.7045 -389.7045 -2.5563576e-05 -1.7079515e-05 -7.0421185e-05 1.0809973e-05 -389.7045 0 223400 -389.7045 -389.7045 -5.3579861e-09 -1.9735626e-06 1.845984e-06 1.1150458e-07 -389.7045 0 223423 -389.7045 -389.7045 -1.3608498e-05 -1.6977135e-05 -1.2617406e-05 -1.1230952e-05 -389.7045 0 Loop time of 0.55887 on 1 procs for 740 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.704192274 -389.704496548 -389.704496548 Force two-norm initial, final = 0.234603 2.8937e-08 Force max component initial, final = 0.178977 2.04837e-08 Final line search alpha, max atom move = 1 2.04837e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48137 | 0.48137 | 0.48137 | 0.0 | 86.13 Neigh | 0.0070198 | 0.0070198 | 0.0070198 | 0.0 | 1.26 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 2.94 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.13 Other | | 0.05321 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 223423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223423 -389.65448 -389.65448 113.2717 111.2259 -60.146254 288.73545 -389.65448 0 223500 -389.65634 -389.65634 22.670633 60.648907 0.37111087 6.9918811 -389.65634 0 223600 -389.65636 -389.65636 2.0952258 0.95729191 2.0862484 3.2421372 -389.65636 0 223700 -389.65636 -389.65636 -0.57608337 -2.1241213 1.1952691 -0.79939796 -389.65636 0 223800 -389.65636 -389.65636 -0.22608482 1.144018 -2.1303049 0.30803241 -389.65636 0 223900 -389.65636 -389.65636 0.17781701 0.19817397 0.055703642 0.27957342 -389.65636 0 224000 -389.65636 -389.65636 -0.015381513 -0.055422989 -0.064708147 0.073986597 -389.65636 0 224013 -389.65636 -389.65636 -0.0039831096 -0.031769098 0.039988926 -0.020169157 -389.65636 0 Loop time of 0.473223 on 1 procs for 590 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.65448408 -389.656364134 -389.656364134 Force two-norm initial, final = 0.42193 8.20039e-05 Force max component initial, final = 0.348405 4.82636e-05 Final line search alpha, max atom move = 1 4.82636e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38882 | 0.38882 | 0.38882 | 0.0 | 82.16 Neigh | 0.024417 | 0.024417 | 0.024417 | 0.0 | 5.16 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.0444 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 224013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224013 -389.58076 -389.58076 197.28691 61.13427 -25.366821 556.09329 -389.58076 0 224100 -389.58533 -389.58533 7.2254157 15.257386 14.138257 -7.7193958 -389.58533 0 224200 -389.58536 -389.58536 1.590236 4.0788354 -1.8542528 2.5461255 -389.58536 0 224300 -389.58537 -389.58537 -1.1947078 -1.0612748 -0.7754534 -1.7473953 -389.58537 0 224400 -389.58537 -389.58537 -0.22405034 -0.20390744 -0.13902554 -0.32921804 -389.58537 0 224500 -389.58537 -389.58537 -0.0060485658 -0.0045490012 -0.0011611935 -0.012435503 -389.58537 0 224600 -389.58537 -389.58537 -7.55317e-06 -2.0444522e-05 -2.3299946e-05 2.1084958e-05 -389.58537 0 224700 -389.58537 -389.58537 -2.3838199e-06 -1.6967839e-06 -2.6509344e-06 -2.8037415e-06 -389.58537 0 224800 -389.58537 -389.58537 -6.8177036e-10 3.4647885e-09 -2.9483032e-09 -2.5617963e-09 -389.58537 0 224828 -389.58537 -389.58537 -3.5420367e-09 1.4917053e-09 -2.4079729e-08 1.1961914e-08 -389.58537 0 Loop time of 0.659692 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 = -389.580759185 -389.585366766 -389.585366766 Force two-norm initial, final = 0.72973 3.54882e-11 Force max component initial, final = 0.67115 2.90712e-11 Final line search alpha, max atom move = 1 2.90712e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52671 | 0.52671 | 0.52671 | 0.0 | 79.84 Neigh | 0.051489 | 0.051489 | 0.051489 | 0.0 | 7.81 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.12 Other | | 0.05904 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 136 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 : 224828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224828 -389.49276 -389.49276 260.15792 2.4857821 -7.5728862 785.56085 -389.49276 0 224900 -389.49999 -389.49999 19.850157 30.528519 16.960962 12.060992 -389.49999 0 225000 -389.50015 -389.50015 5.178908 8.4417448 -2.1430677 9.2380468 -389.50015 0 225100 -389.50016 -389.50016 0.33437985 1.5994469 0.25971516 -0.8560225 -389.50016 0 225200 -389.50016 -389.50016 -0.70096949 -1.1196496 -0.51678139 -0.46647749 -389.50016 0 225300 -389.50016 -389.50016 0.0015917483 0.00013826844 -8.8559106e-05 0.0047255356 -389.50016 0 225400 -389.50016 -389.50016 -5.4590397e-05 -5.3891855e-05 5.6802942e-05 -0.00016668228 -389.50016 0 225500 -389.50016 -389.50016 2.6974114e-05 2.198895e-05 3.8124725e-05 2.0808669e-05 -389.50016 0 225600 -389.50016 -389.50016 -2.9707639e-08 1.6963813e-07 -2.5310514e-07 -5.655905e-09 -389.50016 0 225602 -389.50016 -389.50016 -3.2005709e-10 -4.3595104e-08 -2.6636182e-08 6.9271115e-08 -389.50016 0 Loop time of 0.597559 on 1 procs for 774 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 = -389.492764268 -389.500155302 -389.500155302 Force two-norm initial, final = 1.00683 2.20642e-10 Force max component initial, final = 0.94843 8.36298e-11 Final line search alpha, max atom move = 1 8.36298e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 82.04 Neigh | 0.033097 | 0.033097 | 0.033097 | 0.0 | 5.54 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 3.18 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.05433 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 225602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225602 -389.40087 -389.40087 301.25568 -33.521446 7.2684378 930.02006 -389.40087 0 225700 -389.40996 -389.40996 -9.2683569 -11.138779 -23.797421 7.13113 -389.40996 0 225800 -389.40999 -389.40999 -1.2675668 -2.3116737 1.1485136 -2.6395402 -389.40999 0 225900 -389.40999 -389.40999 -2.904073 -0.28186346 -2.9056855 -5.5246701 -389.40999 0 226000 -389.40999 -389.40999 -0.21984699 -0.23401252 -0.49307851 0.06755006 -389.40999 0 226100 -389.40999 -389.40999 -0.14178725 -0.10614141 -0.11479455 -0.20442579 -389.40999 0 226200 -389.40999 -389.40999 -0.12600053 -0.19102476 0.057891327 -0.24486814 -389.40999 0 226300 -389.40999 -389.40999 -0.14589175 -0.28914492 -0.15209346 0.003563121 -389.40999 0 226400 -389.40999 -389.40999 0.0001380275 0.00020098573 -0.00063384309 0.00084693984 -389.40999 0 226500 -389.40999 -389.40999 5.9656823e-06 -7.8043223e-05 3.5086155e-05 6.0854115e-05 -389.40999 0 226543 -389.40999 -389.40999 -1.1037228e-05 -1.741849e-05 -4.292203e-06 -1.1400991e-05 -389.40999 0 Loop time of 0.711555 on 1 procs for 941 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400865424 -389.409991298 -389.409991298 Force two-norm initial, final = 1.18216 2.60872e-08 Force max component initial, final = 1.12338 2.1054e-08 Final line search alpha, max atom move = 1 2.1054e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59033 | 0.59033 | 0.59033 | 0.0 | 82.96 Neigh | 0.033655 | 0.033655 | 0.033655 | 0.0 | 4.73 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 3.10 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.12 Other | | 0.06449 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226543 -389.31361 -389.31361 326.74126 -20.269668 34.393749 966.09969 -389.31361 0 226600 -389.32247 -389.32247 -56.11308 11.214827 -52.89802 -126.65605 -389.32247 0 226700 -389.32283 -389.32283 -1.4116762 0.028282799 -0.23086776 -4.0324437 -389.32283 0 226800 -389.32283 -389.32283 -1.3616825 -5.715621 0.4569669 1.1736065 -389.32283 0 226900 -389.32284 -389.32284 2.2574792 3.0684416 0.84786821 2.8561279 -389.32284 0 227000 -389.32284 -389.32284 -0.017273693 -0.020595352 -0.015585668 -0.015640059 -389.32284 0 227100 -389.32284 -389.32284 0.0012025268 0.0017609928 0.0014230917 0.00042349575 -389.32284 0 227200 -389.32284 -389.32284 -5.3544529e-05 -0.00011520378 -6.8726403e-05 2.32966e-05 -389.32284 0 227300 -389.32284 -389.32284 1.765591e-08 1.7385273e-06 -2.0356655e-06 3.5010595e-07 -389.32284 0 227400 -389.32284 -389.32284 -8.5747783e-10 -8.1559534e-10 -7.2400137e-10 -1.0328368e-09 -389.32284 0 227409 -389.32284 -389.32284 3.2443937e-09 2.7374449e-09 5.8555361e-09 1.1402002e-09 -389.32284 0 Loop time of 0.688562 on 1 procs for 866 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 = -389.313611478 -389.322835772 -389.322835772 Force two-norm initial, final = 1.22423 8.86368e-12 Force max component initial, final = 1.16761 7.08059e-12 Final line search alpha, max atom move = 1 7.08059e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56873 | 0.56873 | 0.56873 | 0.0 | 82.60 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 5.04 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 3.05 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.13 Other | | 0.06312 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 227409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227409 -389.23558 -389.23558 313.26145 -7.0780804 46.354491 900.50793 -389.23558 0 227500 -389.24337 -389.24337 -18.600366 -5.5681185 -66.776429 16.543449 -389.24337 0 227600 -389.24345 -389.24345 -3.1042755 -0.90677642 -3.5930565 -4.8129934 -389.24345 0 227700 -389.24345 -389.24345 0.2563634 0.49107393 0.017116183 0.2609001 -389.24345 0 227800 -389.24345 -389.24345 0.42720092 -0.18394249 0.87248963 0.59305562 -389.24345 0 227900 -389.24345 -389.24345 0.1213906 -0.031665954 0.18663982 0.20919795 -389.24345 0 228000 -389.24345 -389.24345 0.0063567469 0.0098181861 -0.0010159102 0.010267965 -389.24345 0 228097 -389.24345 -389.24345 -0.0034180696 0.0014572806 -0.0056130033 -0.0060984861 -389.24345 0 Loop time of 0.539053 on 1 procs for 688 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 = -389.235578266 -389.243448093 -389.243448093 Force two-norm initial, final = 1.14205 1.11555e-05 Force max component initial, final = 1.08898 7.3749e-06 Final line search alpha, max atom move = 1 7.3749e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43701 | 0.43701 | 0.43701 | 0.0 | 81.07 Neigh | 0.035134 | 0.035134 | 0.035134 | 0.0 | 6.52 Comm | 0.017577 | 0.017577 | 0.017577 | 0.0 | 3.26 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.04854 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 228097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228097 -389.1667 -389.1667 246.56839 -53.127701 19.184795 773.64809 -389.1667 0 228100 -389.16781 -389.16781 344.72007 -9.5143984 -155.79901 1199.4736 -389.16781 0 228200 -389.17251 -389.17251 8.0980862 2.8005242 7.4755306 14.018204 -389.17251 0 228300 -389.17254 -389.17254 -6.4979103 7.1264578 -16.363417 -10.256772 -389.17254 0 228400 -389.17254 -389.17254 -0.31631761 0.19142919 -0.49963181 -0.64075022 -389.17254 0 228500 -389.17254 -389.17254 0.29483269 0.42874221 0.28173935 0.1740165 -389.17254 0 228600 -389.17254 -389.17254 0.01927774 0.017906591 0.03055351 0.0093731183 -389.17254 0 228700 -389.17254 -389.17254 3.5429002e-05 0.0002059371 -6.4132968e-05 -3.5517123e-05 -389.17254 0 228800 -389.17254 -389.17254 5.0176835e-07 -2.7547835e-07 -1.4188142e-07 1.9226648e-06 -389.17254 0 228823 -389.17254 -389.17254 -6.5401245e-07 -5.8607423e-07 -9.0932516e-07 -4.6663796e-07 -389.17254 0 Loop time of 0.568813 on 1 procs for 726 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 = -389.166698215 -389.172540923 -389.172540923 Force two-norm initial, final = 0.983948 4.73877e-09 Force max component initial, final = 0.936065 1.10066e-09 Final line search alpha, max atom move = 1 1.10066e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46276 | 0.46276 | 0.46276 | 0.0 | 81.35 Neigh | 0.035873 | 0.035873 | 0.035873 | 0.0 | 6.31 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 3.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05128 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 228823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228823 -389.1045 -389.1045 168.22289 -112.12092 -19.835389 636.62498 -389.1045 0 228900 -389.10851 -389.10851 -15.072201 17.293349 -56.718339 -5.7916136 -389.10851 0 229000 -389.10856 -389.10856 -1.8018466 -3.3807594 2.7419577 -4.7667381 -389.10856 0 229100 -389.10856 -389.10856 0.25299125 0.30773975 0.30641674 0.14481725 -389.10856 0 229200 -389.10856 -389.10856 -0.0064717459 0.53378072 -0.19555725 -0.35763871 -389.10856 0 229300 -389.10856 -389.10856 0.040225621 0.036205312 0.030789222 0.053682329 -389.10856 0 229400 -389.10856 -389.10856 -0.0014294285 -0.0010490245 -0.0021284616 -0.0011107994 -389.10856 0 229500 -389.10856 -389.10856 3.5161181e-06 8.4626752e-06 1.5586223e-05 -1.3500544e-05 -389.10856 0 229600 -389.10856 -389.10856 -5.5226357e-07 -5.2275984e-07 -5.9965638e-07 -5.3437448e-07 -389.10856 0 229691 -389.10856 -389.10856 -4.5320369e-09 1.8907386e-09 -9.2251088e-09 -6.2617404e-09 -389.10856 0 Loop time of 0.657696 on 1 procs for 868 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 = -389.104498073 -389.108557242 -389.108557242 Force two-norm initial, final = 0.820927 1.41939e-11 Force max component initial, final = 0.7706 1.11699e-11 Final line search alpha, max atom move = 1 1.11699e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 82.79 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 4.74 Comm | 0.020428 | 0.020428 | 0.020428 | 0.0 | 3.11 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.12 Other | | 0.06061 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 229691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229691 -389.04876 -389.04876 131.77457 -97.211433 -36.180819 528.71597 -389.04876 0 229700 -389.05104 -389.05104 -138.94868 -134.25724 -123.19073 -159.39807 -389.05104 0 229800 -389.05164 -389.05164 -1.2156756 0.55759363 -1.3555466 -2.8490737 -389.05164 0 229900 -389.05164 -389.05164 0.61530206 -0.64716273 -0.28459613 2.777665 -389.05164 0 230000 -389.05164 -389.05164 0.49812809 -0.49993626 1.9770265 0.017294068 -389.05164 0 230100 -389.05164 -389.05164 -0.18404277 -0.063081744 0.15621879 -0.64526536 -389.05164 0 230200 -389.05164 -389.05164 -0.21835389 -0.079393971 -0.46458509 -0.11108261 -389.05164 0 230300 -389.05164 -389.05164 -0.029426388 0.036321956 -0.084023166 -0.040577956 -389.05164 0 230311 -389.05164 -389.05164 0.027093544 0.052599274 0.017992974 0.010688384 -389.05164 0 Loop time of 0.496734 on 1 procs for 620 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 = -389.048759033 -389.051643889 -389.051643889 Force two-norm initial, final = 0.684405 8.18971e-05 Force max component initial, final = 0.640182 6.37083e-05 Final line search alpha, max atom move = 1 6.37083e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 79.35 Neigh | 0.040325 | 0.040325 | 0.040325 | 0.0 | 8.12 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 3.27 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.12 Other | | 0.04528 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 230311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230311 -389.00231 -389.00231 125.50064 -25.045216 -37.786375 439.33351 -389.00231 0 230400 -389.00435 -389.00435 2.6528529 4.6421131 0.85057922 2.4658664 -389.00435 0 230500 -389.00436 -389.00436 -2.4304338 -0.31378721 -4.4613476 -2.5161666 -389.00436 0 230600 -389.00436 -389.00436 -0.042635905 -0.076610654 -0.10481715 0.053520095 -389.00436 0 230700 -389.00436 -389.00436 -0.0094379907 -0.058551517 0.064766982 -0.034529437 -389.00436 0 230800 -389.00436 -389.00436 0.00039913209 0.00043862714 0.00040628123 0.00035248791 -389.00436 0 230900 -389.00436 -389.00436 1.7595515e-07 2.4906241e-06 -3.4365718e-06 1.4738132e-06 -389.00436 0 231000 -389.00436 -389.00436 -1.6790941e-07 -2.1727886e-07 -2.018769e-07 -8.4572468e-08 -389.00436 0 231071 -389.00436 -389.00436 -1.1042349e-08 -1.9423061e-08 -2.0380958e-08 6.6769741e-09 -389.00436 0 Loop time of 0.594847 on 1 procs for 760 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 = -389.002308054 -389.004359124 -389.004359124 Force two-norm initial, final = 0.561654 3.68538e-11 Force max component initial, final = 0.532099 2.46911e-11 Final line search alpha, max atom move = 1 2.46911e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49139 | 0.49139 | 0.49139 | 0.0 | 82.61 Neigh | 0.026847 | 0.026847 | 0.026847 | 0.0 | 4.51 Comm | 0.018882 | 0.018882 | 0.018882 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.05686 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 231071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231071 -388.96837 -388.96837 120.98508 50.919851 -37.393524 349.42891 -388.96837 0 231100 -388.96959 -388.96959 -3.9521745 -13.652245 16.487933 -14.692211 -388.96959 0 231200 -388.96971 -388.96971 -0.15936398 -1.5569821 0.29449262 0.78439759 -388.96971 0 231300 -388.96971 -388.96971 0.2539253 -0.084466746 0.3585417 0.48770093 -388.96971 0 231400 -388.96971 -388.96971 0.17443979 0.18262057 0.34059487 0.00010393 -388.96971 0 231500 -388.96971 -388.96971 0.005466438 0.17418191 -0.12754499 -0.030237602 -388.96971 0 231600 -388.96971 -388.96971 0.087083036 -0.080688889 0.28302158 0.058916412 -388.96971 0 231700 -388.96971 -388.96971 -0.061303694 0.19432848 -0.24391822 -0.13432134 -388.96971 0 231800 -388.96971 -388.96971 0.0038166332 0.031114407 0.018709626 -0.038374134 -388.96971 0 231839 -388.96971 -388.96971 -0.0081201579 -0.0082626175 -0.010283497 -0.0058143589 -388.96971 0 Loop time of 0.576062 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968373374 -388.969711397 -388.969711397 Force two-norm initial, final = 0.450713 3.83776e-05 Force max component initial, final = 0.423321 1.24615e-05 Final line search alpha, max atom move = 1 1.24615e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48273 | 0.48273 | 0.48273 | 0.0 | 83.80 Neigh | 0.020933 | 0.020933 | 0.020933 | 0.0 | 3.63 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 3.08 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.12 Other | | 0.05378 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 231839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231839 -388.94818 -388.94818 103.35479 94.635316 -35.094169 250.52322 -388.94818 0 231900 -388.94887 -388.94887 0.58261268 -2.4950726 3.5354332 0.70747742 -388.94887 0 232000 -388.94888 -388.94888 0.18229381 -1.0714423 0.41864044 1.1996833 -388.94888 0 232100 -388.94888 -388.94888 -0.24832036 -0.31377571 -0.033719619 -0.39746575 -388.94888 0 232200 -388.94888 -388.94888 0.35701716 0.21129087 0.51117999 0.34858061 -388.94888 0 232300 -388.94888 -388.94888 0.007822977 0.0091160715 0.0087635898 0.0055892697 -388.94888 0 232400 -388.94888 -388.94888 -8.0470309e-07 -6.2077693e-05 1.3756436e-05 4.5907148e-05 -388.94888 0 232500 -388.94888 -388.94888 -3.6599106e-07 -4.0806297e-07 8.2130039e-08 -7.7204026e-07 -388.94888 0 232547 -388.94888 -388.94888 -7.4111803e-08 -6.3389568e-08 6.3687457e-08 -2.226333e-07 -388.94888 0 Loop time of 0.533735 on 1 procs for 708 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 = -388.948179286 -388.948882951 -388.948882951 Force two-norm initial, final = 0.340652 2.96235e-10 Force max component initial, final = 0.303575 2.69789e-10 Final line search alpha, max atom move = 1 2.69789e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 84.56 Neigh | 0.01447 | 0.01447 | 0.01447 | 0.0 | 2.71 Comm | 0.016398 | 0.016398 | 0.016398 | 0.0 | 3.07 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.05074 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 232547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232547 -388.93953 -388.93953 63.10767 74.816277 -25.065468 139.5722 -388.93953 0 232600 -388.93974 -388.93974 9.4443652 -7.4205879 28.787536 6.9661471 -388.93974 0 232700 -388.93975 -388.93975 -0.29870697 -0.36615689 -0.25830296 -0.27166107 -388.93975 0 232800 -388.93975 -388.93975 -0.0047640102 -0.032225719 -0.016670372 0.03460406 -388.93975 0 232839 -388.93975 -388.93975 -0.0084829318 -0.0073061843 -0.023794635 0.0056520239 -388.93975 0 Loop time of 0.231211 on 1 procs for 292 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939533063 -388.939749201 -388.939749201 Force two-norm initial, final = 0.200792 3.14075e-05 Force max component initial, final = 0.169163 2.88434e-05 Final line search alpha, max atom move = 1 2.88434e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18741 | 0.18741 | 0.18741 | 0.0 | 81.06 Neigh | 0.015047 | 0.015047 | 0.015047 | 0.0 | 6.51 Comm | 0.007395 | 0.007395 | 0.007395 | 0.0 | 3.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.11 Other | | 0.02104 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 232839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232839 -388.93873 -388.93873 10.516098 16.324914 -10.8867 26.110081 -388.93873 0 232900 -388.93873 -388.93873 0.66740243 0.1099557 1.6155168 0.27673478 -388.93873 0 233000 -388.93873 -388.93873 0.16587804 -0.12798281 0.56792439 0.057692545 -388.93873 0 233100 -388.93873 -388.93873 0.28632679 0.55853125 0.41377878 -0.11332967 -388.93873 0 233200 -388.93873 -388.93873 0.046084126 0.0031508799 0.03766395 0.097437547 -388.93873 0 233300 -388.93873 -388.93873 -0.002411643 -0.0041075107 0.022786709 -0.025914127 -388.93873 0 233400 -388.93873 -388.93873 -4.9849197e-06 8.7750703e-05 -2.3644519e-06 -0.00010034101 -388.93873 0 233461 -388.93873 -388.93873 1.1237314e-05 7.4419159e-05 7.9712499e-06 -4.8678466e-05 -388.93873 0 Loop time of 0.436448 on 1 procs for 622 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 = -388.938728899 -388.938734022 -388.938734022 Force two-norm initial, final = 0.0400991 1.086e-07 Force max component initial, final = 0.0316494 9.02082e-08 Final line search alpha, max atom move = 1 9.02082e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37806 | 0.37806 | 0.37806 | 0.0 | 86.62 Neigh | 0.002882 | 0.002882 | 0.002882 | 0.0 | 0.66 Comm | 0.0129 | 0.0129 | 0.0129 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.14 Other | | 0.0419 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233461 -388.94521 -388.94521 -41.689124 -39.233399 2.0331292 -87.867102 -388.94521 0 233500 -388.94532 -388.94532 -2.0106277 -3.5326038 -1.763094 -0.73618537 -388.94532 0 233600 -388.94532 -388.94532 -0.58482047 0.11244634 -1.04299 -0.82391772 -388.94532 0 233691 -388.94532 -388.94532 0.036209575 0.091302645 0.064887309 -0.04756123 -388.94532 0 Loop time of 0.170586 on 1 procs for 230 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94521333 -388.945322558 -388.945322558 Force two-norm initial, final = 0.122291 0.000156201 Force max component initial, final = 0.10651 0.000110668 Final line search alpha, max atom move = 1 0.000110668 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14067 | 0.14067 | 0.14067 | 0.0 | 82.46 Neigh | 0.0087831 | 0.0087831 | 0.0087831 | 0.0 | 5.15 Comm | 0.0054066 | 0.0054066 | 0.0054066 | 0.0 | 3.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.12 Other | | 0.01549 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 233691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233691 -388.96232 -388.96232 -90.581928 -73.336007 9.4429705 -207.85275 -388.96232 0 233700 -388.96267 -388.96267 -112.75248 -83.25925 -94.014702 -160.98348 -388.96267 0 233800 -388.96286 -388.96286 -2.6548729 3.7427811 -6.4178075 -5.2895921 -388.96286 0 233900 -388.96287 -388.96287 2.9991701 4.8636854 6.0065131 -1.8726883 -388.96287 0 234000 -388.96287 -388.96287 -0.22121034 0.11838203 -0.27427182 -0.50774123 -388.96287 0 234100 -388.96287 -388.96287 0.0049439313 0.0064031551 0.0055918173 0.0028368215 -388.96287 0 234200 -388.96287 -388.96287 0.0011573796 0.0020617202 0.0014566172 -4.6198628e-05 -388.96287 0 234300 -388.96287 -388.96287 1.1582236e-05 4.4977839e-06 1.8309508e-05 1.1939415e-05 -388.96287 0 234400 -388.96287 -388.96287 3.6834086e-09 8.1108153e-07 -4.3568655e-07 -3.6434476e-07 -388.96287 0 234500 -388.96287 -388.96287 -1.6015272e-08 -9.5334384e-09 1.4251431e-08 -5.2763807e-08 -388.96287 0 234560 -388.96287 -388.96287 2.4463795e-09 1.9316538e-09 1.0726516e-09 4.3348332e-09 -388.96287 0 Loop time of 0.673168 on 1 procs for 869 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.962323991 -388.962871292 -388.962871292 Force two-norm initial, final = 0.278887 6.6767e-12 Force max component initial, final = 0.251933 5.25392e-12 Final line search alpha, max atom move = 1 5.25392e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56452 | 0.56452 | 0.56452 | 0.0 | 83.86 Neigh | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.22 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.07 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.06525 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 234560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234560 -388.99321 -388.99321 -120.1788 -52.14404 8.5033394 -316.89569 -388.99321 0 234600 -388.99434 -388.99434 9.8885529 8.5664233 61.992956 -40.893721 -388.99434 0 234700 -388.99442 -388.99442 2.0168227 2.00856 -1.4395603 5.4814684 -388.99442 0 234800 -388.99442 -388.99442 1.0604637 1.8617445 0.97620931 0.34343716 -388.99442 0 234900 -388.99442 -388.99442 -0.28138133 -0.80216071 0.10043554 -0.1424188 -388.99442 0 235000 -388.99442 -388.99442 -0.025375075 0.061649484 0.097032717 -0.23480742 -388.99442 0 235100 -388.99442 -388.99442 -0.011446696 -0.011911397 -0.01588765 -0.0065410412 -388.99442 0 235200 -388.99442 -388.99442 -0.00016088842 -0.00019454864 -0.0006197032 0.0003315866 -388.99442 0 235300 -388.99442 -388.99442 -1.4928342e-05 -0.00036021247 0.0003273006 -1.1873153e-05 -388.99442 0 235374 -388.99442 -388.99442 9.6317294e-09 8.0896298e-08 -1.3273855e-07 8.0737444e-08 -388.99442 0 Loop time of 0.615571 on 1 procs for 814 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993212383 -388.994418196 -388.994418196 Force two-norm initial, final = 0.406799 3.55325e-10 Force max component initial, final = 0.384027 1.60815e-10 Final line search alpha, max atom move = 1 1.60815e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49969 | 0.49969 | 0.49969 | 0.0 | 81.17 Neigh | 0.037909 | 0.037909 | 0.037909 | 0.0 | 6.16 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 3.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.05721 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235374 -389.03757 -389.03757 -123.57476 15.960907 5.0232015 -391.70839 -389.03757 0 235400 -389.03913 -389.03913 45.950345 -13.050331 26.012208 124.88916 -389.03913 0 235500 -389.03938 -389.03938 -4.1279762 -6.7781642 -18.957346 13.351582 -389.03938 0 235600 -389.03942 -389.03942 0.18676978 0.70674895 0.15638629 -0.30282589 -389.03942 0 235700 -389.03942 -389.03942 0.11305011 0.24445307 -0.052169362 0.14686662 -389.03942 0 235788 -389.03942 -389.03942 -0.060941186 -0.04747374 -0.076190913 -0.059158906 -389.03942 0 Loop time of 0.356507 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037570668 -389.0394189 -389.0394189 Force two-norm initial, final = 0.498331 0.000130364 Force max component initial, final = 0.474566 9.2283e-05 Final line search alpha, max atom move = 1 9.2283e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23999 | 0.23999 | 0.23999 | 0.0 | 67.32 Neigh | 0.075238 | 0.075238 | 0.075238 | 0.0 | 21.10 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.88 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.10 Other | | 0.02701 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 214 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235788 -389.09193 -389.09193 -111.78119 101.20311 4.8901608 -441.43684 -389.09193 0 235800 -389.09385 -389.09385 -46.361194 -127.77652 -52.13165 40.824592 -389.09385 0 235900 -389.09435 -389.09435 -1.1712496 13.655284 0.043062925 -17.212095 -389.09435 0 236000 -389.09436 -389.09436 1.1070709 2.7867889 -2.4157452 2.950169 -389.09436 0 236100 -389.09436 -389.09436 -0.48251839 -0.26491615 -1.0844467 -0.098192275 -389.09436 0 236200 -389.09436 -389.09436 0.039555447 -0.016910303 0.013992042 0.1215846 -389.09436 0 236300 -389.09436 -389.09436 0.09756276 0.32764166 -0.060291961 0.025338582 -389.09436 0 236400 -389.09436 -389.09436 0.00065614476 -0.0049579631 0.0041207522 0.0028056452 -389.09436 0 236500 -389.09436 -389.09436 -0.00019079041 -0.00020854791 -0.00018683231 -0.00017699101 -389.09436 0 236600 -389.09436 -389.09436 -1.336799e-08 -6.962553e-08 3.1863208e-08 -2.3416491e-09 -389.09436 0 236700 -389.09436 -389.09436 -1.7049257e-08 -3.1708556e-09 -2.6089873e-08 -2.1887043e-08 -389.09436 0 236710 -389.09436 -389.09436 -1.5206351e-09 -1.366194e-09 -1.7945904e-09 -1.4011208e-09 -389.09436 0 Loop time of 0.699769 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091927163 -389.094364099 -389.094364099 Force two-norm initial, final = 0.576864 6.38693e-12 Force max component initial, final = 0.534668 2.17311e-12 Final line search alpha, max atom move = 1 2.17311e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57699 | 0.57699 | 0.57699 | 0.0 | 82.46 Neigh | 0.033627 | 0.033627 | 0.033627 | 0.0 | 4.81 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 3.12 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.12 Other | | 0.06624 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 236710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236710 -389.15223 -389.15223 -122.28622 141.03131 0.3548337 -508.24481 -389.15223 0 236800 -389.15541 -389.15541 -21.756195 -5.6466006 -28.96217 -30.659815 -389.15541 0 236900 -389.15549 -389.15549 0.5794151 -1.4041558 0.48608364 2.6563175 -389.15549 0 237000 -389.15549 -389.15549 0.40976746 0.82473644 -0.29634944 0.70091539 -389.15549 0 237100 -389.15549 -389.15549 0.35621 0.069464002 0.33393612 0.66522987 -389.15549 0 237200 -389.15549 -389.15549 0.030505673 0.045643509 0.039472166 0.0064013444 -389.15549 0 237300 -389.15549 -389.15549 0.0076944887 0.0095630368 0.019266372 -0.0057459423 -389.15549 0 237327 -389.15549 -389.15549 -0.0018513218 -0.0033530292 -0.0038382702 0.001637334 -389.15549 0 Loop time of 0.46889 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15222801 -389.155488896 -389.155488896 Force two-norm initial, final = 0.671407 1.10413e-05 Force max component initial, final = 0.615429 4.64662e-06 Final line search alpha, max atom move = 1 4.64662e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3662 | 0.3662 | 0.3662 | 0.0 | 78.10 Neigh | 0.046025 | 0.046025 | 0.046025 | 0.0 | 9.82 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 3.36 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.12 Other | | 0.0402 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237327 -389.21699 -389.21699 -192.12662 89.693649 -22.147977 -643.92553 -389.21699 0 237400 -389.22175 -389.22175 -7.1504359 -2.9295905 -16.730803 -1.7909143 -389.22175 0 237500 -389.22187 -389.22187 -1.8706457 -4.5494614 -2.954252 1.8917762 -389.22187 0 237600 -389.22188 -389.22188 -0.23726015 -0.39873373 -0.049468696 -0.26357802 -389.22188 0 237700 -389.22188 -389.22188 -0.00027418868 0.00095994133 -0.003814661 0.0020321536 -389.22188 0 237800 -389.22188 -389.22188 -5.8422669e-06 -4.1967604e-05 0.00013749948 -0.00011305868 -389.22188 0 237900 -389.22188 -389.22188 9.0165576e-08 4.0616137e-08 -2.5592706e-07 4.8580766e-07 -389.22188 0 238000 -389.22188 -389.22188 6.7075541e-09 4.4094147e-08 -4.624261e-08 2.2271125e-08 -389.22188 0 238038 -389.22188 -389.22188 -5.8194081e-10 -8.8832279e-10 -1.3268868e-09 4.6938716e-10 -389.22188 0 Loop time of 0.526413 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 = -389.216990248 -389.221875868 -389.221875868 Force two-norm initial, final = 0.824378 2.6525e-12 Force max component initial, final = 0.779508 1.60571e-12 Final line search alpha, max atom move = 1 1.60571e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42839 | 0.42839 | 0.42839 | 0.0 | 81.38 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 6.36 Comm | 0.016714 | 0.016714 | 0.016714 | 0.0 | 3.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.11 Other | | 0.04711 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 101 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 : 238038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238038 -389.28929 -389.28929 -301.47973 -5.3736987 -49.576093 -849.4894 -389.28929 0 238100 -389.29665 -389.29665 -23.006484 12.499292 -61.33332 -20.185424 -389.29665 0 238200 -389.29696 -389.29696 -1.029585 -7.4182741 2.0574011 2.272118 -389.29696 0 238300 -389.29697 -389.29697 2.2991932 5.4694491 2.7025533 -1.274423 -389.29697 0 238400 -389.29697 -389.29697 -2.0475483 -1.6253527 -3.8685432 -0.64874902 -389.29697 0 238500 -389.29697 -389.29697 0.70000836 -0.056316072 0.68007108 1.4762701 -389.29697 0 238600 -389.29697 -389.29697 0.52692785 0.9916673 0.22849314 0.36062311 -389.29697 0 238700 -389.29697 -389.29697 0.18707333 0.25366409 0.44523027 -0.13767436 -389.29697 0 238800 -389.29697 -389.29697 -0.0049521894 -0.018771883 0.038446307 -0.034530992 -389.29697 0 238890 -389.29697 -389.29697 -0.00068241938 0.0089259704 -0.00049881773 -0.010474411 -389.29697 0 Loop time of 0.668929 on 1 procs for 852 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289285864 -389.296973426 -389.296973426 Force two-norm initial, final = 1.06905 1.66876e-05 Force max component initial, final = 1.02795 1.26747e-05 Final line search alpha, max atom move = 1 1.26747e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54267 | 0.54267 | 0.54267 | 0.0 | 81.13 Neigh | 0.040981 | 0.040981 | 0.040981 | 0.0 | 6.13 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 3.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.06257 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238890 -389.37405 -389.37405 -375.26856 -42.040439 -48.362821 -1035.4024 -389.37405 0 238900 -389.38153 -389.38153 -3.781958 91.527612 -82.672491 -20.200995 -389.38153 0 239000 -389.38447 -389.38447 -16.397134 -37.836582 -14.487045 3.132224 -389.38447 0 239100 -389.38455 -389.38455 0.11045463 -2.0252259 4.0859122 -1.7293224 -389.38455 0 239200 -389.38455 -389.38455 1.0756228 -0.287321 3.324126 0.19006339 -389.38455 0 239300 -389.38455 -389.38455 -0.0035511665 -0.047657422 -0.019316893 0.056320815 -389.38455 0 239400 -389.38455 -389.38455 0.0014338753 0.0038212505 0.0011078914 -0.00062751588 -389.38455 0 239500 -389.38455 -389.38455 -0.00033120981 -0.0016844596 -0.00083080013 0.0015216302 -389.38455 0 239600 -389.38455 -389.38455 7.7177985e-06 -2.5749399e-05 -5.3255563e-05 0.00010215836 -389.38455 0 239676 -389.38455 -389.38455 9.5486706e-09 6.7049769e-09 2.2651091e-08 -7.1005614e-10 -389.38455 0 Loop time of 0.621023 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374049733 -389.384551074 -389.384551074 Force two-norm initial, final = 1.29569 4.10142e-11 Force max component initial, final = 1.25217 2.73747e-11 Final line search alpha, max atom move = 1 2.73747e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49724 | 0.49724 | 0.49724 | 0.0 | 80.07 Neigh | 0.045483 | 0.045483 | 0.045483 | 0.0 | 7.32 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 3.28 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.05705 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 239676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239676 -389.47115 -389.47115 -387.23233 -30.627413 -24.606414 -1106.4631 -389.47115 0 239700 -389.48055 -389.48055 -28.557392 6.6115893 -4.4289185 -87.854847 -389.48055 0 239800 -389.48242 -389.48242 13.661149 37.682997 16.739283 -13.438832 -389.48242 0 239900 -389.4825 -389.4825 0.72278415 -1.9431773 1.7143276 2.3972021 -389.4825 0 240000 -389.4825 -389.4825 1.3941465 1.3602688 2.0782925 0.7438783 -389.4825 0 240100 -389.4825 -389.4825 0.093502551 -0.020464388 0.34291327 -0.041941228 -389.4825 0 240200 -389.4825 -389.4825 0.005976412 0.0061168776 0.0091709343 0.0026414243 -389.4825 0 240300 -389.4825 -389.4825 0.0061568614 0.00077760742 0.014964147 0.0027288299 -389.4825 0 240400 -389.4825 -389.4825 1.5264274e-05 0.00026931382 -0.00092567326 0.00070215226 -389.4825 0 240487 -389.4825 -389.4825 5.738973e-08 -7.296648e-07 2.9435876e-07 6.0747522e-07 -389.4825 0 Loop time of 0.638935 on 1 procs for 811 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 = -389.47114724 -389.482499825 -389.482499825 Force two-norm initial, final = 1.38107 1.36101e-09 Force max component initial, final = 1.33713 8.81065e-10 Final line search alpha, max atom move = 1 8.81065e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49995 | 0.49995 | 0.49995 | 0.0 | 78.25 Neigh | 0.060292 | 0.060292 | 0.060292 | 0.0 | 9.44 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 3.35 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.13 Other | | 0.05636 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 157 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 : 240487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240487 -389.57257 -389.57257 -375.45143 -56.942749 -9.1094583 -1060.3021 -389.57257 0 240500 -389.58049 -389.58049 -277.52395 203.0341 -492.51208 -543.09387 -389.58049 0 240600 -389.58258 -389.58258 -3.6393397 -41.366718 11.462761 18.985938 -389.58258 0 240700 -389.58272 -389.58272 0.37482851 0.72545898 0.58726344 -0.1882369 -389.58272 0 240800 -389.58272 -389.58272 -0.13900246 -0.1014652 -0.16506128 -0.15048091 -389.58272 0 240900 -389.58272 -389.58272 -0.020401005 0.027702106 -0.022894195 -0.066010925 -389.58272 0 241000 -389.58272 -389.58272 -0.0094487896 -0.0073623609 -0.017296822 -0.0036871859 -389.58272 0 241100 -389.58272 -389.58272 -0.001608683 -0.010141472 0.00035717301 0.0049582498 -389.58272 0 241200 -389.58272 -389.58272 -2.5561478e-07 2.3094482e-05 -2.6825494e-05 2.9641677e-06 -389.58272 0 241245 -389.58272 -389.58272 1.7781881e-06 -3.343528e-05 1.6087305e-05 2.2682539e-05 -389.58272 0 Loop time of 0.621445 on 1 procs for 758 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 = -389.572570636 -389.582719359 -389.582719359 Force two-norm initial, final = 1.32644 5.63916e-08 Force max component initial, final = 1.28043 4.03479e-08 Final line search alpha, max atom move = 1 4.03479e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48034 | 0.48034 | 0.48034 | 0.0 | 77.29 Neigh | 0.063616 | 0.063616 | 0.063616 | 0.0 | 10.24 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.40 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.05544 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 156 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 : 241245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241245 -389.66673 -389.66673 -346.31768 -126.43388 5.8030427 -918.32221 -389.66673 0 241300 -389.67388 -389.67388 -61.852612 -91.125839 -81.810965 -12.621033 -389.67388 0 241400 -389.67421 -389.67421 -4.1725749 -8.4926419 -9.7502217 5.7251389 -389.67421 0 241500 -389.67424 -389.67424 0.51553799 -0.073025454 2.2281689 -0.60852953 -389.67424 0 241600 -389.67425 -389.67425 0.35911774 0.40939316 0.32476228 0.34319778 -389.67425 0 241700 -389.67425 -389.67425 0.042852548 0.04103422 0.050654875 0.036868549 -389.67425 0 241800 -389.67425 -389.67425 0.092238609 0.051163808 0.13060833 0.094943684 -389.67425 0 241900 -389.67425 -389.67425 0.0053028145 -0.0038433076 0.0079395329 0.011812218 -389.67425 0 242000 -389.67425 -389.67425 0.0019616595 0.0014650209 0.0022400942 0.0021798632 -389.67425 0 242100 -389.67425 -389.67425 2.0174239e-06 4.6725127e-06 -2.2299941e-07 1.6027585e-06 -389.67425 0 242200 -389.67425 -389.67425 2.6524364e-08 5.5146854e-09 1.0077237e-07 -2.6713963e-08 -389.67425 0 242233 -389.67425 -389.67425 -1.1493597e-08 -1.7391536e-08 -4.0075687e-10 -1.6688498e-08 -389.67425 0 Loop time of 0.777431 on 1 procs for 988 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.666734393 -389.674246458 -389.674246458 Force two-norm initial, final = 1.16008 3.18693e-11 Force max component initial, final = 1.10828 2.09776e-11 Final line search alpha, max atom move = 1 2.09776e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60979 | 0.60979 | 0.60979 | 0.0 | 78.44 Neigh | 0.069315 | 0.069315 | 0.069315 | 0.0 | 8.92 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 3.41 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.12 Other | | 0.07071 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 202 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242233 -389.74082 -389.74082 -281.76795 -193.72054 45.256388 -696.83969 -389.74082 0 242300 -389.7449 -389.7449 -35.212597 -74.851116 10.705317 -41.491991 -389.7449 0 242400 -389.74502 -389.74502 -0.50860402 -0.97838709 -0.3481528 -0.19927216 -389.74502 0 242500 -389.74502 -389.74502 -0.77173927 -0.090843895 -1.1298126 -1.0945613 -389.74502 0 242600 -389.74502 -389.74502 -0.0088842791 -0.079766908 -0.012957117 0.066071188 -389.74502 0 242700 -389.74502 -389.74502 -0.14864161 -0.21741059 0.009117931 -0.23763218 -389.74502 0 242800 -389.74502 -389.74502 0.053743839 0.10007751 0.070845552 -0.0096915469 -389.74502 0 242900 -389.74502 -389.74502 -0.0015884957 -0.012322044 -0.023217916 0.030774473 -389.74502 0 243000 -389.74502 -389.74502 -0.0012611462 0.019273137 -0.046110603 0.023054027 -389.74502 0 243100 -389.74502 -389.74502 -1.4849415e-06 8.4424688e-06 3.1420861e-06 -1.6039379e-05 -389.74502 0 243200 -389.74502 -389.74502 4.003023e-08 9.0728932e-08 8.5605909e-08 -5.624415e-08 -389.74502 0 243245 -389.74502 -389.74502 -1.5823144e-09 -6.0819094e-09 -1.1879177e-08 1.3214143e-08 -389.74502 0 Loop time of 0.785127 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 = -389.740822615 -389.745018757 -389.745018757 Force two-norm initial, final = 0.905913 4.8081e-11 Force max component initial, final = 0.840561 1.59397e-11 Final line search alpha, max atom move = 1 1.59397e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65229 | 0.65229 | 0.65229 | 0.0 | 83.08 Neigh | 0.030179 | 0.030179 | 0.030179 | 0.0 | 3.84 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 3.26 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.13 Other | | 0.07585 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 243245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243245 -389.78348 -389.78348 -190.09174 -248.04623 102.38528 -424.61427 -389.78348 0 243300 -389.78485 -389.78485 0.85468877 -52.365868 31.809232 23.120702 -389.78485 0 243400 -389.7849 -389.7849 -4.6784489 -3.048376 -4.068989 -6.9179819 -389.7849 0 243500 -389.7849 -389.7849 -0.362591 -0.77558273 0.56646758 -0.87865785 -389.7849 0 243600 -389.7849 -389.7849 0.10218549 -0.090196912 0.095964713 0.30078868 -389.7849 0 243700 -389.7849 -389.7849 0.067121339 0.066921347 -0.032989434 0.1674321 -389.7849 0 243800 -389.7849 -389.7849 0.072046329 0.034471109 0.091336177 0.0903317 -389.7849 0 243900 -389.7849 -389.7849 0.03038233 0.042728028 0.0097593897 0.038659572 -389.7849 0 244000 -389.7849 -389.7849 -2.69997e-05 -5.1985632e-05 -3.3885515e-05 4.8720476e-06 -389.7849 0 244100 -389.7849 -389.7849 -3.2266021e-05 -4.3116707e-05 -3.8030931e-05 -1.5650426e-05 -389.7849 0 244200 -389.7849 -389.7849 -1.0999557e-08 -5.8285422e-08 -1.3035165e-08 3.8321916e-08 -389.7849 0 244300 -389.7849 -389.7849 -1.3347443e-08 -2.4115037e-08 -1.678337e-08 8.5607755e-10 -389.7849 0 244351 -389.7849 -389.7849 4.3393255e-09 1.6511471e-09 5.7929232e-09 5.5739063e-09 -389.7849 0 Loop time of 0.79292 on 1 procs for 1106 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 = -389.78348048 -389.784902913 -389.784902913 Force two-norm initial, final = 0.621278 1.00469e-11 Force max component initial, final = 0.512002 6.98287e-12 Final line search alpha, max atom move = 1 6.98287e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66956 | 0.66956 | 0.66956 | 0.0 | 84.44 Neigh | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.81 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 3.09 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.13 Other | | 0.07536 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 244351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244351 -389.78952 -389.78952 -88.752243 -287.90509 154.54184 -132.89348 -389.78952 0 244400 -389.78964 -389.78964 -3.7406486 -15.126117 6.3452035 -2.441032 -389.78964 0 244500 -389.78964 -389.78964 -0.013323677 0.028752637 -0.070488316 0.001764648 -389.78964 0 244600 -389.78964 -389.78964 -0.033797667 -0.073831896 0.029686995 -0.0572481 -389.78964 0 244700 -389.78964 -389.78964 -0.000682566 -0.0014580875 -0.001791139 0.0012015285 -389.78964 0 244800 -389.78964 -389.78964 -2.020694e-07 -9.0964053e-07 5.170645e-07 -2.1363216e-07 -389.78964 0 244841 -389.78964 -389.78964 -8.7944916e-09 -2.8259859e-08 2.233061e-08 -2.0454226e-08 -389.78964 0 Loop time of 0.348237 on 1 procs for 490 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.78951736 -389.789641095 -389.789641095 Force two-norm initial, final = 0.426108 8.95365e-11 Force max component initial, final = 0.347079 3.4071e-11 Final line search alpha, max atom move = 1 3.4071e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29712 | 0.29712 | 0.29712 | 0.0 | 85.32 Neigh | 0.0059843 | 0.0059843 | 0.0059843 | 0.0 | 1.72 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 3.04 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.13 Other | | 0.03399 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244841 -389.76205 -389.76205 15.696584 -297.12257 189.9302 154.28213 -389.76205 0 244900 -389.76244 -389.76244 -0.73626368 1.3182286 0.80694322 -4.3339629 -389.76244 0 245000 -389.76244 -389.76244 0.13579884 -0.35577429 -0.17404871 0.93721951 -389.76244 0 245100 -389.76244 -389.76244 0.0010700689 -0.006265591 0.014968115 -0.0054923175 -389.76244 0 245169 -389.76244 -389.76244 -8.771265e-05 -0.00037140146 0.00033686912 -0.00022860561 -389.76244 0 Loop time of 0.240567 on 1 procs for 328 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 = -389.762050567 -389.762441686 -389.762441686 Force two-norm initial, final = 0.470717 6.67415e-07 Force max component initial, final = 0.358156 4.47804e-07 Final line search alpha, max atom move = 1 4.47804e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19691 | 0.19691 | 0.19691 | 0.0 | 81.85 Neigh | 0.013171 | 0.013171 | 0.013171 | 0.0 | 5.48 Comm | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 3.21 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.11 Other | | 0.02245 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 245169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245169 -389.709 -389.709 202.80748 46.203869 45.738562 516.48001 -389.709 0 245200 -389.71092 -389.71092 -0.30543049 -7.9647101 8.9221308 -1.8737121 -389.71092 0 245300 -389.71111 -389.71111 -2.260671 -2.5207302 -4.3968212 0.13553829 -389.71111 0 245400 -389.71111 -389.71111 -0.7152606 -1.3697408 -0.61884169 -0.15719927 -389.71111 0 245500 -389.71111 -389.71111 -0.026688878 0.033460073 -0.0086328356 -0.10489387 -389.71111 0 245600 -389.71111 -389.71111 0.0031470306 0.0028193501 0.0041865141 0.0024352277 -389.71111 0 245700 -389.71111 -389.71111 3.9188659e-09 -2.1906308e-07 3.6668636e-07 -1.3586669e-07 -389.71111 0 245705 -389.71111 -389.71111 1.9136285e-06 -3.9630692e-06 9.4555302e-06 2.4842441e-07 -389.71111 0 Loop time of 0.40262 on 1 procs for 536 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.708999483 -389.711112205 -389.711112205 Force two-norm initial, final = 0.652541 1.23886e-08 Force max component initial, final = 0.622593 1.14011e-08 Final line search alpha, max atom move = 1 1.14011e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32701 | 0.32701 | 0.32701 | 0.0 | 81.22 Neigh | 0.024505 | 0.024505 | 0.024505 | 0.0 | 6.09 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 3.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.12 Other | | 0.03768 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 245705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245705 -389.65142 -389.65142 139.77154 -237.27511 168.89547 487.69426 -389.65142 0 245800 -389.65362 -389.65362 -3.6035378 -6.594668 0.56490769 -4.780853 -389.65362 0 245900 -389.65364 -389.65364 -0.83632921 -0.85586691 0.66112581 -2.3142465 -389.65364 0 246000 -389.65364 -389.65364 0.29394828 0.19757342 0.2975401 0.38673132 -389.65364 0 246100 -389.65364 -389.65364 0.020938796 0.029511465 -0.020793655 0.054098579 -389.65364 0 246200 -389.65364 -389.65364 0.029211389 0.040807213 0.046921663 -9.4707589e-05 -389.65364 0 246247 -389.65364 -389.65364 -0.0032632561 -0.01045658 0.0065675764 -0.0059007645 -389.65364 0 Loop time of 0.436772 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 = -389.65141565 -389.653636338 -389.653636338 Force two-norm initial, final = 0.710089 1.85953e-05 Force max component initial, final = 0.588043 1.2613e-05 Final line search alpha, max atom move = 1 1.2613e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35845 | 0.35845 | 0.35845 | 0.0 | 82.07 Neigh | 0.021665 | 0.021665 | 0.021665 | 0.0 | 4.96 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 3.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.13 Other | | 0.04206 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 246247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246247 -389.58571 -389.58571 214.93076 -160.99247 171.62248 634.16226 -389.58571 0 246300 -389.58896 -389.58896 -26.94607 54.629323 -52.511472 -82.956062 -389.58896 0 246400 -389.58908 -389.58908 -0.0045013737 0.37003546 -4.1228458 3.7393062 -389.58908 0 246500 -389.58909 -389.58909 0.10933134 -0.017101785 0.31524765 0.029848164 -389.58909 0 246600 -389.58909 -389.58909 -0.0019903682 0.042162271 -0.035852366 -0.01228101 -389.58909 0 246700 -389.58909 -389.58909 0.00023210062 0.0012543468 0.00047009101 -0.0010281359 -389.58909 0 246785 -389.58909 -389.58909 -5.0902798e-06 1.4702652e-05 -2.67703e-05 -3.2031923e-06 -389.58909 0 Loop time of 0.433805 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585713201 -389.589088203 -389.589088203 Force two-norm initial, final = 0.846367 4.15562e-08 Force max component initial, final = 0.764806 3.22927e-08 Final line search alpha, max atom move = 1 3.22927e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34718 | 0.34718 | 0.34718 | 0.0 | 80.03 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 7.15 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 3.29 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04073 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 246785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246785 -389.52396 -389.52396 255.95632 -69.996713 163.46851 674.39717 -389.52396 0 246800 -389.52695 -389.52695 17.568475 62.707974 69.135843 -79.138394 -389.52695 0 246900 -389.52764 -389.52764 10.956787 9.1748403 6.7757328 16.919788 -389.52764 0 247000 -389.52765 -389.52765 0.087076235 -0.42584869 0.47379305 0.21328434 -389.52765 0 247100 -389.52765 -389.52765 -0.99714777 -1.4984194 1.0239309 -2.5169548 -389.52765 0 247200 -389.52765 -389.52765 -0.046725342 -0.15838501 -0.1721453 0.19035429 -389.52765 0 247300 -389.52765 -389.52765 0.021026589 0.028783913 -0.027285368 0.061581221 -389.52765 0 247400 -389.52765 -389.52765 0.032434005 0.042732871 0.027260334 0.027308809 -389.52765 0 247500 -389.52765 -389.52765 0.0020558856 0.0021274905 0.0018085894 0.0022315769 -389.52765 0 247600 -389.52765 -389.52765 -4.5873281e-07 -1.1322214e-06 3.6149048e-06 -3.8588819e-06 -389.52765 0 247700 -389.52765 -389.52765 -2.136941e-08 3.613866e-09 4.8890802e-08 -1.166129e-07 -389.52765 0 247758 -389.52765 -389.52765 3.9306648e-09 4.5261395e-09 1.0679212e-09 6.1979337e-09 -389.52765 0 Loop time of 0.719934 on 1 procs for 973 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523958076 -389.527652582 -389.527652582 Force two-norm initial, final = 0.872648 9.83789e-12 Force max component initial, final = 0.813586 7.47715e-12 Final line search alpha, max atom move = 1 7.47715e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59107 | 0.59107 | 0.59107 | 0.0 | 82.10 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 5.05 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 3.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.0684 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 247758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247758 -389.47324 -389.47324 268.32828 16.199448 144.85444 643.93095 -389.47324 0 247800 -389.47629 -389.47629 54.333441 19.701316 80.321762 62.977245 -389.47629 0 247900 -389.47656 -389.47656 3.1780847 -2.4309394 13.857651 -1.892457 -389.47656 0 248000 -389.47656 -389.47656 -0.22874581 0.12606987 -2.3815183 1.569211 -389.47656 0 248100 -389.47656 -389.47656 0.06280352 0.043813498 0.032267289 0.11232977 -389.47656 0 248200 -389.47656 -389.47656 0.00073870533 -0.0060228598 -0.046013732 0.054252708 -389.47656 0 248300 -389.47656 -389.47656 6.6018102e-05 6.7391723e-05 5.8107198e-05 7.2555386e-05 -389.47656 0 248400 -389.47656 -389.47656 -1.6394599e-07 -1.1034074e-06 1.3501356e-06 -7.3856619e-07 -389.47656 0 248423 -389.47656 -389.47656 1.3905535e-08 -7.2550298e-08 -1.5747028e-08 1.3001393e-07 -389.47656 0 Loop time of 0.483837 on 1 procs for 665 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 = -389.473236148 -389.476562498 -389.476562498 Force two-norm initial, final = 0.824954 3.95816e-10 Force max component initial, final = 0.777125 1.56913e-10 Final line search alpha, max atom move = 1 1.56913e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39249 | 0.39249 | 0.39249 | 0.0 | 81.12 Neigh | 0.031156 | 0.031156 | 0.031156 | 0.0 | 6.44 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04353 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 248423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248423 -389.43705 -389.43705 239.5092 46.676273 111.7267 560.12463 -389.43705 0 248500 -389.43948 -389.43948 -14.375353 -0.97464565 -51.077523 8.9261107 -389.43948 0 248600 -389.43951 -389.43951 1.307581 -2.263526 3.634757 2.5515121 -389.43951 0 248700 -389.43952 -389.43952 0.94848107 0.24688847 2.2474237 0.35113099 -389.43952 0 248800 -389.43952 -389.43952 0.022603406 0.25666186 -0.11802974 -0.0708219 -389.43952 0 248900 -389.43952 -389.43952 -0.0073811001 -0.0080628791 -0.0065605945 -0.0075198268 -389.43952 0 248977 -389.43952 -389.43952 6.0845036e-07 -5.9149801e-05 0.00028397574 -0.00022300059 -389.43952 0 Loop time of 0.453426 on 1 procs for 554 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 = -389.437053108 -389.439517699 -389.439517699 Force two-norm initial, final = 0.714195 6.08314e-07 Force max component initial, final = 0.676256 3.42978e-07 Final line search alpha, max atom move = 1 3.42978e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35961 | 0.35961 | 0.35961 | 0.0 | 79.31 Neigh | 0.036297 | 0.036297 | 0.036297 | 0.0 | 8.01 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.28 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04197 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 248977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248977 -389.41494 -389.41494 183.81488 34.276562 71.715173 445.4529 -389.41494 0 249000 -389.41616 -389.41616 -8.7273017 9.2247256 7.2827208 -42.689351 -389.41616 0 249100 -389.41641 -389.41641 -7.4052087 -3.2422468 4.0924696 -23.065849 -389.41641 0 249200 -389.41642 -389.41642 0.0085474235 -0.50099787 0.84122929 -0.31458916 -389.41642 0 249300 -389.41642 -389.41642 0.11132809 -0.045638278 0.081590838 0.2980317 -389.41642 0 249400 -389.41642 -389.41642 0.16572928 0.1019243 0.25187431 0.14338921 -389.41642 0 249500 -389.41642 -389.41642 8.6850486e-05 -0.0008260418 0.00051739423 0.00056919902 -389.41642 0 249600 -389.41642 -389.41642 -8.6347535e-05 -0.0001994368 0.00011526574 -0.00017487155 -389.41642 0 249689 -389.41642 -389.41642 2.0665414e-08 -6.233178e-07 -5.7979544e-07 1.2651095e-06 -389.41642 0 Loop time of 0.561053 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 = -389.414937278 -389.416423107 -389.416423107 Force two-norm initial, final = 0.561906 6.77186e-09 Force max component initial, final = 0.538007 1.86244e-09 Final line search alpha, max atom move = 1 1.86244e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44518 | 0.44518 | 0.44518 | 0.0 | 79.35 Neigh | 0.045237 | 0.045237 | 0.045237 | 0.0 | 8.06 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05124 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 249689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249689 -389.40416 -389.40416 136.8428 40.461309 41.649568 328.41751 -389.40416 0 249700 -389.40465 -389.40465 -1.8750314 0.59090777 5.1341251 -11.350127 -389.40465 0 249800 -389.40489 -389.40489 2.9760321 2.2198394 3.642602 3.065655 -389.40489 0 249900 -389.40489 -389.40489 -0.094773686 -0.07751453 -0.08449968 -0.12230685 -389.40489 0 250000 -389.40489 -389.40489 0.0011416606 0.022174918 -0.036531421 0.017781484 -389.40489 0 250100 -389.40489 -389.40489 5.1196312e-05 -2.398597e-05 1.554531e-05 0.0001620296 -389.40489 0 250200 -389.40489 -389.40489 7.5722769e-06 2.3198702e-05 -4.6899077e-06 4.2080366e-06 -389.40489 0 250300 -389.40489 -389.40489 -3.3969846e-08 -3.1911624e-08 -1.9841939e-08 -5.0155975e-08 -389.40489 0 250347 -389.40489 -389.40489 1.0059793e-08 8.3718694e-09 1.4498609e-08 7.3089005e-09 -389.40489 0 Loop time of 0.495632 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40415526 -389.404889203 -389.404889203 Force two-norm initial, final = 0.411797 2.23612e-11 Force max component initial, final = 0.39677 1.75202e-11 Final line search alpha, max atom move = 1 1.75202e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40794 | 0.40794 | 0.40794 | 0.0 | 82.31 Neigh | 0.025218 | 0.025218 | 0.025218 | 0.0 | 5.09 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 3.19 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.04592 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 250347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250347 -389.40145 -389.40145 85.872868 31.325767 21.298198 204.99464 -389.40145 0 250400 -389.40166 -389.40166 1.7750935 1.9447044 -3.0456408 6.4262168 -389.40166 0 250500 -389.40168 -389.40168 2.2905413 3.3614286 0.380549 3.1296463 -389.40168 0 250600 -389.40168 -389.40168 -0.037653459 0.97472076 -1.0227277 -0.064953471 -389.40168 0 250700 -389.40168 -389.40168 0.27502677 -1.7528445 1.5601288 1.017796 -389.40168 0 250800 -389.40168 -389.40168 -0.01080576 -0.012826776 -0.010637017 -0.0089534866 -389.40168 0 250900 -389.40168 -389.40168 3.2434213e-05 2.9718789e-05 7.5286376e-05 -7.7025251e-06 -389.40168 0 250975 -389.40168 -389.40168 1.2013558e-05 -3.4564373e-06 2.5133581e-05 1.4363532e-05 -389.40168 0 Loop time of 0.465014 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401452444 -389.401681322 -389.401681322 Force two-norm initial, final = 0.255071 3.79914e-08 Force max component initial, final = 0.247714 3.03756e-08 Final line search alpha, max atom move = 1 3.03756e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 84.41 Neigh | 0.015022 | 0.015022 | 0.015022 | 0.0 | 3.23 Comm | 0.013889 | 0.013889 | 0.013889 | 0.0 | 2.99 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.13 Other | | 0.04289 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 250975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250975 -389.40457 -389.40457 33.062573 16.052035 5.2149325 77.920752 -389.40457 0 251000 -389.40458 -389.40458 -0.58211383 -0.22110126 -1.1750193 -0.35022092 -389.40458 0 251100 -389.40459 -389.40459 -0.25136202 0.047047808 0.11934703 -0.92048089 -389.40459 0 251175 -389.40459 -389.40459 0.051941095 0.10989853 0.031968589 0.01395617 -389.40459 0 Loop time of 0.144028 on 1 procs for 200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404566141 -389.404587595 -389.404587595 Force two-norm initial, final = 0.0971458 0.000145922 Force max component initial, final = 0.0941713 0.000132823 Final line search alpha, max atom move = 1 0.000132823 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12249 | 0.12249 | 0.12249 | 0.0 | 85.05 Neigh | 0.0038486 | 0.0038486 | 0.0038486 | 0.0 | 2.67 Comm | 0.0042431 | 0.0042431 | 0.0042431 | 0.0 | 2.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.12 Other | | 0.01324 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251175 -389.41431 -389.41431 -16.583294 9.4122222 -12.523119 -46.638983 -389.41431 0 251200 -389.41443 -389.41443 7.0476648 -1.2675392 10.261978 12.148555 -389.41443 0 251300 -389.41444 -389.41444 -1.1587825 -2.7134661 -0.0038150228 -0.75906646 -389.41444 0 251400 -389.41444 -389.41444 0.54877937 1.2618536 -0.14625986 0.53074432 -389.41444 0 251500 -389.41444 -389.41444 -0.26412408 -0.19878741 -0.026852038 -0.56673278 -389.41444 0 251600 -389.41444 -389.41444 -0.0011029976 -0.0014643449 -0.00049914139 -0.0013455065 -389.41444 0 251700 -389.41444 -389.41444 -0.00059756354 -0.00052949318 -0.00016738966 -0.0010958078 -389.41444 0 251800 -389.41444 -389.41444 -3.8059465e-07 -3.8476444e-07 -3.8332849e-07 -3.7369103e-07 -389.41444 0 251865 -389.41444 -389.41444 1.5583969e-08 -5.6696674e-08 2.0225492e-08 8.3223089e-08 -389.41444 0 Loop time of 0.517122 on 1 procs for 690 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 = -389.414312044 -389.414439047 -389.414439047 Force two-norm initial, final = 0.0772207 1.25353e-10 Force max component initial, final = 0.0563681 1.00583e-10 Final line search alpha, max atom move = 1 1.00583e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43876 | 0.43876 | 0.43876 | 0.0 | 84.85 Neigh | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.79 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.04779 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 251865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251865 -389.4331 -389.4331 -54.618894 21.900241 -35.663199 -150.09372 -389.4331 0 251900 -389.43354 -389.43354 -39.504328 -17.013274 -62.366582 -39.133128 -389.43354 0 252000 -389.43358 -389.43358 -0.94426384 -0.28566536 -1.3645045 -1.1826217 -389.43358 0 252100 -389.43358 -389.43358 -0.17219367 1.0900434 -0.57202353 -1.0346009 -389.43358 0 252200 -389.43358 -389.43358 -0.0093053337 -0.027064371 -0.0066095087 0.0057578782 -389.43358 0 252300 -389.43358 -389.43358 -1.1899904e-06 -1.3459606e-06 -7.3386685e-06 5.1146578e-06 -389.43358 0 252400 -389.43358 -389.43358 -1.3727407e-10 1.5424574e-08 1.4548837e-08 -3.0385233e-08 -389.43358 0 252477 -389.43358 -389.43358 -3.5506598e-09 -9.0993305e-09 -1.0415402e-09 -5.1110885e-10 -389.43358 0 Loop time of 0.461777 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433096499 -389.433581552 -389.433581552 Force two-norm initial, final = 0.207511 2.38488e-11 Force max component initial, final = 0.181396 1.09957e-11 Final line search alpha, max atom move = 1 1.09957e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38488 | 0.38488 | 0.38488 | 0.0 | 83.35 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 3.95 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04318 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 252477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252477 -389.46251 -389.46251 -98.443758 10.809943 -67.938603 -238.20262 -389.46251 0 252500 -389.46342 -389.46342 -86.578367 -41.447843 -152.19542 -66.091834 -389.46342 0 252600 -389.46354 -389.46354 4.1695042 11.780015 -1.8832138 2.6117111 -389.46354 0 252700 -389.46354 -389.46354 -0.055066008 -0.56542347 0.31233173 0.087893718 -389.46354 0 252800 -389.46354 -389.46354 0.3528442 0.66763788 0.32989152 0.061003185 -389.46354 0 252884 -389.46354 -389.46354 0.078492753 0.048483085 0.12577932 0.061215857 -389.46354 0 Loop time of 0.34713 on 1 procs for 407 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 = -389.462509295 -389.46353802 -389.46353802 Force two-norm initial, final = 0.324053 0.000195387 Force max component initial, final = 0.287846 0.000151967 Final line search alpha, max atom move = 1 0.000151967 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27579 | 0.27579 | 0.27579 | 0.0 | 79.45 Neigh | 0.027012 | 0.027012 | 0.027012 | 0.0 | 7.78 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.11 Other | | 0.03243 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 252884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252884 -389.50252 -389.50252 -134.05308 5.508297 -98.971362 -308.69619 -389.50252 0 252900 -389.50386 -389.50386 -33.486203 -58.600393 -8.5258605 -33.332355 -389.50386 0 253000 -389.50412 -389.50412 -0.7275107 5.1430718 -10.546553 3.2209493 -389.50412 0 253100 -389.50413 -389.50413 -0.048347915 -1.0795931 0.73039184 0.20415756 -389.50413 0 253200 -389.50413 -389.50413 -0.27882266 -0.49629765 -0.38254827 0.042377939 -389.50413 0 253300 -389.50413 -389.50413 -0.081236801 -0.075164362 -0.098182938 -0.070363103 -389.50413 0 253400 -389.50413 -389.50413 6.4180289e-05 0.00027274071 0.00035054761 -0.00043074745 -389.50413 0 253500 -389.50413 -389.50413 0.00037618758 0.00055305844 0.00047067771 0.00010482658 -389.50413 0 253600 -389.50413 -389.50413 -1.2786363e-08 -3.7032774e-08 5.5713967e-09 -6.8977125e-09 -389.50413 0 253677 -389.50413 -389.50413 1.9104776e-08 -6.1279099e-08 4.6655531e-08 7.1937896e-08 -389.50413 0 Loop time of 0.63694 on 1 procs for 793 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502516359 -389.504131398 -389.504131398 Force two-norm initial, final = 0.420597 1.27577e-10 Force max component initial, final = 0.37296 8.69103e-11 Final line search alpha, max atom move = 1 8.69103e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51684 | 0.51684 | 0.51684 | 0.0 | 81.14 Neigh | 0.041146 | 0.041146 | 0.041146 | 0.0 | 6.46 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 3.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.12 Other | | 0.05794 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 253677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253677 -389.55065 -389.55065 -138.72063 52.828213 -115.83307 -353.15703 -389.55065 0 253700 -389.55236 -389.55236 1.3807589 5.2969196 -57.891582 56.736939 -389.55236 0 253800 -389.55263 -389.55263 4.2834494 6.2397852 11.007046 -4.396483 -389.55263 0 253900 -389.55265 -389.55265 -0.21064429 -0.053896222 -0.26669331 -0.31134333 -389.55265 0 254000 -389.55265 -389.55265 -0.10066367 -0.12073218 -0.067399119 -0.11385973 -389.55265 0 254100 -389.55265 -389.55265 0.0065728151 -0.4554849 0.13812764 0.33707571 -389.55265 0 254200 -389.55265 -389.55265 -0.0099940791 -0.013746468 -0.0033582061 -0.012877564 -389.55265 0 254300 -389.55265 -389.55265 0.00660979 0.0024868254 0.008397786 0.0089447587 -389.55265 0 254400 -389.55265 -389.55265 7.7974696e-08 8.1429611e-07 -8.6165321e-07 2.8128119e-07 -389.55265 0 254500 -389.55265 -389.55265 1.5244356e-08 -1.1137259e-06 4.9532177e-07 6.641372e-07 -389.55265 0 254600 -389.55265 -389.55265 -2.5580672e-08 -6.8613499e-08 1.419306e-09 -9.5478238e-09 -389.55265 0 254618 -389.55265 -389.55265 -1.9143375e-08 -2.6911684e-08 -4.0882002e-10 -3.0109623e-08 -389.55265 0 Loop time of 0.709693 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.550653129 -389.552652987 -389.552652987 Force two-norm initial, final = 0.483778 4.91083e-11 Force max component initial, final = 0.426572 3.63683e-11 Final line search alpha, max atom move = 1 3.63683e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58892 | 0.58892 | 0.58892 | 0.0 | 82.98 Neigh | 0.032971 | 0.032971 | 0.032971 | 0.0 | 4.65 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 3.09 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.12 Other | | 0.06484 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254618 -389.60188 -389.60188 -131.48423 112.37056 -120.52269 -386.30055 -389.60188 0 254700 -389.604 -389.604 -33.84508 -43.940142 -88.505367 30.910269 -389.604 0 254800 -389.60403 -389.60403 -0.40757495 -0.88499196 -0.40944273 0.071709828 -389.60403 0 254900 -389.60403 -389.60403 0.65286637 1.14369 0.56828231 0.24662675 -389.60403 0 255000 -389.60403 -389.60403 -0.3307492 -0.14242026 -0.68029486 -0.16953248 -389.60403 0 255100 -389.60403 -389.60403 -0.00063035575 -0.0022179444 0.001671515 -0.0013446379 -389.60403 0 255200 -389.60403 -389.60403 -8.8145843e-05 -0.00020112067 -1.2287735e-05 -5.1029121e-05 -389.60403 0 255240 -389.60403 -389.60403 -5.4080233e-05 -6.7078941e-05 0.00020168875 -0.00029685051 -389.60403 0 Loop time of 0.482337 on 1 procs for 622 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 = -389.601880438 -389.604027012 -389.604027012 Force two-norm initial, final = 0.534754 4.41454e-07 Force max component initial, final = 0.466488 3.58476e-07 Final line search alpha, max atom move = 1 3.58476e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39444 | 0.39444 | 0.39444 | 0.0 | 81.78 Neigh | 0.029351 | 0.029351 | 0.029351 | 0.0 | 6.09 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.13 Other | | 0.04288 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 80 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 : 255240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255240 -389.64995 -389.64995 -120.96995 151.90407 -118.57655 -396.23737 -389.64995 0 255300 -389.65183 -389.65183 -23.853203 -12.828235 -27.921729 -30.809645 -389.65183 0 255400 -389.65188 -389.65188 -1.4728852 0.7132966 -4.9005742 -0.23137813 -389.65188 0 255500 -389.65188 -389.65188 -1.7589293 -1.6213168 -1.2231201 -2.432351 -389.65188 0 255600 -389.65188 -389.65188 -0.098561649 -0.094857924 0.081985136 -0.28281216 -389.65188 0 255700 -389.65189 -389.65189 0.019748964 -0.027805389 0.022363299 0.064688982 -389.65189 0 255800 -389.65189 -389.65189 -0.00026423034 -0.0013816981 -0.00012366728 0.00071267439 -389.65189 0 255900 -389.65189 -389.65189 6.6796564e-07 -2.7403705e-06 2.464533e-06 2.2797344e-06 -389.65189 0 255938 -389.65189 -389.65189 1.1576643e-09 5.4101379e-08 -1.8999379e-08 -3.1629008e-08 -389.65189 0 Loop time of 0.533904 on 1 procs for 698 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 = -389.649946629 -389.651885222 -389.651885222 Force two-norm initial, final = 0.553802 1.31576e-10 Force max component initial, final = 0.478367 6.52914e-11 Final line search alpha, max atom move = 1 6.52914e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44254 | 0.44254 | 0.44254 | 0.0 | 82.89 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 4.71 Comm | 0.01646 | 0.01646 | 0.01646 | 0.0 | 3.08 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04902 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 255938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255938 -389.68744 -389.68744 -94.01419 171.81519 -110.51693 -343.34084 -389.68744 0 256000 -389.68862 -389.68862 -17.798931 -14.587892 -15.85045 -22.95845 -389.68862 0 256100 -389.68865 -389.68865 0.18007713 -0.1496223 -0.2029139 0.89276759 -389.68865 0 256200 -389.68865 -389.68865 0.29135012 -0.33273875 0.75999265 0.44679645 -389.68865 0 256300 -389.68865 -389.68865 0.17704779 0.13523817 0.10992534 0.28597987 -389.68865 0 256400 -389.68865 -389.68865 -0.30140312 -0.45998805 -0.29211422 -0.15210709 -389.68865 0 256500 -389.68865 -389.68865 0.0076055015 0.0091424205 0.0051251371 0.0085489468 -389.68865 0 256600 -389.68865 -389.68865 -3.1616177e-05 -6.0746e-05 0.00029690835 -0.00033101088 -389.68865 0 256700 -389.68865 -389.68865 -2.7420997e-06 -2.9685043e-06 -1.9547134e-06 -3.3030814e-06 -389.68865 0 256798 -389.68865 -389.68865 -7.8664899e-09 -2.9397841e-09 -4.3856892e-09 -1.6273997e-08 -389.68865 0 Loop time of 0.66311 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.687438411 -389.688653362 -389.688653362 Force two-norm initial, final = 0.495823 2.57979e-11 Force max component initial, final = 0.414408 1.96437e-11 Final line search alpha, max atom move = 1 1.96437e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56046 | 0.56046 | 0.56046 | 0.0 | 84.52 Neigh | 0.019732 | 0.019732 | 0.019732 | 0.0 | 2.98 Comm | 0.019986 | 0.019986 | 0.019986 | 0.0 | 3.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.12 Other | | 0.06198 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 256798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256798 -389.70583 -389.70583 -44.387505 173.5856 -94.475211 -212.2729 -389.70583 0 256800 -389.70587 -389.70587 -21.149187 -27.36776 -24.915756 -11.164046 -389.70587 0 256900 -389.70615 -389.70615 0.57429519 4.1033691 -4.0855057 1.7050222 -389.70615 0 257000 -389.70615 -389.70615 0.41518604 -0.61327987 1.5596866 0.29915144 -389.70615 0 257100 -389.70616 -389.70616 -0.08492184 -0.17641272 -0.091416896 0.013064095 -389.70616 0 257200 -389.70616 -389.70616 -0.011353952 -0.034727742 -0.029502571 0.030168458 -389.70616 0 257300 -389.70616 -389.70616 5.3370544e-05 -0.00034250202 0.00057675785 -7.414419e-05 -389.70616 0 257400 -389.70616 -389.70616 -4.1339089e-07 -3.7136286e-06 3.3434909e-07 2.1391068e-06 -389.70616 0 257500 -389.70616 -389.70616 -7.0344773e-09 2.2897522e-10 -1.9446706e-08 -1.8857016e-09 -389.70616 0 257593 -389.70616 -389.70616 -4.9718348e-09 -2.9703421e-09 -2.0030357e-09 -9.9421265e-09 -389.70616 0 Loop time of 0.606154 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705833282 -389.706155051 -389.706155051 Force two-norm initial, final = 0.353482 1.40835e-11 Force max component initial, final = 0.256163 1.19985e-11 Final line search alpha, max atom move = 1 1.19985e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50702 | 0.50702 | 0.50702 | 0.0 | 83.65 Neigh | 0.024259 | 0.024259 | 0.024259 | 0.0 | 4.00 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 3.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.12 Other | | 0.05557 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 257593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257593 -389.69778 -389.69778 23.398579 153.98231 -68.948757 -14.837812 -389.69778 0 257600 -389.69787 -389.69787 -0.47078574 -3.9571773 6.2122528 -3.6674327 -389.69787 0 257700 -389.69788 -389.69788 -7.7059929e-05 -0.0013885338 7.4496085e-05 0.0010828579 -389.69788 0 257800 -389.69788 -389.69788 -7.3359654e-05 -0.00011211623 -5.1213346e-05 -5.674939e-05 -389.69788 0 257900 -389.69788 -389.69788 -9.2758247e-07 -4.8455499e-07 -1.8623313e-06 -4.3586112e-07 -389.69788 0 258000 -389.69788 -389.69788 1.2527435e-08 -8.9162397e-10 1.0434851e-08 2.8039078e-08 -389.69788 0 258096 -389.69788 -389.69788 1.1072172e-09 1.8687212e-09 -1.6271201e-10 1.6156424e-09 -389.69788 0 Loop time of 0.382052 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.697780974 -389.697877989 -389.697877989 Force two-norm initial, final = 0.209342 4.49802e-12 Force max component initial, final = 0.185803 2.25474e-12 Final line search alpha, max atom move = 1 2.25474e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32976 | 0.32976 | 0.32976 | 0.0 | 86.31 Neigh | 0.0041277 | 0.0041277 | 0.0041277 | 0.0 | 1.08 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 2.96 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.13 Other | | 0.03626 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 258096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258096 -389.66034 -389.66034 98.787405 109.54917 -39.663373 226.47642 -389.66034 0 258100 -389.66105 -389.66105 -467.77198 -529.32734 -699.99745 -173.99115 -389.66105 0 258200 -389.66155 -389.66155 -0.78580815 -1.5766476 -2.4443677 1.6635908 -389.66155 0 258300 -389.66155 -389.66155 0.068551665 -0.12569829 0.31795579 0.013397502 -389.66155 0 258400 -389.66155 -389.66155 0.02317586 -0.13667569 0.29972323 -0.093519954 -389.66155 0 258500 -389.66155 -389.66155 -0.027944873 -0.07493803 0.15687725 -0.16577384 -389.66155 0 258600 -389.66155 -389.66155 -0.00171788 -0.0015628279 0.0028072266 -0.0063980388 -389.66155 0 258652 -389.66155 -389.66155 -0.00013817334 0.0001467071 -0.0014369125 0.00087568534 -389.66155 0 Loop time of 0.436188 on 1 procs for 556 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 = -389.660344823 -389.661551612 -389.661551612 Force two-norm initial, final = 0.340552 2.07813e-06 Force max component initial, final = 0.273287 1.73423e-06 Final line search alpha, max atom move = 1 1.73423e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36007 | 0.36007 | 0.36007 | 0.0 | 82.55 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 4.84 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 3.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.13 Other | | 0.04056 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 258652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258652 -389.59659 -389.59659 169.26139 43.424858 -18.262708 482.62201 -389.59659 0 258700 -389.59995 -389.59995 -17.883456 -12.867912 -45.655281 4.8728234 -389.59995 0 258800 -389.6001 -389.6001 -4.7886885 -2.9822643 2.5444748 -13.928276 -389.6001 0 258900 -389.60011 -389.60011 -0.89917335 -0.96202687 0.029080786 -1.764574 -389.60011 0 259000 -389.60011 -389.60011 0.28861608 -1.2744452 1.0954394 1.044854 -389.60011 0 259100 -389.60011 -389.60011 0.1192712 0.22355126 0.023892294 0.11037006 -389.60011 0 259190 -389.60011 -389.60011 0.0105217 0.022217782 0.0029395886 0.0064077309 -389.60011 0 Loop time of 0.421432 on 1 procs for 538 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 = -389.596591367 -389.600108199 -389.600108199 Force two-norm initial, final = 0.63289 3.55878e-05 Force max component initial, final = 0.582474 2.68239e-05 Final line search alpha, max atom move = 1 2.68239e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33034 | 0.33034 | 0.33034 | 0.0 | 78.38 Neigh | 0.040266 | 0.040266 | 0.040266 | 0.0 | 9.55 Comm | 0.013908 | 0.013908 | 0.013908 | 0.0 | 3.30 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03636 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 259190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259190 -389.51431 -389.51431 227.54769 -25.000842 -7.8426715 715.48658 -389.51431 0 259200 -389.51915 -389.51915 31.962676 99.562298 -15.585433 11.911163 -389.51915 0 259300 -389.52048 -389.52048 -0.57448747 -1.0050786 -1.2185772 0.50019333 -389.52048 0 259400 -389.5205 -389.5205 -3.3985955 -8.3359447 -5.6010455 3.7412037 -389.5205 0 259500 -389.52051 -389.52051 -0.13987714 0.15310506 -0.43026681 -0.14246967 -389.52051 0 259600 -389.52051 -389.52051 0.23410468 0.21920406 0.20782554 0.27528445 -389.52051 0 259700 -389.52051 -389.52051 0.00017722643 0.00024561285 0.00032712551 -4.1059059e-05 -389.52051 0 259800 -389.52051 -389.52051 -1.1275754e-07 3.7550099e-06 9.5971407e-08 -4.1892539e-06 -389.52051 0 259900 -389.52051 -389.52051 -4.3378668e-08 -3.6720879e-08 -6.1084437e-08 -3.2330689e-08 -389.52051 0 260000 -389.52051 -389.52051 7.9914497e-09 2.9792036e-09 1.0599614e-08 1.0395531e-08 -389.52051 0 260037 -389.52051 -389.52051 -5.5199855e-09 -3.734643e-09 -2.2048896e-09 -1.0620424e-08 -389.52051 0 Loop time of 0.661919 on 1 procs for 847 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 = -389.514310116 -389.5205065 -389.5205065 Force two-norm initial, final = 0.918464 2.32475e-11 Force max component initial, final = 0.863775 1.28208e-11 Final line search alpha, max atom move = 1 1.28208e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53828 | 0.53828 | 0.53828 | 0.0 | 81.32 Neigh | 0.042706 | 0.042706 | 0.042706 | 0.0 | 6.45 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 3.11 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.12 Other | | 0.05937 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260037 -389.42372 -389.42372 284.52058 -49.475922 10.743316 892.29435 -389.42372 0 260100 -389.43186 -389.43186 25.619117 65.735399 -132.77723 143.89919 -389.43186 0 260200 -389.4321 -389.4321 -0.19608636 -0.037321736 -0.75449116 0.20355381 -389.4321 0 260300 -389.4321 -389.4321 -0.46194485 -0.6148379 -0.67501342 -0.095983223 -389.4321 0 260400 -389.4321 -389.4321 -0.27412874 0.030187637 -0.37326 -0.47931385 -389.4321 0 260500 -389.4321 -389.4321 -0.029277378 -0.010324671 -0.056517679 -0.020989785 -389.4321 0 260600 -389.4321 -389.4321 -7.4741441e-05 -1.1754494e-05 -9.577277e-05 -0.00011669706 -389.4321 0 260700 -389.4321 -389.4321 -1.6742022e-06 -2.2370541e-07 -2.3954117e-06 -2.4034894e-06 -389.4321 0 260800 -389.4321 -389.4321 1.7368508e-08 1.7349492e-08 6.9867716e-08 -3.5111683e-08 -389.4321 0 260872 -389.4321 -389.4321 -3.9784844e-09 -5.0933985e-10 -6.6667659e-09 -4.7593474e-09 -389.4321 0 Loop time of 0.630407 on 1 procs for 835 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 = -389.423724457 -389.432104831 -389.432104831 Force two-norm initial, final = 1.13483 1.08551e-11 Force max component initial, final = 1.07768 8.05559e-12 Final line search alpha, max atom move = 1 8.05559e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51861 | 0.51861 | 0.51861 | 0.0 | 82.27 Neigh | 0.035133 | 0.035133 | 0.035133 | 0.0 | 5.57 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 3.08 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.06 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.05611 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 260872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260872 -389.33547 -389.33547 329.89761 -18.096283 40.920397 966.86872 -389.33547 0 260900 -389.34344 -389.34344 -71.472821 -105.04663 -54.033478 -55.338355 -389.34344 0 261000 -389.34452 -389.34452 -27.296795 -14.396004 -34.112068 -33.382315 -389.34452 0 261100 -389.34456 -389.34456 -3.5152504 2.0996917 -5.1434259 -7.5020168 -389.34456 0 261200 -389.34457 -389.34457 -0.82257935 0.85674609 -1.0805459 -2.2439383 -389.34457 0 261300 -389.34457 -389.34457 0.10191533 0.18238561 0.044251535 0.079108855 -389.34457 0 261400 -389.34457 -389.34457 -0.026306802 -0.020255935 -0.0041120604 -0.054552411 -389.34457 0 261500 -389.34457 -389.34457 -0.0076126502 -0.025025553 0.0031469419 -0.00095933947 -389.34457 0 261600 -389.34457 -389.34457 -4.201664e-05 -8.5408138e-05 1.6587672e-05 -5.7229453e-05 -389.34457 0 261700 -389.34457 -389.34457 -3.5681017e-06 -2.5919892e-06 -8.4034395e-06 2.9112344e-07 -389.34457 0 261800 -389.34457 -389.34457 -4.6092135e-09 -2.1252554e-08 -9.9995115e-09 1.7424425e-08 -389.34457 0 261817 -389.34457 -389.34457 1.2007445e-08 -2.0888178e-09 1.1219571e-08 2.6891582e-08 -389.34457 0 Loop time of 0.722637 on 1 procs for 945 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 = -389.335466773 -389.34456703 -389.34456703 Force two-norm initial, final = 1.22353 3.56112e-11 Force max component initial, final = 1.16836 3.24951e-11 Final line search alpha, max atom move = 1 3.24951e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60077 | 0.60077 | 0.60077 | 0.0 | 83.14 Neigh | 0.032731 | 0.032731 | 0.032731 | 0.0 | 4.53 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 3.06 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.06596 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 86 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 : 261817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261817 -389.25627 -389.25627 325.97605 8.6731511 50.897805 918.35721 -389.25627 0 261900 -389.26412 -389.26412 -3.1610531 32.440051 29.078502 -71.001712 -389.26412 0 262000 -389.26429 -389.26429 0.30070332 4.6855949 -6.0585158 2.2750308 -389.26429 0 262100 -389.26429 -389.26429 0.72650146 0.46626821 1.3030017 0.41023446 -389.26429 0 262200 -389.26429 -389.26429 -0.22680427 -0.19235126 -0.1106667 -0.37739484 -389.26429 0 262300 -389.26429 -389.26429 0.0048996128 -0.053882088 0.10197834 -0.033397419 -389.26429 0 262400 -389.26429 -389.26429 -0.0074467358 -0.014392486 -0.0024766059 -0.0054711155 -389.26429 0 262500 -389.26429 -389.26429 0.00013722887 5.5220968e-05 0.00022661483 0.00012985083 -389.26429 0 262600 -389.26429 -389.26429 -9.1451116e-07 -9.7008849e-07 -8.0034065e-07 -9.7310432e-07 -389.26429 0 262671 -389.26429 -389.26429 1.2844408e-08 1.0244321e-08 1.7033323e-08 1.1255581e-08 -389.26429 0 Loop time of 0.642521 on 1 procs for 854 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25627071 -389.264290104 -389.264290104 Force two-norm initial, final = 1.16252 4.11174e-11 Force max component initial, final = 1.1104 2.06057e-11 Final line search alpha, max atom move = 1 2.06057e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53486 | 0.53486 | 0.53486 | 0.0 | 83.24 Neigh | 0.028436 | 0.028436 | 0.028436 | 0.0 | 4.43 Comm | 0.019995 | 0.019995 | 0.019995 | 0.0 | 3.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.12 Other | | 0.05833 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 262671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262671 -389.187 -389.187 260.0776 -32.033361 19.220035 793.04613 -389.187 0 262700 -389.19246 -389.19246 -47.817278 57.69152 -245.12409 43.980739 -389.19246 0 262800 -389.19298 -389.19298 -12.071402 -8.4520364 -4.5195826 -23.242586 -389.19298 0 262900 -389.19299 -389.19299 -2.5221778 -3.3843758 -8.3957292 4.2135715 -389.19299 0 263000 -389.193 -389.193 0.20305401 0.47343868 2.1545042 -2.0187808 -389.193 0 263100 -389.193 -389.193 -0.17325387 -0.24226075 -0.22671597 -0.050784876 -389.193 0 263200 -389.193 -389.193 0.37907909 0.36980771 0.1179846 0.64944495 -389.193 0 263300 -389.193 -389.193 0.21755146 0.31960683 0.31202724 0.021020308 -389.193 0 263400 -389.193 -389.193 0.022407935 0.056025492 -0.03149946 0.042697772 -389.193 0 263500 -389.193 -389.193 0.00372271 -0.00073090039 -0.00684917 0.0187482 -389.193 0 263600 -389.193 -389.193 5.6626628e-06 -5.8554065e-06 2.848874e-05 -5.6453453e-06 -389.193 0 263700 -389.193 -389.193 2.7623615e-07 7.2007842e-07 1.9854695e-06 -1.8768394e-06 -389.193 0 263800 -389.193 -389.193 -1.2031299e-08 1.6439255e-08 6.3476695e-08 -1.1600985e-07 -389.193 0 263823 -389.193 -389.193 -1.0289234e-10 -5.3095072e-09 -8.0951681e-11 5.0817819e-09 -389.193 0 Loop time of 0.866652 on 1 procs for 1152 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187004558 -389.192996658 -389.192996658 Force two-norm initial, final = 1.00495 1.72759e-11 Force max component initial, final = 0.959414 6.42642e-12 Final line search alpha, max atom move = 1 6.42642e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7201 | 0.7201 | 0.7201 | 0.0 | 83.09 Neigh | 0.038942 | 0.038942 | 0.038942 | 0.0 | 4.49 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 3.07 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.03 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.13 Other | | 0.07963 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263823 -389.12521 -389.12521 168.19244 -108.77546 -29.141115 642.4939 -389.12521 0 263900 -389.12919 -389.12919 -18.097258 -31.599507 -42.55197 19.859702 -389.12919 0 264000 -389.12925 -389.12925 -1.6104363 -2.1615475 0.15912279 -2.8288841 -389.12925 0 264100 -389.12925 -389.12925 -0.46306729 -0.091017699 -0.30879482 -0.98938937 -389.12925 0 264200 -389.12925 -389.12925 0.0022936325 0.14289769 -0.092193604 -0.043823188 -389.12925 0 264300 -389.12925 -389.12925 0.081163215 0.089930291 0.07876949 0.074789863 -389.12925 0 264400 -389.12925 -389.12925 0.025070976 0.021505328 0.040938414 0.012769187 -389.12925 0 264500 -389.12925 -389.12925 0.041212899 0.12219713 -0.15509778 0.15653935 -389.12925 0 264600 -389.12925 -389.12925 -0.0014230585 0.0013378515 -0.024687465 0.019080438 -389.12925 0 264700 -389.12925 -389.12925 -0.0001523801 -0.0014197351 0.00060865264 0.00035394216 -389.12925 0 264800 -389.12925 -389.12925 -7.3661839e-05 -5.8112104e-05 -9.6488586e-05 -6.6384827e-05 -389.12925 0 264833 -389.12925 -389.12925 3.4227381e-06 -1.0831858e-05 3.4111434e-06 1.7688929e-05 -389.12925 0 Loop time of 0.792767 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125205051 -389.129249017 -389.129249017 Force two-norm initial, final = 0.826585 2.57665e-08 Force max component initial, final = 0.777621 2.1408e-08 Final line search alpha, max atom move = 1 2.1408e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65176 | 0.65176 | 0.65176 | 0.0 | 82.21 Neigh | 0.041099 | 0.041099 | 0.041099 | 0.0 | 5.18 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 3.13 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.12 Other | | 0.07395 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264833 -389.06992 -389.06992 115.07286 -118.56187 -55.104581 518.88504 -389.06992 0 264900 -389.07263 -389.07263 -1.6372701 -2.7657335 -2.0427859 -0.10329079 -389.07263 0 265000 -389.07267 -389.07267 -0.74653021 -0.45290055 -0.94168541 -0.84500468 -389.07267 0 265100 -389.07267 -389.07267 0.3082726 0.35538281 0.54312481 0.02631017 -389.07267 0 265200 -389.07267 -389.07267 0.015901812 0.014685444 0.020092557 0.012927434 -389.07267 0 265300 -389.07267 -389.07267 -0.00057099167 0.00015772535 -0.001598951 -0.0002717494 -389.07267 0 265400 -389.07267 -389.07267 -1.1469924e-05 -7.6502258e-06 -1.0613076e-05 -1.6146469e-05 -389.07267 0 265492 -389.07267 -389.07267 -7.3893918e-09 7.6215587e-09 1.419449e-07 -1.7173463e-07 -389.07267 0 Loop time of 0.523188 on 1 procs for 659 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06992213 -389.072667836 -389.072667836 Force two-norm initial, final = 0.678521 2.70352e-10 Force max component initial, final = 0.628212 2.07906e-10 Final line search alpha, max atom move = 1 2.07906e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42773 | 0.42773 | 0.42773 | 0.0 | 81.76 Neigh | 0.028944 | 0.028944 | 0.028944 | 0.0 | 5.53 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 3.19 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.12 Other | | 0.04904 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 265492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265492 -389.02361 -389.02361 104.75047 -51.364502 -57.999172 423.61509 -389.02361 0 265500 -389.02498 -389.02498 106.893 -61.331214 -69.292918 451.30313 -389.02498 0 265600 -389.02551 -389.02551 0.42986826 2.6461704 0.17483119 -1.5313968 -389.02551 0 265700 -389.02551 -389.02551 0.34970945 0.52813018 0.81049998 -0.2895018 -389.02551 0 265800 -389.02551 -389.02551 0.01783285 0.21165733 -0.56369384 0.40553505 -389.02551 0 265900 -389.02552 -389.02552 0.239565 0.29317885 0.085809506 0.33970664 -389.02552 0 266000 -389.02552 -389.02552 0.00063617574 -0.0028833873 0.0066899802 -0.0018980657 -389.02552 0 266100 -389.02552 -389.02552 8.1406974e-06 -6.7440583e-06 9.8522841e-06 2.1313866e-05 -389.02552 0 266161 -389.02552 -389.02552 -2.5233824e-06 -3.2247395e-06 -1.7952147e-06 -2.5501932e-06 -389.02552 0 Loop time of 0.521675 on 1 procs for 669 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 = -389.023613546 -389.02551514 -389.02551514 Force two-norm initial, final = 0.547298 7.29774e-09 Force max component initial, final = 0.512995 3.90605e-09 Final line search alpha, max atom move = 1 3.90605e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42151 | 0.42151 | 0.42151 | 0.0 | 80.80 Neigh | 0.034461 | 0.034461 | 0.034461 | 0.0 | 6.61 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.24 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04806 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266161 -388.98968 -388.98968 106.72911 36.144349 -51.782383 335.82537 -388.98968 0 266200 -388.99083 -388.99083 -73.703094 -92.26269 -60.844022 -68.00257 -388.99083 0 266300 -388.99092 -388.99092 -1.6175418 -3.8502392 3.8070005 -4.8093867 -388.99092 0 266400 -388.99092 -388.99092 0.47728977 0.22492418 2.1929376 -0.98599247 -388.99092 0 266500 -388.99092 -388.99092 0.23015456 0.16680496 0.89065293 -0.36699422 -388.99092 0 266600 -388.99092 -388.99092 -0.00080333206 -0.011926112 0.005417434 0.0040986822 -388.99092 0 266700 -388.99092 -388.99092 -0.0004482225 0.00094945654 -0.0019243895 -0.00036973456 -388.99092 0 266800 -388.99092 -388.99092 -0.00017828586 -0.00022123624 -8.1607104e-05 -0.00023201422 -388.99092 0 266900 -388.99092 -388.99092 -4.0546568e-08 -6.8122027e-07 4.5250247e-07 1.070781e-07 -388.99092 0 267000 -388.99092 -388.99092 -6.930239e-09 -1.1869084e-08 -1.1728639e-09 -7.7487694e-09 -388.99092 0 267040 -388.99092 -388.99092 -1.5086287e-08 -1.857107e-08 -7.8592758e-09 -1.8828517e-08 -388.99092 0 Loop time of 0.641357 on 1 procs for 879 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989682608 -388.990921295 -388.990921295 Force two-norm initial, final = 0.434228 3.67286e-11 Force max component initial, final = 0.406775 2.28068e-11 Final line search alpha, max atom move = 1 2.28068e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53919 | 0.53919 | 0.53919 | 0.0 | 84.07 Neigh | 0.022011 | 0.022011 | 0.022011 | 0.0 | 3.43 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 3.06 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.13 Other | | 0.05952 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 267040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267040 -388.96957 -388.96957 95.700966 90.239772 -43.417571 240.2807 -388.96957 0 267100 -388.9702 -388.9702 4.5016625 -9.3593255 -4.7634904 27.627803 -388.9702 0 267200 -388.97022 -388.97022 -1.1072858 -1.3152065 -1.0021355 -1.0045153 -388.97022 0 267300 -388.97022 -388.97022 -0.49705366 -0.55554956 -0.50548451 -0.43012691 -388.97022 0 267400 -388.97022 -388.97022 0.58298655 0.63543507 -2.4417301 3.5552546 -388.97022 0 267500 -388.97022 -388.97022 0.010057585 0.0097973865 0.014348061 0.0060273071 -388.97022 0 267539 -388.97022 -388.97022 -0.00024852472 -0.00033988685 -0.00013169574 -0.00027399155 -388.97022 0 Loop time of 0.374601 on 1 procs for 499 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 = -388.969571693 -388.970224378 -388.970224378 Force two-norm initial, final = 0.328787 1.42506e-06 Force max component initial, final = 0.291109 4.11833e-07 Final line search alpha, max atom move = 1 4.11833e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30675 | 0.30675 | 0.30675 | 0.0 | 81.89 Neigh | 0.021772 | 0.021772 | 0.021772 | 0.0 | 5.81 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 3.14 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.03377 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 267539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267539 -388.96102 -388.96102 58.978439 74.603602 -29.699622 132.03134 -388.96102 0 267600 -388.96121 -388.96121 4.4209854 2.1067786 -0.047329659 11.203507 -388.96121 0 267700 -388.96122 -388.96122 1.9109968 3.2725025 1.9099565 0.55053134 -388.96122 0 267800 -388.96122 -388.96122 -0.26331437 -0.33120427 -0.46388933 0.0051504929 -388.96122 0 267900 -388.96122 -388.96122 0.013444597 0.049444886 -0.050465285 0.041354191 -388.96122 0 268000 -388.96122 -388.96122 0.001504379 0.00046377017 0.0029170523 0.0011323146 -388.96122 0 268100 -388.96122 -388.96122 8.3808476e-05 0.00010051191 0.00010681335 4.4100166e-05 -388.96122 0 268200 -388.96122 -388.96122 5.6397629e-07 1.2337316e-06 2.0881069e-06 -1.6299096e-06 -388.96122 0 268284 -388.96122 -388.96122 9.0062528e-09 -9.7134184e-07 4.5355018e-07 5.4481042e-07 -388.96122 0 Loop time of 0.548839 on 1 procs for 745 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961018102 -388.961216373 -388.961216373 Force two-norm initial, final = 0.193765 1.55106e-09 Force max component initial, final = 0.15999 1.1771e-09 Final line search alpha, max atom move = 1 1.1771e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46575 | 0.46575 | 0.46575 | 0.0 | 84.86 Neigh | 0.013428 | 0.013428 | 0.013428 | 0.0 | 2.45 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.01 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.13 Other | | 0.0523 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 268284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268284 -388.96023 -388.96023 7.9305656 15.482542 -12.666901 20.976055 -388.96023 0 268300 -388.96023 -388.96023 -0.94056233 0.46199194 -2.1329706 -1.1507083 -388.96023 0 268400 -388.96023 -388.96023 0.15256974 0.019269288 0.24356264 0.1948773 -388.96023 0 268500 -388.96023 -388.96023 -0.0002523396 0.00054019333 -0.0029343026 0.0016370904 -388.96023 0 268522 -388.96023 -388.96023 -3.3762584e-05 0.00012818288 0.00030158611 -0.00053105674 -388.96023 0 Loop time of 0.164946 on 1 procs for 238 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 = -388.960228963 -388.960232648 -388.960232648 Force two-norm initial, final = 0.035597 1.12732e-06 Force max component initial, final = 0.0254207 6.43584e-07 Final line search alpha, max atom move = 1 6.43584e-07 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1431 | 0.1431 | 0.1431 | 0.0 | 86.76 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.37 Comm | 0.0048571 | 0.0048571 | 0.0048571 | 0.0 | 2.94 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.04 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.13 Other | | 0.01609 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268522 -388.9667 -388.9667 -42.263149 -41.376669 4.0241732 -89.436952 -388.9667 0 268600 -388.96681 -388.96681 0.48489799 0.66044728 0.1973773 0.59686938 -388.96681 0 268700 -388.96681 -388.96681 0.19882252 -0.53776741 0.71543642 0.41879856 -388.96681 0 268800 -388.96681 -388.96681 -0.22907924 -0.71172614 0.28597211 -0.26148369 -388.96681 0 268900 -388.96681 -388.96681 -0.15598561 -0.22935038 -0.2202517 -0.018354746 -388.96681 0 269000 -388.96681 -388.96681 -0.049271817 0.039001327 0.030104962 -0.21692174 -388.96681 0 269057 -388.96681 -388.96681 -0.04134784 0.032548493 0.0071479288 -0.16373994 -388.96681 0 Loop time of 0.387198 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966699324 -388.966808876 -388.966808876 Force two-norm initial, final = 0.125122 0.000208912 Force max component initial, final = 0.10839 0.000198434 Final line search alpha, max atom move = 1 0.000198434 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 84.43 Neigh | 0.011113 | 0.011113 | 0.011113 | 0.0 | 2.87 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 3.08 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.03665 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269057 -388.98396 -388.98396 -86.346068 -71.009989 16.163998 -204.19221 -388.98396 0 269100 -388.98444 -388.98444 -6.5830195 -18.456891 -4.4015671 3.1094 -388.98444 0 269200 -388.98448 -388.98448 1.1332227 9.2862817 -1.2842235 -4.6023901 -388.98448 0 269300 -388.98448 -388.98448 0.53126375 1.1860485 1.046109 -0.63836633 -388.98448 0 269400 -388.98448 -388.98448 0.099899125 0.025812864 0.30035981 -0.0264753 -388.98448 0 269500 -388.98448 -388.98448 -0.0011288765 -0.000981234 -0.0017230409 -0.00068235446 -388.98448 0 269600 -388.98448 -388.98448 -1.7880928e-07 -1.7109658e-06 -6.002175e-08 1.2345597e-06 -388.98448 0 269700 -388.98448 -388.98448 -7.2461663e-08 -4.75913e-07 1.1069128e-06 -8.4838483e-07 -388.98448 0 269789 -388.98448 -388.98448 -9.7799002e-10 -2.6604488e-09 1.0574313e-09 -1.3309525e-09 -388.98448 0 Loop time of 0.550014 on 1 procs for 732 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 = -388.983955054 -388.984483613 -388.984483613 Force two-norm initial, final = 0.274271 9.04558e-12 Force max component initial, final = 0.247442 3.22354e-12 Final line search alpha, max atom move = 1 3.22354e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46121 | 0.46121 | 0.46121 | 0.0 | 83.85 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 3.37 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 3.08 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.13 Other | | 0.05253 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 269789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269789 -389.01528 -389.01528 -107.90094 -39.183529 21.323916 -305.8432 -389.01528 0 269800 -389.01614 -389.01614 -23.314192 -23.972425 -3.1908567 -42.779295 -389.01614 0 269900 -389.0164 -389.0164 3.4069607 4.7799844 -11.846242 17.287139 -389.0164 0 270000 -389.01641 -389.01641 -0.80288048 -0.76264081 -1.7505278 0.10452712 -389.01641 0 270100 -389.01641 -389.01641 -1.2830779 -1.820261 -1.2295478 -0.79942503 -389.01641 0 270200 -389.01641 -389.01641 -0.00065669257 -0.013933605 0.0022023217 0.0097612056 -389.01641 0 270300 -389.01641 -389.01641 0.003158824 0.00010956742 0.0041692725 0.0051976321 -389.01641 0 270400 -389.01641 -389.01641 1.1763133e-07 -1.0842494e-06 9.9828701e-06 -8.5457267e-06 -389.01641 0 270500 -389.01641 -389.01641 9.6092086e-09 2.9377444e-08 -1.8498719e-08 1.7948901e-08 -389.01641 0 270595 -389.01641 -389.01641 2.3981484e-09 -1.0446603e-08 1.42797e-08 3.361349e-09 -389.01641 0 Loop time of 0.629756 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015275582 -389.016414815 -389.016414815 Force two-norm initial, final = 0.392047 2.76537e-11 Force max component initial, final = 0.370556 1.72967e-11 Final line search alpha, max atom move = 1 1.72967e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51224 | 0.51224 | 0.51224 | 0.0 | 81.34 Neigh | 0.036321 | 0.036321 | 0.036321 | 0.0 | 5.77 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 3.23 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.05988 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 270595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270595 -389.06017 -389.06017 -100.74941 44.526255 24.684623 -371.45912 -389.06017 0 270600 -389.06123 -389.06123 -51.022489 35.459812 36.299357 -224.82664 -389.06123 0 270700 -389.06184 -389.06184 -11.88027 -14.263646 -1.6940622 -19.683101 -389.06184 0 270800 -389.06188 -389.06188 0.81158907 0.22672405 -0.0012242862 2.2092674 -389.06188 0 270900 -389.06188 -389.06188 -0.47990957 0.17060421 -0.98107289 -0.62926004 -389.06188 0 271000 -389.06188 -389.06188 0.23892884 0.41047659 -0.04741566 0.3537256 -389.06188 0 271100 -389.06188 -389.06188 -0.0010424217 -0.004498077 -0.0073219269 0.0086927387 -389.06188 0 271200 -389.06188 -389.06188 -0.00030550886 -9.1715936e-09 -0.00046533499 -0.00045118242 -389.06188 0 271300 -389.06188 -389.06188 -1.8538377e-08 -1.4292962e-05 1.4884581e-05 -6.4723368e-07 -389.06188 0 271400 -389.06188 -389.06188 -1.5330976e-07 -1.9871432e-07 -1.201798e-07 -1.4103515e-07 -389.06188 0 271425 -389.06188 -389.06188 6.035183e-09 4.5300952e-09 1.8944418e-09 1.1681012e-08 -389.06188 0 Loop time of 0.64961 on 1 procs for 830 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 = -389.060170272 -389.061882202 -389.061882202 Force two-norm initial, final = 0.477241 1.75502e-11 Force max component initial, final = 0.449946 1.41494e-11 Final line search alpha, max atom move = 1 1.41494e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5075 | 0.5075 | 0.5075 | 0.0 | 78.12 Neigh | 0.061379 | 0.061379 | 0.061379 | 0.0 | 9.45 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 3.36 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.11 Other | | 0.05797 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271425 -389.11486 -389.11486 -87.372203 130.88506 25.336238 -418.3379 -389.11486 0 271500 -389.1171 -389.1171 21.229122 39.837242 7.0716054 16.778519 -389.1171 0 271600 -389.11713 -389.11713 -0.87993587 -1.0974304 -0.53710766 -1.0052696 -389.11713 0 271700 -389.11713 -389.11713 -0.3536237 -0.047155368 0.41781261 -1.4315283 -389.11713 0 271800 -389.11713 -389.11713 0.4028537 2.6802921 0.6523422 -2.1240731 -389.11713 0 271828 -389.11713 -389.11713 0.017093856 0.074844886 0.049341636 -0.072904954 -389.11713 0 Loop time of 0.319666 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114860063 -389.117132913 -389.117132913 Force two-norm initial, final = 0.559336 0.000164418 Force max component initial, final = 0.506608 9.06098e-05 Final line search alpha, max atom move = 1 9.06098e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25335 | 0.25335 | 0.25335 | 0.0 | 79.26 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 8.15 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 3.50 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.13 Other | | 0.02857 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 271828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271828 -389.17539 -389.17539 -110.4024 148.92396 12.541425 -492.67257 -389.17539 0 271900 -389.1785 -389.1785 -30.094715 26.149981 -88.121812 -28.312316 -389.1785 0 272000 -389.17853 -389.17853 0.35922912 -0.32620249 2.5046748 -1.100785 -389.17853 0 272100 -389.17853 -389.17853 -0.089909696 -0.2198275 -0.13219822 0.082296625 -389.17853 0 272174 -389.17853 -389.17853 -0.017806226 -0.069537447 0.041997553 -0.025878785 -389.17853 0 Loop time of 0.280486 on 1 procs for 346 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175386248 -389.178534286 -389.178534286 Force two-norm initial, final = 0.655857 0.000109596 Force max component initial, final = 0.596492 8.41605e-05 Final line search alpha, max atom move = 1 8.41605e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22039 | 0.22039 | 0.22039 | 0.0 | 78.57 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 9.04 Comm | 0.0092607 | 0.0092607 | 0.0092607 | 0.0 | 3.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.12 Other | | 0.02509 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 272174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272174 -389.24079 -389.24079 -195.99801 70.931132 -20.235678 -638.68947 -389.24079 0 272200 -389.24504 -389.24504 52.044207 -41.412586 236.21138 -38.666171 -389.24504 0 272300 -389.24564 -389.24564 -1.839134 -4.2402237 -5.5586494 4.2814713 -389.24564 0 272400 -389.24565 -389.24565 0.29250867 -0.65473959 2.1259832 -0.59371762 -389.24565 0 272500 -389.24565 -389.24565 -0.14258452 0.10108398 -0.42169148 -0.10714606 -389.24565 0 272600 -389.24565 -389.24565 -0.16559031 0.038896771 -0.2103762 -0.32529149 -389.24565 0 272700 -389.24565 -389.24565 0.061415397 0.079882127 0.096829464 0.0075346004 -389.24565 0 272800 -389.24565 -389.24565 0.0053349475 0.0016004608 0.014976958 -0.00057257647 -389.24565 0 272900 -389.24565 -389.24565 0.0052213253 0.009938622 0.0089853415 -0.0032599874 -389.24565 0 273000 -389.24565 -389.24565 -6.9555856e-08 -1.4259428e-06 1.1652101e-06 5.2065086e-08 -389.24565 0 273048 -389.24565 -389.24565 -2.4912437e-08 -2.4178382e-08 -1.6502532e-08 -3.4056396e-08 -389.24565 0 Loop time of 0.638206 on 1 procs for 874 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 = -389.240786018 -389.245649758 -389.245649758 Force two-norm initial, final = 0.81531 2.40505e-10 Force max component initial, final = 0.773075 5.39049e-11 Final line search alpha, max atom move = 1 5.39049e-11 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52826 | 0.52826 | 0.52826 | 0.0 | 82.77 Neigh | 0.030994 | 0.030994 | 0.030994 | 0.0 | 4.86 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 3.11 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.05817 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 273048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273048 -389.31426 -389.31426 -307.63191 -27.592909 -51.775841 -843.52697 -389.31426 0 273100 -389.32119 -389.32119 -8.7680969 10.335497 70.075554 -106.71534 -389.32119 0 273200 -389.32186 -389.32186 -8.2903807 -0.23422054 -16.517304 -8.119617 -389.32186 0 273300 -389.32187 -389.32187 -0.099794163 1.71901 -1.6615543 -0.35683819 -389.32187 0 273400 -389.32187 -389.32187 0.13956616 0.38235463 -4.1814378 4.2177817 -389.32187 0 273500 -389.32187 -389.32187 -0.0079752432 -0.023998448 0.062814518 -0.062741799 -389.32187 0 273507 -389.32187 -389.32187 0.033940835 0.022035891 0.018154442 0.061632173 -389.32187 0 Loop time of 0.382569 on 1 procs for 459 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 = -389.314260882 -389.321868939 -389.321868939 Force two-norm initial, final = 1.06227 0.000120246 Force max component initial, final = 1.0206 7.45693e-05 Final line search alpha, max atom move = 1 7.45693e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28948 | 0.28948 | 0.28948 | 0.0 | 75.67 Neigh | 0.046108 | 0.046108 | 0.046108 | 0.0 | 12.05 Comm | 0.01323 | 0.01323 | 0.01323 | 0.0 | 3.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.0332 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 128 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 : 273507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273507 -389.39971 -389.39971 -370.82536 -49.733186 -49.645499 -1013.0974 -389.39971 0 273600 -389.40964 -389.40964 -7.0656897 2.8549555 -16.851623 -7.2004011 -389.40964 0 273700 -389.40976 -389.40976 1.5455811 1.7529823 1.2951222 1.5886389 -389.40976 0 273800 -389.40976 -389.40976 -0.038989462 0.5909608 -0.28386037 -0.42406882 -389.40976 0 273900 -389.40977 -389.40977 0.0014272516 0.47359479 -0.025314744 -0.44399829 -389.40977 0 274000 -389.40977 -389.40977 0.0041657345 0.0069483358 0.0022266659 0.0033222018 -389.40977 0 274100 -389.40977 -389.40977 -2.8704363e-05 -3.5923323e-05 -4.3511784e-05 -6.6779832e-06 -389.40977 0 274200 -389.40977 -389.40977 3.0786376e-06 3.483602e-06 4.0346233e-06 1.7176876e-06 -389.40977 0 274300 -389.40977 -389.40977 -1.0446496e-07 -1.2988167e-07 -1.8606596e-07 2.5527461e-09 -389.40977 0 274400 -389.40977 -389.40977 -1.6968175e-09 -1.5880075e-09 -1.9211563e-09 -1.5812888e-09 -389.40977 0 274408 -389.40977 -389.40977 -1.2836574e-09 -3.9364036e-10 -2.3986287e-09 -1.0587033e-09 -389.40977 0 Loop time of 0.692523 on 1 procs for 901 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 = -389.399714916 -389.409765069 -389.409765069 Force two-norm initial, final = 1.26845 3.63172e-12 Force max component initial, final = 1.22503 2.89848e-12 Final line search alpha, max atom move = 1 2.89848e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56643 | 0.56643 | 0.56643 | 0.0 | 81.79 Neigh | 0.037311 | 0.037311 | 0.037311 | 0.0 | 5.39 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 3.23 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.06543 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 274408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274408 -389.49515 -389.49515 -368.16838 -22.408197 -23.416221 -1058.6807 -389.49515 0 274500 -389.50514 -389.50514 53.976161 75.580727 104.35617 -18.008414 -389.50514 0 274600 -389.50548 -389.50548 -2.9343962 -2.7142384 -8.2495693 2.160619 -389.50548 0 274700 -389.50548 -389.50548 -2.6635918 -2.9944266 -1.6598441 -3.3365048 -389.50548 0 274800 -389.50548 -389.50548 0.038078652 0.05671827 0.042407609 0.015110077 -389.50548 0 274899 -389.50548 -389.50548 -0.0032994124 -0.003661045 -0.002700393 -0.0035367992 -389.50548 0 Loop time of 0.426923 on 1 procs for 491 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495146694 -389.505483675 -389.505483675 Force two-norm initial, final = 1.32142 8.93973e-06 Force max component initial, final = 1.27924 4.42042e-06 Final line search alpha, max atom move = 1 4.42042e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31491 | 0.31491 | 0.31491 | 0.0 | 73.76 Neigh | 0.059786 | 0.059786 | 0.059786 | 0.0 | 14.00 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.57 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03641 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274899 -389.59059 -389.59059 -335.63093 -31.058314 -0.44850833 -975.38596 -389.59059 0 274900 -389.59091 -389.59091 144.97302 204.72877 208.25586 21.934421 -389.59091 0 275000 -389.59913 -389.59913 7.1966305 1.2869448 4.7482188 15.554728 -389.59913 0 275100 -389.59915 -389.59915 0.24225467 -0.39113639 1.3824474 -0.26454701 -389.59915 0 275200 -389.59916 -389.59916 -0.049054635 -0.10229944 0.094314181 -0.13917865 -389.59916 0 275300 -389.59916 -389.59916 -0.021703899 -0.022086931 -0.015786538 -0.027238228 -389.59916 0 275398 -389.59916 -389.59916 0.00019511276 0.00020578515 4.2178138e-05 0.00033737498 -389.59916 0 Loop time of 0.387558 on 1 procs for 499 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 = -389.590587727 -389.599155696 -389.599155696 Force two-norm initial, final = 1.21966 5.11985e-07 Force max component initial, final = 1.17782 4.07421e-07 Final line search alpha, max atom move = 1 4.07421e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3026 | 0.3026 | 0.3026 | 0.0 | 78.08 Neigh | 0.03611 | 0.03611 | 0.03611 | 0.0 | 9.32 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 3.43 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.03502 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 275398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275398 -389.67346 -389.67346 -299.30652 -99.70714 11.178578 -809.391 -389.67346 0 275400 -389.67373 -389.67373 -109.72144 -170.83991 -196.0334 37.708992 -389.67373 0 275500 -389.67927 -389.67927 3.9610049 5.9875666 8.6945454 -2.7990975 -389.67927 0 275600 -389.67929 -389.67929 -0.52901497 -0.019363836 -1.7065772 0.13889608 -389.67929 0 275700 -389.67929 -389.67929 0.56250583 0.36906913 0.85644393 0.46200444 -389.67929 0 275800 -389.67929 -389.67929 0.33015283 0.48615746 0.34554145 0.15875958 -389.67929 0 275900 -389.67929 -389.67929 -0.19410128 -0.26360856 0.21045769 -0.52915297 -389.67929 0 276000 -389.67929 -389.67929 -0.035057286 -0.064890005 -0.047619269 0.0073374178 -389.67929 0 276100 -389.67929 -389.67929 0.10849803 0.12878981 0.16532953 0.031374745 -389.67929 0 276200 -389.67929 -389.67929 -0.0019005669 -0.0029276491 -0.00058343896 -0.0021906126 -389.67929 0 276300 -389.67929 -389.67929 8.6600004e-07 4.047299e-05 -0.00011145841 7.3583425e-05 -389.67929 0 276400 -389.67929 -389.67929 9.6636415e-09 2.0541066e-08 3.2481279e-08 -2.403142e-08 -389.67929 0 276500 -389.67929 -389.67929 -1.4283577e-09 -3.8829775e-09 -2.7341942e-09 2.3320985e-09 -389.67929 0 276503 -389.67929 -389.67929 -1.5272747e-08 -3.4185049e-08 -1.0257564e-09 -1.0607437e-08 -389.67929 0 Loop time of 0.815687 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.673459021 -389.679290932 -389.679290932 Force two-norm initial, final = 1.02116 4.33153e-11 Force max component initial, final = 0.976836 4.12374e-11 Final line search alpha, max atom move = 1 4.12374e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67431 | 0.67431 | 0.67431 | 0.0 | 82.67 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 4.47 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 3.20 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.13 Other | | 0.0775 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276503 -389.73239 -389.73239 -242.82922 -180.56706 34.605562 -582.52616 -389.73239 0 276600 -389.73526 -389.73526 -1.4294593 -2.4186643 -1.2758657 -0.59384789 -389.73526 0 276700 -389.73528 -389.73528 -0.51687915 -1.3257709 0.73965851 -0.96452503 -389.73528 0 276800 -389.73528 -389.73528 0.097246385 0.99039978 0.35649578 -1.0551564 -389.73528 0 276900 -389.73528 -389.73528 0.0089375222 0.032382022 0.030220996 -0.035790451 -389.73528 0 277000 -389.73528 -389.73528 0.00015159957 -0.00030569224 -4.2960872e-05 0.00080345182 -389.73528 0 277045 -389.73528 -389.73528 9.2900095e-05 5.4684511e-05 0.00011249776 0.00011151802 -389.73528 0 Loop time of 0.44082 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 = -389.732388811 -389.735278014 -389.735278014 Force two-norm initial, final = 0.762697 3.78002e-07 Force max component initial, final = 0.702734 1.35665e-07 Final line search alpha, max atom move = 1 1.35665e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34401 | 0.34401 | 0.34401 | 0.0 | 78.04 Neigh | 0.041811 | 0.041811 | 0.041811 | 0.0 | 9.48 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.03964 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 277045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277045 -389.75865 -389.75865 -160.85921 -243.86807 75.457294 -314.16686 -389.75865 0 277100 -389.75935 -389.75935 -1.7669057 -2.6934052 -1.3189008 -1.2884111 -389.75935 0 277200 -389.75937 -389.75937 -1.2793488 -0.11502044 -1.2733826 -2.4496434 -389.75937 0 277300 -389.75937 -389.75937 0.20828009 0.47144757 -0.40119527 0.55458797 -389.75937 0 277400 -389.75937 -389.75937 0.054462529 0.018242939 0.062732034 0.082412613 -389.75937 0 277500 -389.75937 -389.75937 0.034354624 -0.025830171 0.12711431 0.001779731 -389.75937 0 277600 -389.75937 -389.75937 0.011105913 0.022040774 -0.0057301012 0.017007066 -389.75937 0 277700 -389.75937 -389.75937 0.00096526863 1.0860629e-05 0.0017702648 0.0011146805 -389.75937 0 277800 -389.75937 -389.75937 7.2466858e-07 9.2377712e-07 1.1178941e-06 1.323345e-07 -389.75937 0 277806 -389.75937 -389.75937 -8.7621346e-08 8.0732546e-06 8.8562466e-06 -1.7192365e-05 -389.75937 0 Loop time of 0.580622 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 = -389.75865032 -389.759373538 -389.759373538 Force two-norm initial, final = 0.497396 2.5334e-08 Force max component initial, final = 0.378878 2.07329e-08 Final line search alpha, max atom move = 1 2.07329e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4805 | 0.4805 | 0.4805 | 0.0 | 82.76 Neigh | 0.025789 | 0.025789 | 0.025789 | 0.0 | 4.44 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 3.16 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.05509 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 277806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277806 -389.74954 -389.74954 -62.59605 -280.43684 119.18943 -26.540739 -389.74954 0 277900 -389.74959 -389.74959 -0.4729538 0.25628091 -0.45317287 -1.2219694 -389.74959 0 278000 -389.74959 -389.74959 -0.19459956 -0.16372661 0.19780282 -0.61787488 -389.74959 0 278100 -389.74959 -389.74959 -0.10850421 0.048839234 -0.22819501 -0.14615685 -389.74959 0 278200 -389.74959 -389.74959 -0.0020644139 -0.0022298954 -0.0015966955 -0.0023666508 -389.74959 0 278300 -389.74959 -389.74959 -3.2321817e-06 -0.00010301004 -3.8948883e-05 0.00013226237 -389.74959 0 278400 -389.74959 -389.74959 -9.7888037e-06 -1.0507549e-05 -8.4509068e-06 -1.0407955e-05 -389.74959 0 278500 -389.74959 -389.74959 9.4564896e-09 3.0474243e-09 1.3926669e-09 2.3929378e-08 -389.74959 0 278538 -389.74959 -389.74959 1.9766861e-09 -6.8526461e-09 1.2564821e-08 2.1788333e-10 -389.74959 0 Loop time of 0.481879 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.749538286 -389.74958941 -389.74958941 Force two-norm initial, final = 0.369219 1.79535e-11 Force max component initial, final = 0.338136 1.51473e-11 Final line search alpha, max atom move = 1 1.51473e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42002 | 0.42002 | 0.42002 | 0.0 | 87.16 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.13 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04633 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278538 -389.71006 -389.71006 42.106166 -279.89353 151.92178 254.29025 -389.71006 0 278600 -389.71085 -389.71085 -1.0687162 1.364951 -1.7515394 -2.8195602 -389.71085 0 278700 -389.71086 -389.71086 -0.0042814452 0.18293323 0.024098113 -0.21987567 -389.71086 0 278800 -389.71086 -389.71086 -0.0086483666 -0.017154996 0.018017376 -0.02680748 -389.71086 0 278900 -389.71086 -389.71086 -0.021819013 -0.08377067 0.028525356 -0.010211726 -389.71086 0 279000 -389.71086 -389.71086 -6.0069157e-05 -0.00022316483 0.0001030678 -6.0110445e-05 -389.71086 0 279100 -389.71086 -389.71086 -4.6740295e-07 -6.2053024e-07 -5.5086091e-07 -2.3081772e-07 -389.71086 0 279190 -389.71086 -389.71086 -6.4759009e-10 -6.0614686e-09 2.1986882e-09 1.9200101e-09 -389.71086 0 Loop time of 0.472481 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 = -389.710060484 -389.710863172 -389.710863172 Force two-norm initial, final = 0.504718 8.70219e-12 Force max component initial, final = 0.33746 7.31019e-12 Final line search alpha, max atom move = 1 7.31019e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 84.85 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 2.26 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.0458 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 279190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279190 -389.65649 -389.65649 220.01878 53.235174 60.076648 546.74452 -389.65649 0 279200 -389.65833 -389.65833 4.9396807 28.184451 -24.287682 10.922273 -389.65833 0 279300 -389.65887 -389.65887 -4.2031161 -10.40132 -3.0235216 0.81549338 -389.65887 0 279400 -389.65888 -389.65888 0.73443656 -0.16515069 0.39078895 1.9776714 -389.65888 0 279500 -389.65888 -389.65888 0.68156114 0.77390117 1.4805332 -0.20975095 -389.65888 0 279600 -389.65888 -389.65888 -0.39777443 -0.49079647 -0.82449709 0.12197026 -389.65888 0 279700 -389.65888 -389.65888 -0.056656124 -0.16267241 -0.055629244 0.048333285 -389.65888 0 279800 -389.65888 -389.65888 -0.0040635662 -0.0018964266 -0.0079216453 -0.0023726267 -389.65888 0 279900 -389.65888 -389.65888 -0.010296391 -0.019282336 -0.0013523383 -0.010254497 -389.65888 0 280000 -389.65888 -389.65888 1.3210301e-06 8.4747264e-06 8.6479978e-06 -1.3159634e-05 -389.65888 0 280100 -389.65888 -389.65888 -4.6875257e-09 -1.3966503e-08 1.1422081e-08 -1.1518155e-08 -389.65888 0 280165 -389.65888 -389.65888 7.6133434e-09 1.7567426e-08 2.402636e-09 2.8699678e-09 -389.65888 0 Loop time of 0.75218 on 1 procs for 975 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 = -389.656486164 -389.658877761 -389.658877761 Force two-norm initial, final = 0.692579 3.19133e-11 Force max component initial, final = 0.659244 2.11886e-11 Final line search alpha, max atom move = 1 2.11886e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62359 | 0.62359 | 0.62359 | 0.0 | 82.90 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 4.22 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 3.14 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.13 Other | | 0.07208 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 280165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280165 -389.59157 -389.59157 164.2464 -210.99902 132.68615 571.05206 -389.59157 0 280200 -389.59435 -389.59435 -44.805602 -53.532907 -28.10714 -52.776761 -389.59435 0 280300 -389.59451 -389.59451 0.12426046 0.50028159 0.054154707 -0.18165493 -389.59451 0 280400 -389.59452 -389.59452 0.4567706 0.59577422 -1.0542602 1.8287978 -389.59452 0 280500 -389.59452 -389.59452 0.092026378 -0.53581865 0.44247988 0.36941791 -389.59452 0 280600 -389.59452 -389.59452 0.16037047 0.087124537 0.14890506 0.2450818 -389.59452 0 280700 -389.59452 -389.59452 -0.30513177 -0.29695831 -0.3010804 -0.31735659 -389.59452 0 280800 -389.59452 -389.59452 -0.011913146 -0.085153076 0.04578656 0.0036270771 -389.59452 0 280900 -389.59452 -389.59452 5.1633381e-05 -0.0020125813 -0.0032494513 0.0054169328 -389.59452 0 280912 -389.59452 -389.59452 -0.011191178 -0.012722571 -0.010826618 -0.010024344 -389.59452 0 Loop time of 0.571445 on 1 procs for 747 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.591570838 -389.594515223 -389.594515223 Force two-norm initial, final = 0.781191 2.40597e-05 Force max component initial, final = 0.688751 1.53512e-05 Final line search alpha, max atom move = 1 1.53512e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47254 | 0.47254 | 0.47254 | 0.0 | 82.69 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 4.51 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.14 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.13 Other | | 0.05435 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280912 -389.52295 -389.52295 231.61745 -133.09507 138.86967 689.07774 -389.52295 0 281000 -389.52689 -389.52689 -40.818488 -66.375729 16.485101 -72.564837 -389.52689 0 281100 -389.52691 -389.52691 1.9205904 3.7717283 1.3564831 0.63355972 -389.52691 0 281200 -389.52691 -389.52691 1.3659035 1.5557845 1.8250027 0.71692326 -389.52691 0 281300 -389.52691 -389.52691 -0.0062302789 0.025132992 -0.012017861 -0.031805968 -389.52691 0 281400 -389.52691 -389.52691 -0.0025018163 0.015429461 -0.014311062 -0.0086238479 -389.52691 0 281500 -389.52691 -389.52691 -0.00040517673 0.0015162412 -0.0024231634 -0.00030860798 -389.52691 0 281600 -389.52691 -389.52691 -6.8442821e-06 -4.1783498e-06 -2.2616946e-05 6.2624494e-06 -389.52691 0 281624 -389.52691 -389.52691 -1.8100597e-07 -2.1389835e-07 -1.9913736e-07 -1.299822e-07 -389.52691 0 Loop time of 0.516359 on 1 procs for 712 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 = -389.522952744 -389.526911381 -389.526911381 Force two-norm initial, final = 0.896255 8.43784e-10 Force max component initial, final = 0.831316 2.58169e-10 Final line search alpha, max atom move = 1 2.58169e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42781 | 0.42781 | 0.42781 | 0.0 | 82.85 Neigh | 0.02374 | 0.02374 | 0.02374 | 0.0 | 4.60 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.15 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.13 Other | | 0.04773 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 281624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281624 -389.46117 -389.46117 264.16529 -47.539911 134.88076 705.15503 -389.46117 0 281700 -389.46513 -389.46513 -3.3895184 0.77915327 -3.5433726 -7.404336 -389.46513 0 281800 -389.46523 -389.46523 2.8518708 3.1528575 4.9710126 0.43174224 -389.46523 0 281900 -389.46523 -389.46523 0.86286556 -0.0036394196 1.5915497 1.0006864 -389.46523 0 282000 -389.46523 -389.46523 -0.80836389 -1.7764496 -0.73310265 0.084460529 -389.46523 0 282100 -389.46523 -389.46523 0.43644828 0.90272676 -0.25200626 0.65862435 -389.46523 0 282200 -389.46523 -389.46523 0.037046856 0.047936285 0.062654411 0.00054987014 -389.46523 0 282300 -389.46523 -389.46523 0.16708155 -0.034572028 0.30656146 0.22925521 -389.46523 0 282400 -389.46523 -389.46523 0.00080422706 -0.0059246429 -0.00088080808 0.0092181321 -389.46523 0 282500 -389.46523 -389.46523 5.4816907e-05 0.00017740933 -4.0559357e-05 2.7600751e-05 -389.46523 0 282600 -389.46523 -389.46523 8.0923714e-07 2.9177438e-07 1.250901e-06 8.8503602e-07 -389.46523 0 282629 -389.46523 -389.46523 -4.5019701e-08 -1.6448859e-07 -9.0844998e-08 1.2027449e-07 -389.46523 0 Loop time of 0.726135 on 1 procs for 1005 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 = -389.461174464 -389.465234499 -389.465234499 Force two-norm initial, final = 0.900721 3.82203e-10 Force max component initial, final = 0.851016 1.98601e-10 Final line search alpha, max atom move = 1 1.98601e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60136 | 0.60136 | 0.60136 | 0.0 | 82.82 Neigh | 0.031345 | 0.031345 | 0.031345 | 0.0 | 4.32 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 3.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.12 Other | | 0.06923 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 282629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282629 -389.41201 -389.41201 264.61217 18.16078 118.09447 657.58127 -389.41201 0 282700 -389.41544 -389.41544 38.817785 91.647945 0.39266121 24.41275 -389.41544 0 282800 -389.4155 -389.4155 -0.92925101 -0.99120894 -0.63643707 -1.160107 -389.4155 0 282900 -389.4155 -389.4155 -0.15640767 -0.35029088 -0.19411547 0.075183328 -389.4155 0 283000 -389.4155 -389.4155 -0.020354073 0.16339769 -0.012657894 -0.21180202 -389.4155 0 283067 -389.4155 -389.4155 -3.3683627e-05 0.00033298182 0.00048599646 -0.00092002916 -389.4155 0 Loop time of 0.364968 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 = -389.412012967 -389.415498549 -389.415498549 Force two-norm initial, final = 0.835083 4.84983e-06 Force max component initial, final = 0.793928 1.20368e-06 Final line search alpha, max atom move = 1 1.20368e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28046 | 0.28046 | 0.28046 | 0.0 | 76.85 Neigh | 0.037858 | 0.037858 | 0.037858 | 0.0 | 10.37 Comm | 0.012546 | 0.012546 | 0.012546 | 0.0 | 3.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.13 Other | | 0.03355 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 283067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283067 -389.37747 -389.37747 221.90719 21.067568 85.732203 558.92179 -389.37747 0 283100 -389.37959 -389.37959 -6.1628902 14.02741 -13.81044 -18.70564 -389.37959 0 283200 -389.37992 -389.37992 -0.99210551 2.1994108 -2.2655958 -2.9101315 -389.37992 0 283300 -389.37993 -389.37993 2.8072508 2.7160275 0.95909006 4.7466349 -389.37993 0 283400 -389.37993 -389.37993 -0.47352218 -0.28118189 0.67912089 -1.8185055 -389.37993 0 283500 -389.37993 -389.37993 -0.045761811 -0.049254498 -0.035609987 -0.052420948 -389.37993 0 283546 -389.37993 -389.37993 -0.057274297 -0.013944452 -0.20600676 0.048128321 -389.37993 0 Loop time of 0.35794 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 = -389.377469434 -389.379928411 -389.379928411 Force two-norm initial, final = 0.705157 0.000266455 Force max component initial, final = 0.675094 0.000248915 Final line search alpha, max atom move = 1 0.000248915 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28494 | 0.28494 | 0.28494 | 0.0 | 79.61 Neigh | 0.028973 | 0.028973 | 0.028973 | 0.0 | 8.09 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 3.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03174 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 77 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 : 283546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283546 -389.35629 -389.35629 169.85602 16.749423 52.054261 440.76437 -389.35629 0 283600 -389.35766 -389.35766 5.7566305 11.240338 20.775587 -14.746033 -389.35766 0 283700 -389.35775 -389.35775 -1.6113483 -0.52341143 -3.0602358 -1.2503976 -389.35775 0 283800 -389.35775 -389.35775 -0.09264448 -0.1675994 -1.8051128 1.6947788 -389.35775 0 283900 -389.35775 -389.35775 -0.017348302 -0.019782999 -0.033712817 0.0014509103 -389.35775 0 284000 -389.35775 -389.35775 2.5581028e-05 0.00041678319 -0.00022223645 -0.00011780365 -389.35775 0 284075 -389.35775 -389.35775 -0.00010701438 -0.0002952991 -0.00016216799 0.00013642393 -389.35775 0 Loop time of 0.398781 on 1 procs for 529 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356293443 -389.357754353 -389.357754353 Force two-norm initial, final = 0.551537 4.42483e-07 Force max component initial, final = 0.532571 3.56903e-07 Final line search alpha, max atom move = 1 3.56903e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32538 | 0.32538 | 0.32538 | 0.0 | 81.59 Neigh | 0.023239 | 0.023239 | 0.023239 | 0.0 | 5.83 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 3.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.13 Other | | 0.03676 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 284075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284075 -389.34631 -389.34631 134.49452 49.706193 31.382355 322.39501 -389.34631 0 284100 -389.34689 -389.34689 -37.88442 -90.424859 -6.5558958 -16.672506 -389.34689 0 284200 -389.34702 -389.34702 -0.23155912 -0.93780502 1.5267619 -1.2836342 -389.34702 0 284300 -389.34703 -389.34703 0.25054801 -0.27299677 0.71190309 0.3127377 -389.34703 0 284400 -389.34703 -389.34703 0.2974649 0.061875006 0.11495408 0.71556563 -389.34703 0 284500 -389.34703 -389.34703 0.21532598 0.33420188 0.44262598 -0.13084991 -389.34703 0 284600 -389.34703 -389.34703 -0.0041925536 -0.0072667865 -0.0030919262 -0.0022189481 -389.34703 0 284605 -389.34703 -389.34703 3.7512529e-05 -0.00049188071 0.00070294896 -9.8530664e-05 -389.34703 0 Loop time of 0.402312 on 1 procs for 530 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 = -389.346305139 -389.347025542 -389.347025542 Force two-norm initial, final = 0.404855 1.19465e-06 Force max component initial, final = 0.389658 8.49807e-07 Final line search alpha, max atom move = 1 8.49807e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3303 | 0.3303 | 0.3303 | 0.0 | 82.10 Neigh | 0.020687 | 0.020687 | 0.020687 | 0.0 | 5.14 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 3.18 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.0379 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 284605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284605 -389.34462 -389.34462 81.905781 42.330314 15.988024 187.399 -389.34462 0 284700 -389.34481 -389.34481 -0.18638488 0.74692158 -0.89721513 -0.40886109 -389.34481 0 284800 -389.34481 -389.34481 0.44827337 0.57729649 0.63276842 0.13475518 -389.34481 0 284900 -389.34481 -389.34481 0.046778732 0.21903068 -0.068149302 -0.010545181 -389.34481 0 285000 -389.34481 -389.34481 0.048015569 0.045309655 0.070796226 0.027940826 -389.34481 0 285026 -389.34481 -389.34481 0.034496507 -0.045923969 0.10196462 0.047448871 -389.34481 0 Loop time of 0.319099 on 1 procs for 421 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 = -389.344615043 -389.344813936 -389.344813936 Force two-norm initial, final = 0.236188 0.000155688 Force max component initial, final = 0.226547 0.000123282 Final line search alpha, max atom move = 1 0.000123282 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26411 | 0.26411 | 0.26411 | 0.0 | 82.77 Neigh | 0.015389 | 0.015389 | 0.015389 | 0.0 | 4.82 Comm | 0.0098557 | 0.0098557 | 0.0098557 | 0.0 | 3.09 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.11 Other | | 0.02932 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 285026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285026 -389.34891 -389.34891 16.281166 5.324113 1.0662665 42.453119 -389.34891 0 285100 -389.34892 -389.34892 0.64194246 -0.10081302 0.77787239 1.248768 -389.34892 0 285200 -389.34892 -389.34892 -0.00050245699 -0.0025355501 0.0037376423 -0.0027094632 -389.34892 0 285300 -389.34892 -389.34892 6.8237794e-05 -0.00035291244 0.0001480501 0.00040957572 -389.34892 0 285400 -389.34892 -389.34892 3.1945879e-07 2.2561525e-07 7.7820892e-07 -4.5447815e-08 -389.34892 0 285496 -389.34892 -389.34892 3.0764306e-09 1.4360149e-08 -1.6435577e-08 1.130472e-08 -389.34892 0 Loop time of 0.355606 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34891196 -389.34892129 -389.34892129 Force two-norm initial, final = 0.0531919 3.6668e-11 Force max component initial, final = 0.0513281 1.9872e-11 Final line search alpha, max atom move = 1 1.9872e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30644 | 0.30644 | 0.30644 | 0.0 | 86.17 Neigh | 0.0037799 | 0.0037799 | 0.0037799 | 0.0 | 1.06 Comm | 0.010544 | 0.010544 | 0.010544 | 0.0 | 2.97 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.13 Other | | 0.03431 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 285496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285496 -389.35996 -389.35996 -39.619858 -9.7490757 -13.699631 -95.410867 -389.35996 0 285500 -389.36008 -389.36008 49.024815 74.212634 75.250244 -2.388433 -389.36008 0 285600 -389.36014 -389.36014 3.539028 2.0351978 3.0681551 5.5137313 -389.36014 0 285700 -389.36014 -389.36014 3.7888886 0.19201027 5.9199333 5.2547221 -389.36014 0 285800 -389.36014 -389.36014 -0.8925068 -0.5096247 -1.8161567 -0.35173901 -389.36014 0 285900 -389.36014 -389.36014 -0.0054837881 0.037458417 0.0056552719 -0.059565054 -389.36014 0 286000 -389.36014 -389.36014 -0.011702183 -0.0013166382 -0.0082062797 -0.025583631 -389.36014 0 286100 -389.36014 -389.36014 -0.007926629 -0.0025794661 -0.012383281 -0.0088171402 -389.36014 0 286192 -389.36014 -389.36014 0.0030355412 -0.0006122083 0.0065028996 0.0032159324 -389.36014 0 Loop time of 0.533054 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359959744 -389.360141468 -389.360141468 Force two-norm initial, final = 0.128657 8.91811e-06 Force max component initial, final = 0.115359 7.86188e-06 Final line search alpha, max atom move = 1 7.86188e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42948 | 0.42948 | 0.42948 | 0.0 | 80.57 Neigh | 0.038838 | 0.038838 | 0.038838 | 0.0 | 7.29 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.04701 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 286192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286192 -389.38007 -389.38007 -69.568563 21.781728 -29.711188 -200.77623 -389.38007 0 286200 -389.38047 -389.38047 -2.9127087 -8.5547932 12.745235 -12.928568 -389.38047 0 286300 -389.38065 -389.38065 -1.2635882 -1.8017507 9.3911895 -11.380203 -389.38065 0 286400 -389.38065 -389.38065 0.62541463 1.3989131 0.093496942 0.38383381 -389.38065 0 286500 -389.38065 -389.38065 0.089983387 0.083355339 -0.26582316 0.45241799 -389.38065 0 286600 -389.38065 -389.38065 0.00067018156 0.00091382333 0.00095627787 0.00014044348 -389.38065 0 286700 -389.38065 -389.38065 9.2426899e-08 -1.4382468e-05 1.2420209e-05 2.23954e-06 -389.38065 0 286800 -389.38065 -389.38065 7.3490878e-09 9.1977901e-08 9.630262e-08 -1.6623326e-07 -389.38065 0 286828 -389.38065 -389.38065 3.7759147e-09 2.6878466e-09 1.2429548e-08 -3.7896511e-09 -389.38065 0 Loop time of 0.517141 on 1 procs for 636 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 = -389.380067999 -389.38065331 -389.38065331 Force two-norm initial, final = 0.262713 1.83112e-11 Force max component initial, final = 0.242735 1.50251e-11 Final line search alpha, max atom move = 1 1.50251e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41458 | 0.41458 | 0.41458 | 0.0 | 80.17 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 7.25 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.24 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.04754 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 286828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286828 -389.41032 -389.41032 -102.55798 31.106806 -54.971272 -283.80948 -389.41032 0 286900 -389.41144 -389.41144 -2.0999106 -2.3531926 -2.5691694 -1.3773697 -389.41144 0 287000 -389.41146 -389.41146 0.095572074 -0.064242143 0.12159014 0.22936822 -389.41146 0 287100 -389.41146 -389.41146 0.35135649 0.26461305 0.27005912 0.51939729 -389.41146 0 287200 -389.41146 -389.41146 -0.074906182 -0.014131282 -0.051272249 -0.15931502 -389.41146 0 287300 -389.41146 -389.41146 0.00030726323 5.1080235e-06 0.00069746063 0.00021922103 -389.41146 0 287400 -389.41146 -389.41146 0.00017792243 0.0004756576 0.00058596497 -0.00052785528 -389.41146 0 287500 -389.41146 -389.41146 4.6758778e-07 3.813818e-06 9.666373e-07 -3.3776919e-06 -389.41146 0 287600 -389.41146 -389.41146 -1.8445463e-10 -8.6392337e-09 1.7893385e-08 -9.8075153e-09 -389.41146 0 287644 -389.41146 -389.41146 2.9270276e-09 2.7656568e-10 6.3667822e-09 2.1377348e-09 -389.41146 0 Loop time of 0.611197 on 1 procs for 816 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 = -389.410322068 -389.411463262 -389.411463262 Force two-norm initial, final = 0.373028 1.39574e-11 Force max component initial, final = 0.343072 7.69485e-12 Final line search alpha, max atom move = 1 7.69485e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50762 | 0.50762 | 0.50762 | 0.0 | 83.05 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 4.37 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 3.15 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.05673 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 287644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287644 -389.45071 -389.45071 -141.83057 13.394951 -84.252361 -354.63431 -389.45071 0 287700 -389.45246 -389.45246 5.8050116 -32.976733 18.003607 32.38816 -389.45246 0 287800 -389.45251 -389.45251 1.1515302 7.0485502 -3.0265257 -0.56743381 -389.45251 0 287900 -389.45251 -389.45251 -2.3714678 -6.1595052 -3.8147447 2.8598466 -389.45251 0 288000 -389.45251 -389.45251 -0.20135299 0.02685586 1.5882906 -2.2192055 -389.45251 0 288100 -389.45251 -389.45251 -0.069989607 0.13491784 -0.1981016 -0.14678505 -389.45251 0 288200 -389.45251 -389.45251 0.0016240348 0.0018664633 0.0013045167 0.0017011244 -389.45251 0 288300 -389.45251 -389.45251 2.2781034e-06 -3.1516009e-06 -2.7426249e-05 3.741216e-05 -389.45251 0 288306 -389.45251 -389.45251 1.3167603e-05 7.6525675e-05 -2.7837936e-05 -9.1849307e-06 -389.45251 0 Loop time of 0.52859 on 1 procs for 662 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450712895 -389.452512066 -389.452512066 Force two-norm initial, final = 0.467915 9.91187e-08 Force max component initial, final = 0.428599 9.24618e-08 Final line search alpha, max atom move = 1 9.24618e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43478 | 0.43478 | 0.43478 | 0.0 | 82.25 Neigh | 0.027594 | 0.027594 | 0.027594 | 0.0 | 5.22 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 3.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.12 Other | | 0.04892 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 288306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288306 -389.49992 -389.49992 -158.96344 35.576831 -101.62947 -410.83769 -389.49992 0 288400 -389.50224 -389.50224 5.5452733 9.7379335 8.9050681 -2.0071818 -389.50224 0 288500 -389.50227 -389.50227 -0.29912675 -0.53171365 -0.19790563 -0.16776097 -389.50227 0 288600 -389.50227 -389.50227 -0.1553558 -0.24141558 -0.21747488 -0.0071769583 -389.50227 0 288700 -389.50227 -389.50227 -0.012383107 -0.011848254 -0.01209948 -0.013201587 -389.50227 0 288800 -389.50227 -389.50227 -4.2152001e-05 5.9708163e-05 -0.00017824468 -7.9194896e-06 -389.50227 0 288900 -389.50227 -389.50227 -6.3388016e-07 -7.8669083e-07 -6.1896875e-07 -4.9598088e-07 -389.50227 0 288965 -389.50227 -389.50227 5.3056024e-08 4.0578436e-08 7.3356708e-08 4.5232928e-08 -389.50227 0 Loop time of 0.528177 on 1 procs for 659 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 = -389.499916442 -389.502269625 -389.502269625 Force two-norm initial, final = 0.543009 1.54073e-10 Force max component initial, final = 0.496395 8.86119e-11 Final line search alpha, max atom move = 1 8.86119e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4309 | 0.4309 | 0.4309 | 0.0 | 81.58 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 5.83 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 3.15 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.12 Other | | 0.04911 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 84 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 : 288965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288965 -389.55425 -389.55425 -156.68561 87.415861 -103.46733 -454.00536 -389.55425 0 289000 -389.55669 -389.55669 17.657731 30.007397 -17.474843 40.44064 -389.55669 0 289100 -389.55692 -389.55692 -7.9443725 -11.548039 -1.713496 -10.571583 -389.55692 0 289200 -389.55692 -389.55692 0.83388693 1.1086865 2.1086331 -0.71565883 -389.55692 0 289300 -389.55693 -389.55693 -0.45039148 -0.54625589 -0.23206123 -0.57285731 -389.55693 0 289400 -389.55693 -389.55693 0.0093460538 -0.031545403 0.0028804112 0.056703153 -389.55693 0 289500 -389.55693 -389.55693 0.00044152727 0.00227362 -0.0047372701 0.0037882319 -389.55693 0 289586 -389.55693 -389.55693 2.1230894e-05 5.1388427e-06 3.8445468e-05 2.0108372e-05 -389.55693 0 Loop time of 0.496205 on 1 procs for 621 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554254997 -389.556925295 -389.556925295 Force two-norm initial, final = 0.601125 8.17716e-08 Force max component initial, final = 0.548392 4.64271e-08 Final line search alpha, max atom move = 1 4.64271e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40434 | 0.40434 | 0.40434 | 0.0 | 81.49 Neigh | 0.030515 | 0.030515 | 0.030515 | 0.0 | 6.15 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04501 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 86 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 : 289586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289586 -389.60832 -389.60832 -145.19759 131.8565 -96.067795 -471.38149 -389.60832 0 289600 -389.61035 -389.61035 -49.108854 -159.12558 -32.584991 44.384013 -389.61035 0 289700 -389.61091 -389.61091 -0.38898599 -0.58857143 -2.5914266 2.0130401 -389.61091 0 289800 -389.61091 -389.61091 -0.059697189 0.21706358 0.34759534 -0.74375049 -389.61091 0 289900 -389.61091 -389.61091 -0.056712717 0.11049116 -0.097673328 -0.18295599 -389.61091 0 290000 -389.61091 -389.61091 -0.0029022987 -0.0061828949 0.011746902 -0.014270903 -389.61091 0 290100 -389.61091 -389.61091 0.00043942779 0.00015022037 0.00052212605 0.00064593695 -389.61091 0 290200 -389.61091 -389.61091 2.6632689e-06 4.526737e-06 2.8633374e-06 5.9973212e-07 -389.61091 0 290300 -389.61091 -389.61091 6.7805662e-08 -2.5773525e-07 -1.0440954e-07 5.6556177e-07 -389.61091 0 290400 -389.61091 -389.61091 1.4604522e-08 -4.7734682e-08 1.6269165e-10 9.1385556e-08 -389.61091 0 290410 -389.61091 -389.61091 7.2143856e-09 -1.8855605e-08 3.2866162e-08 7.6326002e-09 -389.61091 0 Loop time of 0.611077 on 1 procs for 824 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 = -389.608323077 -389.610909708 -389.610909708 Force two-norm initial, final = 0.627096 4.75402e-11 Force max component initial, final = 0.569209 3.96781e-11 Final line search alpha, max atom move = 1 3.96781e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51127 | 0.51127 | 0.51127 | 0.0 | 83.67 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 3.98 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.03 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.13 Other | | 0.05601 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 290410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290410 -389.65505 -389.65505 -112.78251 161.69006 -82.356768 -417.68081 -389.65505 0 290500 -389.65685 -389.65685 19.44952 22.476599 13.49363 22.378331 -389.65685 0 290600 -389.65687 -389.65687 -2.6741709 0.81801815 -1.4548454 -7.3856853 -389.65687 0 290700 -389.65687 -389.65687 1.019941 -0.43709925 1.0109016 2.4860207 -389.65687 0 290800 -389.65687 -389.65687 -0.045816615 0.037701088 -0.090607721 -0.084543211 -389.65687 0 290900 -389.65687 -389.65687 0.00062039835 0.00065847167 -0.00017329812 0.0013760215 -389.65687 0 291000 -389.65687 -389.65687 -1.0709256e-06 1.5222136e-06 1.2822929e-06 -6.0172832e-06 -389.65687 0 291065 -389.65687 -389.65687 -1.3389396e-06 -2.427169e-06 -3.1372281e-06 1.5475782e-06 -389.65687 0 Loop time of 0.499009 on 1 procs for 655 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655052214 -389.656871361 -389.656871361 Force two-norm initial, final = 0.567785 6.68045e-09 Force max component initial, final = 0.504217 3.7866e-09 Final line search alpha, max atom move = 1 3.7866e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41148 | 0.41148 | 0.41148 | 0.0 | 82.46 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 5.17 Comm | 0.015918 | 0.015918 | 0.015918 | 0.0 | 3.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.0451 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 291065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291065 -389.68546 -389.68546 -56.659381 172.72417 -63.694115 -279.0082 -389.68546 0 291100 -389.68608 -389.68608 20.827937 27.858614 8.4197258 26.205472 -389.68608 0 291200 -389.68614 -389.68614 -0.80411118 1.804638 -0.72239296 -3.4945785 -389.68614 0 291300 -389.68614 -389.68614 -0.20872094 0.60496256 -1.2691139 0.037988485 -389.68614 0 291400 -389.68614 -389.68614 0.85034214 0.59863253 0.56528045 1.3871134 -389.68614 0 291500 -389.68614 -389.68614 0.11015406 0.24391545 -0.16713553 0.25368224 -389.68614 0 291600 -389.68614 -389.68614 0.059373489 0.016449452 0.15835454 0.0033164743 -389.68614 0 291700 -389.68614 -389.68614 0.017848618 -0.033635736 0.027067748 0.060113842 -389.68614 0 291800 -389.68614 -389.68614 -9.0008737e-05 0.0013801595 -0.003288854 0.0016386683 -389.68614 0 291900 -389.68614 -389.68614 5.4692091e-06 -0.00018311941 0.00012953711 6.9989924e-05 -389.68614 0 292000 -389.68614 -389.68614 -1.8718962e-06 -3.1210329e-06 -6.5192594e-07 -1.8427298e-06 -389.68614 0 292100 -389.68614 -389.68614 2.6783304e-10 1.0852594e-08 -2.0489895e-08 1.0440801e-08 -389.68614 0 292101 -389.68614 -389.68614 -1.183219e-09 -1.3926586e-09 2.5024022e-09 -4.6594004e-09 -389.68614 0 Loop time of 0.788421 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.685464909 -389.686139376 -389.686139376 Force two-norm initial, final = 0.411544 1.46657e-11 Force max component initial, final = 0.336736 5.62386e-12 Final line search alpha, max atom move = 1 5.62386e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6663 | 0.6663 | 0.6663 | 0.0 | 84.51 Neigh | 0.023456 | 0.023456 | 0.023456 | 0.0 | 2.98 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 3.01 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.12 Other | | 0.07375 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 292101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292101 -389.69106 -389.69106 10.351447 154.64523 -42.949465 -80.641421 -389.69106 0 292200 -389.69109 -389.69109 0.87704659 1.0712152 1.9449375 -0.38501293 -389.69109 0 292300 -389.69109 -389.69109 0.099129117 0.13011882 -0.021523073 0.18879161 -389.69109 0 292400 -389.69109 -389.69109 0.1296669 0.3918704 -0.056055277 0.053185565 -389.69109 0 292500 -389.69109 -389.69109 0.0043480736 0.01424288 0.022499327 -0.023697985 -389.69109 0 292501 -389.69109 -389.69109 -0.0044877226 -0.0064004773 -0.0049143602 -0.0021483303 -389.69109 0 Loop time of 0.295944 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691059222 -389.691093323 -389.691093323 Force two-norm initial, final = 0.217102 1.80588e-05 Force max component initial, final = 0.186618 7.72296e-06 Final line search alpha, max atom move = 1 7.72296e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24849 | 0.24849 | 0.24849 | 0.0 | 83.96 Neigh | 0.011394 | 0.011394 | 0.011394 | 0.0 | 3.85 Comm | 0.0089655 | 0.0089655 | 0.0089655 | 0.0 | 3.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.12 Other | | 0.02667 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 292501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292501 -389.66714 -389.66714 75.575333 101.64877 -25.958408 151.03564 -389.66714 0 292600 -389.66775 -389.66775 0.7141716 -0.24850417 5.2407456 -2.8497266 -389.66775 0 292700 -389.66775 -389.66775 0.3263737 -0.3504919 0.88093541 0.4486776 -389.66775 0 292800 -389.66775 -389.66775 0.083129377 -0.0060620326 0.029779236 0.22567093 -389.66775 0 292900 -389.66775 -389.66775 0.038780431 0.050331611 0.024335926 0.041673756 -389.66775 0 292954 -389.66775 -389.66775 0.00025772213 0.0010339599 -0.00053316961 0.00027237609 -389.66775 0 Loop time of 0.35894 on 1 procs for 453 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.667142309 -389.667754963 -389.667754963 Force two-norm initial, final = 0.245871 2.27338e-06 Force max component initial, final = 0.182262 1.24784e-06 Final line search alpha, max atom move = 1 1.24784e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29922 | 0.29922 | 0.29922 | 0.0 | 83.36 Neigh | 0.014444 | 0.014444 | 0.014444 | 0.0 | 4.02 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.11 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.12 Other | | 0.03363 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 292954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292954 -389.6144 -389.6144 134.62392 23.555639 -16.095718 396.41185 -389.6144 0 293000 -389.61676 -389.61676 2.6096712 8.4676924 -3.5943932 2.9557144 -389.61676 0 293100 -389.61683 -389.61683 1.5611789 1.9463043 1.0978001 1.6394324 -389.61683 0 293200 -389.61683 -389.61683 1.3824332 1.0493979 2.7358836 0.36201813 -389.61683 0 293300 -389.61684 -389.61684 -0.14660037 0.73337496 -0.35702953 -0.81614652 -389.61684 0 293400 -389.61684 -389.61684 0.042962006 0.014793853 0.1153819 -0.0012897296 -389.61684 0 293500 -389.61684 -389.61684 -0.096068314 -0.093043456 -0.15954378 -0.0356177 -389.61684 0 293600 -389.61684 -389.61684 0.020333019 0.028677165 0.024306022 0.00801587 -389.61684 0 293700 -389.61684 -389.61684 0.001899157 0.004667933 -0.0087264742 0.0097560122 -389.61684 0 293800 -389.61684 -389.61684 6.8867963e-06 3.182479e-06 2.565119e-05 -8.1732798e-06 -389.61684 0 293900 -389.61684 -389.61684 -4.2739222e-08 -7.2504606e-09 -5.925469e-08 -6.1712515e-08 -389.61684 0 293960 -389.61684 -389.61684 -5.2263884e-11 3.022436e-09 -5.4411574e-09 2.2619297e-09 -389.61684 0 Loop time of 0.762738 on 1 procs for 1006 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 = -389.614403972 -389.616836237 -389.616836237 Force two-norm initial, final = 0.520324 1.03656e-11 Force max component initial, final = 0.478429 6.56831e-12 Final line search alpha, max atom move = 1 6.56831e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6426 | 0.6426 | 0.6426 | 0.0 | 84.25 Neigh | 0.023218 | 0.023218 | 0.023218 | 0.0 | 3.04 Comm | 0.023361 | 0.023361 | 0.023361 | 0.0 | 3.06 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.13 Other | | 0.07238 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 293960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293960 -389.53864 -389.53864 192.51986 -47.660292 -9.0428763 634.26275 -389.53864 0 294000 -389.5433 -389.5433 -127.20513 -132.4852 -79.919494 -169.2107 -389.5433 0 294100 -389.54357 -389.54357 2.3861294 2.3041832 2.7926603 2.0615449 -389.54357 0 294200 -389.54357 -389.54357 -0.39539733 -0.31816754 0.65419758 -1.522222 -389.54357 0 294300 -389.54357 -389.54357 0.1015408 0.028693123 0.11613069 0.15979858 -389.54357 0 294400 -389.54357 -389.54357 -0.004746128 -0.0055446727 -0.010840908 0.0021471962 -389.54357 0 294500 -389.54357 -389.54357 -8.4052157e-06 2.821152e-05 -7.1226545e-05 1.7799378e-05 -389.54357 0 294600 -389.54357 -389.54357 -4.5870824e-06 6.1649851e-06 -1.3377254e-05 -6.5489787e-06 -389.54357 0 294690 -389.54357 -389.54357 1.6483293e-08 3.6969661e-08 2.4595692e-09 1.0020647e-08 -389.54357 0 Loop time of 0.562544 on 1 procs for 730 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 = -389.538643475 -389.543573367 -389.543573367 Force two-norm initial, final = 0.817125 4.85508e-11 Force max component initial, final = 0.765669 4.46496e-11 Final line search alpha, max atom move = 1 4.46496e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45681 | 0.45681 | 0.45681 | 0.0 | 81.20 Neigh | 0.037653 | 0.037653 | 0.037653 | 0.0 | 6.69 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.17 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.04946 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 294690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294690 -389.44993 -389.44993 263.8281 -62.24113 13.15533 840.57011 -389.44993 0 294700 -389.45556 -389.45556 61.582792 146.27168 -1.0176562 39.494356 -389.45556 0 294800 -389.45727 -389.45727 21.596168 -10.510304 56.477953 18.820856 -389.45727 0 294900 -389.45734 -389.45734 -0.65763292 -0.45075074 1.3938228 -2.9159708 -389.45734 0 295000 -389.45734 -389.45734 0.69890725 -2.4384382 3.182938 1.3522219 -389.45734 0 295100 -389.45734 -389.45734 -0.046137279 0.014348175 -0.059467656 -0.093292357 -389.45734 0 295200 -389.45734 -389.45734 -0.0063504009 0.12192677 -0.0032697499 -0.13770823 -389.45734 0 295300 -389.45734 -389.45734 0.020333211 0.029877763 0.018869819 0.012252051 -389.45734 0 295400 -389.45734 -389.45734 -0.0040500618 -0.0013921391 -0.00021120096 -0.010546845 -389.45734 0 295487 -389.45734 -389.45734 5.7814092e-07 -4.2524181e-06 -1.3094622e-06 7.2963031e-06 -389.45734 0 Loop time of 0.642291 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 = -389.449925417 -389.457339952 -389.457339952 Force two-norm initial, final = 1.07053 2.15706e-08 Force max component initial, final = 1.01507 8.81036e-09 Final line search alpha, max atom move = 1 8.81036e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51189 | 0.51189 | 0.51189 | 0.0 | 79.70 Neigh | 0.051685 | 0.051685 | 0.051685 | 0.0 | 8.05 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 3.20 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Other | | 0.05722 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 142 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 : 295487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295487 -389.36053 -389.36053 323.52647 -24.196163 42.034603 952.74096 -389.36053 0 295500 -389.3673 -389.3673 -450.61533 -472.62882 -468.85034 -410.36684 -389.3673 0 295600 -389.36915 -389.36915 -7.7816652 -25.522056 -33.940226 36.117286 -389.36915 0 295700 -389.36924 -389.36924 -0.050279836 -2.2040045 1.1489056 0.90425941 -389.36924 0 295800 -389.36925 -389.36925 3.0818466 3.288637 4.0749027 1.8820001 -389.36925 0 295900 -389.36925 -389.36925 -0.7160702 -0.98417303 -0.24949228 -0.91454529 -389.36925 0 296000 -389.36925 -389.36925 -0.36360189 -0.31800312 -0.71487483 -0.057927717 -389.36925 0 296100 -389.36925 -389.36925 -0.0038790804 -0.00028094108 0.0053329211 -0.016689221 -389.36925 0 296200 -389.36925 -389.36925 -0.00020738933 0.0007045527 -0.0023963799 0.0010696592 -389.36925 0 296294 -389.36925 -389.36925 9.6982711e-08 -3.9591629e-07 5.8290076e-07 1.0396366e-07 -389.36925 0 Loop time of 0.660553 on 1 procs for 807 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 = -389.360525985 -389.369247788 -389.369247788 Force two-norm initial, final = 1.2047 1.73376e-09 Force max component initial, final = 1.15108 7.04615e-10 Final line search alpha, max atom move = 1 7.04615e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53154 | 0.53154 | 0.53154 | 0.0 | 80.47 Neigh | 0.047076 | 0.047076 | 0.047076 | 0.0 | 7.13 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.18 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.12 Other | | 0.05998 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 121 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 : 296294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296294 -389.27942 -389.27942 328.76281 7.1271851 49.200384 929.96086 -389.27942 0 296300 -389.28452 -389.28452 -8.0500379 1.1534988 21.458787 -46.7624 -389.28452 0 296400 -389.28748 -389.28748 -3.3463204 -4.4971985 -2.9295072 -2.6122555 -389.28748 0 296500 -389.28749 -389.28749 -0.86354898 -1.0469794 0.21405337 -1.757721 -389.28749 0 296600 -389.28749 -389.28749 -0.18060704 -0.20234732 -0.047240489 -0.2922333 -389.28749 0 296660 -389.28749 -389.28749 0.0088868759 0.000718652 -0.0099013105 0.035843286 -389.28749 0 Loop time of 0.318407 on 1 procs for 366 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 = -389.27941765 -389.287493212 -389.287493212 Force two-norm initial, final = 1.17484 8.13508e-05 Force max component initial, final = 1.1242 4.33301e-05 Final line search alpha, max atom move = 1 4.33301e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24415 | 0.24415 | 0.24415 | 0.0 | 76.68 Neigh | 0.03514 | 0.03514 | 0.03514 | 0.0 | 11.04 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 3.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.11 Other | | 0.02796 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 296660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296660 -389.20906 -389.20906 270.3221 -22.870715 18.101175 815.73583 -389.20906 0 296700 -389.21493 -389.21493 -6.7768166 -7.8212224 3.9431844 -16.452412 -389.21493 0 296800 -389.21525 -389.21525 -1.2582599 0.7301899 -1.3588552 -3.1461146 -389.21525 0 296900 -389.21525 -389.21525 -0.65184497 -0.73254426 -1.3951947 0.17220409 -389.21525 0 297000 -389.21525 -389.21525 -1.6005827 -1.2346771 -1.2229462 -2.3441247 -389.21525 0 297100 -389.21525 -389.21525 0.075004563 0.70458182 -0.21599242 -0.26357571 -389.21525 0 297200 -389.21525 -389.21525 0.04128776 -0.080478829 0.031687017 0.17265509 -389.21525 0 297243 -389.21525 -389.21525 0.015045648 -0.020161312 0.033444452 0.031853804 -389.21525 0 Loop time of 0.452655 on 1 procs for 583 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209058411 -389.215251891 -389.215251891 Force two-norm initial, final = 1.03073 7.76034e-05 Force max component initial, final = 0.986682 4.04713e-05 Final line search alpha, max atom move = 1 4.04713e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36762 | 0.36762 | 0.36762 | 0.0 | 81.21 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 6.50 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 3.14 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.04 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04073 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 297243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297243 -389.14765 -389.14765 175.02973 -102.42005 -31.867581 659.37683 -389.14765 0 297300 -389.15164 -389.15164 12.128354 11.096084 18.912394 6.3765827 -389.15164 0 297400 -389.15179 -389.15179 0.56995863 0.11798063 1.8252013 -0.23330605 -389.15179 0 297500 -389.15179 -389.15179 -1.2390659 -1.1008111 -0.037891126 -2.5784954 -389.15179 0 297600 -389.15179 -389.15179 7.0765188e-05 0.017195525 -0.067493893 0.050510664 -389.15179 0 297700 -389.15179 -389.15179 0.29212222 0.28291811 0.25821034 0.33523822 -389.15179 0 297800 -389.15179 -389.15179 0.026115702 -0.0086358437 0.012860824 0.074122127 -389.15179 0 297900 -389.15179 -389.15179 0.027913935 0.02141242 0.020018326 0.042311059 -389.15179 0 298000 -389.15179 -389.15179 -0.021971465 -0.035122492 -0.0080638042 -0.0227281 -389.15179 0 298100 -389.15179 -389.15179 -0.002971442 0.0017364423 -0.0093566737 -0.0012940947 -389.15179 0 298200 -389.15179 -389.15179 0.00032430855 5.8299383e-05 -0.00033464059 0.0012492669 -389.15179 0 298300 -389.15179 -389.15179 1.2033583e-06 1.1028687e-06 9.4463226e-07 1.562574e-06 -389.15179 0 298400 -389.15179 -389.15179 -3.9835888e-08 -3.4343722e-08 -3.9690367e-08 -4.5473573e-08 -389.15179 0 298419 -389.15179 -389.15179 3.1994702e-08 3.6371099e-08 -8.0012096e-10 6.0413127e-08 -389.15179 0 Loop time of 0.847285 on 1 procs for 1176 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147653102 -389.15179278 -389.15179278 Force two-norm initial, final = 0.844585 9.86516e-11 Force max component initial, final = 0.797929 7.31034e-11 Final line search alpha, max atom move = 1 7.31034e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70808 | 0.70808 | 0.70808 | 0.0 | 83.57 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 4.03 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 3.04 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.12 Other | | 0.07803 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 298419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298419 -389.09354 -389.09354 107.24362 -133.88996 -64.080879 519.70168 -389.09354 0 298500 -389.0962 -389.0962 9.3709291 -0.97667134 23.975697 5.1137619 -389.0962 0 298600 -389.09623 -389.09623 2.5131944 6.9355405 0.13911789 0.46492488 -389.09623 0 298700 -389.09623 -389.09623 -0.36855992 0.28251046 0.33252505 -1.7207153 -389.09623 0 298800 -389.09623 -389.09623 -0.20908671 0.0078221324 -0.46212703 -0.17295523 -389.09623 0 298900 -389.09623 -389.09623 -0.062194804 -0.18073395 0.051283915 -0.057134372 -389.09623 0 298959 -389.09623 -389.09623 0.0089216812 -0.012675894 -0.00802437 0.047465308 -389.09623 0 Loop time of 0.411386 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093543857 -389.096232359 -389.096232359 Force two-norm initial, final = 0.683674 6.14211e-05 Force max component initial, final = 0.629111 5.74538e-05 Final line search alpha, max atom move = 1 5.74538e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33261 | 0.33261 | 0.33261 | 0.0 | 80.85 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 6.60 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.25 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.14 Other | | 0.03761 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 298959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298959 -389.04831 -389.04831 91.298402 -74.356044 -67.238532 415.48978 -389.04831 0 299000 -389.05001 -389.05001 31.160717 2.2717772 26.605846 64.604528 -389.05001 0 299100 -389.05012 -389.05012 2.2179139 -0.75057829 -0.11502289 7.5193428 -389.05012 0 299200 -389.05012 -389.05012 0.053843357 0.28608864 -0.43345469 0.30889612 -389.05012 0 299300 -389.05012 -389.05012 -0.045308886 0.26339786 0.41366292 -0.81298744 -389.05012 0 299400 -389.05012 -389.05012 -0.3469611 -0.24888216 -0.085143116 -0.70685801 -389.05012 0 299488 -389.05012 -389.05012 -0.0098734578 -0.0043085974 -0.001132755 -0.024179021 -389.05012 0 Loop time of 0.454227 on 1 procs for 529 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048314104 -389.050117042 -389.050117042 Force two-norm initial, final = 0.542326 5.10939e-05 Force max component initial, final = 0.503079 2.9275e-05 Final line search alpha, max atom move = 1 2.9275e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 78.86 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 8.37 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.36 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.04208 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299488 -389.01517 -389.01517 97.755331 22.789779 -56.131014 326.60723 -389.01517 0 299500 -389.01609 -389.01609 5.9740798 24.601701 -18.599591 11.920129 -389.01609 0 299600 -389.01634 -389.01634 -0.70301026 -3.393285 2.0015712 -0.71731703 -389.01634 0 299700 -389.01634 -389.01634 -0.016914889 -0.00048373053 0.011853665 -0.0621146 -389.01634 0 299800 -389.01634 -389.01634 -0.0010545971 0.018996729 -0.021366731 -0.00079378937 -389.01634 0 299900 -389.01634 -389.01634 0.0012605718 -0.012097607 -0.0025223692 0.018401692 -389.01634 0 299945 -389.01634 -389.01634 -0.00010804077 0.00037023549 0.00049721595 -0.0011915737 -389.01634 0 Loop time of 0.343078 on 1 procs for 457 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015170934 -389.01633856 -389.01633856 Force two-norm initial, final = 0.422477 2.38982e-06 Force max component initial, final = 0.395541 1.44308e-06 Final line search alpha, max atom move = 1 1.44308e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27936 | 0.27936 | 0.27936 | 0.0 | 81.43 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 6.24 Comm | 0.010898 | 0.010898 | 0.010898 | 0.0 | 3.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.03094 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 299945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299945 -388.99567 -388.99567 92.454628 89.400631 -44.231506 232.19476 -388.99567 0 300000 -388.99627 -388.99627 0.3801027 20.581532 17.859004 -37.300227 -388.99627 0 300100 -388.99629 -388.99629 -0.50347899 0.41208042 0.3327115 -2.2552289 -388.99629 0 300200 -388.99629 -388.99629 -0.68488252 0.070232257 -0.8007393 -1.3241405 -388.99629 0 300300 -388.99629 -388.99629 0.22490489 0.28265966 0.056379498 0.33567549 -388.99629 0 300394 -388.99629 -388.99629 -9.7491533e-05 -4.2600233e-05 0.00023038506 -0.00048025943 -388.99629 0 Loop time of 0.356423 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99567015 -388.996287 -388.996287 Force two-norm initial, final = 0.319704 3.5515e-06 Force max component initial, final = 0.281258 1.07011e-06 Final line search alpha, max atom move = 1 1.07011e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29332 | 0.29332 | 0.29332 | 0.0 | 82.29 Neigh | 0.018467 | 0.018467 | 0.018467 | 0.0 | 5.18 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.11 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.13 Other | | 0.03302 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 45 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 : 300394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300394 -388.98751 -388.98751 55.610452 75.748744 -31.858021 122.94063 -388.98751 0 300400 -388.98763 -388.98763 20.286192 72.606506 -8.4218427 -3.3260861 -388.98763 0 300500 -388.98769 -388.98769 0.53448007 -0.96424125 2.3414794 0.22620202 -388.98769 0 300600 -388.9877 -388.9877 0.30352512 -0.78391462 0.70117541 0.99331458 -388.9877 0 300700 -388.9877 -388.9877 0.1902841 -0.12197668 -0.063250879 0.75607987 -388.9877 0 300800 -388.9877 -388.9877 0.02263311 -0.2905981 -0.056052862 0.41455029 -388.9877 0 300900 -388.9877 -388.9877 0.014517958 0.019956901 0.01144621 0.012150762 -388.9877 0 301000 -388.9877 -388.9877 0.0011355845 0.00029792533 -0.00028935209 0.0033981803 -388.9877 0 301100 -388.9877 -388.9877 -0.0037565607 -0.0051858956 -0.0060573648 -2.6421698e-05 -388.9877 0 301200 -388.9877 -388.9877 -3.5485936e-07 -2.3371769e-05 1.729533e-05 5.0118613e-06 -388.9877 0 301292 -388.9877 -388.9877 -1.3408666e-08 -3.4887769e-08 1.4673385e-08 -2.0011614e-08 -388.9877 0 Loop time of 0.702577 on 1 procs for 898 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987514776 -388.98769612 -388.98769612 Force two-norm initial, final = 0.185789 5.85589e-11 Force max component initial, final = 0.148944 4.22689e-11 Final line search alpha, max atom move = 1 4.22689e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59428 | 0.59428 | 0.59428 | 0.0 | 84.59 Neigh | 0.017087 | 0.017087 | 0.017087 | 0.0 | 2.43 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 3.05 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.12 Other | | 0.06871 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 301292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301292 -388.98684 -388.98684 3.7313423 14.416708 -14.892211 11.66953 -388.98684 0 301300 -388.98685 -388.98685 -3.820684 -3.9024889 -8.5385146 0.97895163 -388.98685 0 301400 -388.98685 -388.98685 -0.074368723 0.086888515 -0.12135459 -0.18864009 -388.98685 0 301500 -388.98685 -388.98685 -0.0044247712 0.0015983202 -0.014295358 -0.00057727537 -388.98685 0 301600 -388.98685 -388.98685 -0.0022363347 0.0020396202 -0.00771137 -0.0010372545 -388.98685 0 301700 -388.98685 -388.98685 0.00016562727 0.00013849102 0.00020282179 0.000155569 -388.98685 0 301800 -388.98685 -388.98685 -1.8026498e-08 -1.996664e-08 -1.7368134e-08 -1.674472e-08 -388.98685 0 301809 -388.98685 -388.98685 -6.6497181e-09 7.4576403e-09 -2.500995e-08 -2.3968446e-09 -388.98685 0 Loop time of 0.350147 on 1 procs for 517 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986844902 -388.986846854 -388.986846854 Force two-norm initial, final = 0.0292298 3.94315e-11 Force max component initial, final = 0.0180439 3.03034e-11 Final line search alpha, max atom move = 1 3.03034e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30325 | 0.30325 | 0.30325 | 0.0 | 86.61 Neigh | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 0.64 Comm | 0.010488 | 0.010488 | 0.010488 | 0.0 | 3.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.13 Other | | 0.03359 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301809 -388.99322 -388.99322 -46.727508 -45.285551 2.6256389 -97.522612 -388.99322 0 301900 -388.99334 -388.99334 -5.2377834 -6.8937796 -3.1306533 -5.6889173 -388.99334 0 302000 -388.99334 -388.99334 -0.0061739325 -1.5836289 0.17941287 1.3856943 -388.99334 0 302100 -388.99334 -388.99334 -0.90386489 -0.97047834 0.0032270764 -1.7443434 -388.99334 0 302200 -388.99334 -388.99334 -0.43417325 0.18980746 -0.78811306 -0.70421414 -388.99334 0 302300 -388.99334 -388.99334 -0.07024162 -0.078025132 -0.042723471 -0.089976256 -388.99334 0 302400 -388.99334 -388.99334 -0.082589955 -0.14240704 0.079889785 -0.18525261 -388.99334 0 302500 -388.99334 -388.99334 -0.018650268 -0.017235189 -0.027441008 -0.011274608 -388.99334 0 302600 -388.99334 -388.99334 0.00029736199 0.00035591845 0.00035511309 0.00018105444 -388.99334 0 302700 -388.99334 -388.99334 3.8139764e-08 3.1752342e-08 9.8994544e-08 -1.6327592e-08 -388.99334 0 302713 -388.99334 -388.99334 -2.1117351e-08 -1.8135304e-08 -2.1600152e-08 -2.3616597e-08 -388.99334 0 Loop time of 0.659139 on 1 procs for 904 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993220247 -388.99333807 -388.99333807 Force two-norm initial, final = 0.135781 5.94531e-11 Force max component initial, final = 0.118162 2.86142e-11 Final line search alpha, max atom move = 1 2.86142e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55527 | 0.55527 | 0.55527 | 0.0 | 84.24 Neigh | 0.019999 | 0.019999 | 0.019999 | 0.0 | 3.03 Comm | 0.020253 | 0.020253 | 0.020253 | 0.0 | 3.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.13 Other | | 0.06261 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 302713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302713 -389.01031 -389.01031 -88.426308 -72.612744 15.359527 -208.02571 -389.01031 0 302800 -389.01084 -389.01084 -0.56111318 -0.23993709 -0.5300605 -0.91334193 -389.01084 0 302900 -389.01085 -389.01085 0.44281864 0.78930856 0.5148687 0.024278642 -389.01085 0 303000 -389.01085 -389.01085 0.74482037 1.3724542 0.21495805 0.64704887 -389.01085 0 303100 -389.01085 -389.01085 -0.19806301 0.043177677 -0.065767881 -0.57159883 -389.01085 0 303200 -389.01085 -389.01085 -0.0036287427 -0.0088425358 0.0060647781 -0.0081084703 -389.01085 0 303300 -389.01085 -389.01085 -0.00031196405 -0.00066207195 0.00014935066 -0.00042317086 -389.01085 0 303365 -389.01085 -389.01085 6.0437376e-05 0.00031625006 -0.00052027656 0.00038533862 -389.01085 0 Loop time of 0.493023 on 1 procs for 652 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 = -389.010314525 -389.010847775 -389.010847775 Force two-norm initial, final = 0.2792 8.822e-07 Force max component initial, final = 0.25203 6.30207e-07 Final line search alpha, max atom move = 1 6.30207e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4125 | 0.4125 | 0.4125 | 0.0 | 83.67 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 3.60 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.0467 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 303365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303365 -389.04152 -389.04152 -100.43114 -27.522449 25.121839 -298.89281 -389.04152 0 303400 -389.04253 -389.04253 -2.3035409 -0.50238546 0.52724317 -6.9354804 -389.04253 0 303500 -389.04261 -389.04261 -0.59287002 3.3214244 -0.5799719 -4.5200625 -389.04261 0 303600 -389.04261 -389.04261 -0.29605003 -0.15104423 0.85036295 -1.5874688 -389.04261 0 303700 -389.04261 -389.04261 -0.22530373 -1.2278488 -0.38202786 0.93396547 -389.04261 0 303800 -389.04261 -389.04261 0.03615782 -0.12634092 0.037420596 0.19739379 -389.04261 0 303900 -389.04261 -389.04261 0.0024493225 0.015287667 -0.0090614997 0.0011218 -389.04261 0 304000 -389.04261 -389.04261 0.00017080592 -0.00071968827 0.0013381982 -0.00010609217 -389.04261 0 304100 -389.04261 -389.04261 -4.2779462e-08 1.5258431e-06 -4.07331e-07 -1.2468505e-06 -389.04261 0 304200 -389.04261 -389.04261 -3.6395103e-07 -2.7712545e-07 -1.5127473e-07 -6.6345292e-07 -389.04261 0 304271 -389.04261 -389.04261 1.0146064e-08 1.0361506e-08 9.9477815e-09 1.0128906e-08 -389.04261 0 Loop time of 0.685964 on 1 procs for 906 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 = -389.041516722 -389.042612427 -389.042612427 Force two-norm initial, final = 0.382601 2.76714e-11 Force max component initial, final = 0.362053 1.25486e-11 Final line search alpha, max atom move = 1 1.25486e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57234 | 0.57234 | 0.57234 | 0.0 | 83.44 Neigh | 0.025378 | 0.025378 | 0.025378 | 0.0 | 3.70 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 3.11 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.13 Other | | 0.06584 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 304271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304271 -389.08614 -389.08614 -81.376468 72.054772 36.247885 -352.43206 -389.08614 0 304300 -389.08752 -389.08752 -11.960148 -6.7666458 -35.21153 6.0977318 -389.08752 0 304400 -389.08773 -389.08773 -2.7528856 7.0043064 -2.1060646 -13.156899 -389.08773 0 304500 -389.08773 -389.08773 -1.5589835 -3.4706034 1.6146131 -2.8209602 -389.08773 0 304600 -389.08773 -389.08773 -1.5803456 -1.1812223 -2.1999903 -1.3598244 -389.08773 0 304700 -389.08774 -389.08774 0.0017492784 -0.031282634 -0.0046818771 0.041212346 -389.08774 0 304800 -389.08774 -389.08774 -0.0011345175 0.0034678084 -0.001273018 -0.0055983429 -389.08774 0 304900 -389.08774 -389.08774 0.00077418887 -8.1739356e-06 6.6085015e-05 0.0022646555 -389.08774 0 305000 -389.08774 -389.08774 -6.5926685e-07 1.0879643e-05 1.0374251e-05 -2.3231694e-05 -389.08774 0 305100 -389.08774 -389.08774 7.9189629e-08 2.8864913e-08 -8.542218e-10 2.0955819e-07 -389.08774 0 305194 -389.08774 -389.08774 7.1995521e-09 -4.2165345e-09 1.1629913e-08 1.4185278e-08 -389.08774 0 Loop time of 0.715083 on 1 procs for 923 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 = -389.086140706 -389.087735392 -389.087735392 Force two-norm initial, final = 0.460674 2.30028e-11 Force max component initial, final = 0.426808 1.71794e-11 Final line search alpha, max atom move = 1 1.71794e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5852 | 0.5852 | 0.5852 | 0.0 | 81.84 Neigh | 0.037396 | 0.037396 | 0.037396 | 0.0 | 5.23 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 3.26 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.12 Other | | 0.06818 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 305194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305194 -389.14036 -389.14036 -66.38106 156.85918 39.792884 -395.79525 -389.14036 0 305200 -389.1418 -389.1418 -99.094824 -59.594195 -209.1163 -28.57398 -389.1418 0 305300 -389.14249 -389.14249 -1.6017797 2.7238989 -4.5147232 -3.0145147 -389.14249 0 305400 -389.14249 -389.14249 0.17100109 -0.33800166 0.33123446 0.51977046 -389.14249 0 305500 -389.14249 -389.14249 0.064092262 0.087352339 0.054104543 0.050819904 -389.14249 0 305600 -389.14249 -389.14249 -0.0014579407 0.0093327854 -0.001454948 -0.01225166 -389.14249 0 305700 -389.14249 -389.14249 -1.5667066e-06 1.7046857e-06 -1.222368e-07 -6.2825686e-06 -389.14249 0 305800 -389.14249 -389.14249 -5.4818563e-08 -1.3678338e-08 -7.9646335e-08 -7.1131016e-08 -389.14249 0 305845 -389.14249 -389.14249 -1.7320934e-08 -5.4181934e-08 -1.4684574e-08 1.6903706e-08 -389.14249 0 Loop time of 0.481563 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140363783 -389.142493384 -389.142493384 Force two-norm initial, final = 0.544703 7.18063e-11 Force max component initial, final = 0.479219 6.55831e-11 Final line search alpha, max atom move = 1 6.55831e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39299 | 0.39299 | 0.39299 | 0.0 | 81.61 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 6.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.12 Other | | 0.04386 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 305845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305845 -389.20073 -389.20073 -101.46183 152.05905 21.110139 -477.55468 -389.20073 0 305900 -389.2037 -389.2037 11.999071 21.009423 50.720363 -35.732574 -389.2037 0 306000 -389.20379 -389.20379 -2.5753501 -2.9504966 -2.4425438 -2.3330097 -389.20379 0 306100 -389.20379 -389.20379 -0.29428403 -0.44008668 -0.26246908 -0.18029634 -389.20379 0 306200 -389.20379 -389.20379 0.071869412 0.048805944 0.059375512 0.10742678 -389.20379 0 306300 -389.20379 -389.20379 -0.038260207 0.029988175 0.037799623 -0.18256842 -389.20379 0 306400 -389.20379 -389.20379 0.005688484 0.0075489738 0.005304843 0.0042116353 -389.20379 0 306500 -389.20379 -389.20379 -2.2619847e-07 -5.7889297e-05 -5.274143e-06 6.2484844e-05 -389.20379 0 306600 -389.20379 -389.20379 6.8204919e-07 -5.203332e-06 8.200452e-06 -9.5097235e-07 -389.20379 0 306700 -389.20379 -389.20379 3.3247131e-09 8.9964722e-09 1.9809004e-09 -1.0032333e-09 -389.20379 0 306714 -389.20379 -389.20379 7.7142775e-10 3.5818066e-10 -2.3591687e-09 4.3152713e-09 -389.20379 0 Loop time of 0.679242 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20073275 -389.203791071 -389.203791071 Force two-norm initial, final = 0.639739 8.89115e-12 Force max component initial, final = 0.578094 5.22412e-12 Final line search alpha, max atom move = 1 5.22412e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.566 | 0.566 | 0.566 | 0.0 | 83.33 Neigh | 0.02709 | 0.02709 | 0.02709 | 0.0 | 3.99 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.08 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.0642 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306714 -389.26694 -389.26694 -197.30447 57.516021 -18.156472 -631.27297 -389.26694 0 306800 -389.27172 -389.27172 4.5866111 4.1165543 11.893543 -2.2502643 -389.27172 0 306900 -389.27176 -389.27176 -0.082936326 1.7837582 0.30597077 -2.3385379 -389.27176 0 307000 -389.27176 -389.27176 -0.021682411 0.88665983 -1.3279487 0.37624164 -389.27176 0 307100 -389.27176 -389.27176 0.14467508 -0.0083969787 0.33760592 0.10481629 -389.27176 0 307200 -389.27176 -389.27176 0.022470004 0.055908236 0.001617438 0.0098843378 -389.27176 0 307300 -389.27176 -389.27176 0.0019823668 0.0031766301 0.0035518895 -0.00078141922 -389.27176 0 307400 -389.27176 -389.27176 0.00098676377 -0.00031340963 0.0007279057 0.0025457952 -389.27176 0 307500 -389.27176 -389.27176 1.0249716e-05 1.0072133e-05 1.0786144e-05 9.8908693e-06 -389.27176 0 307502 -389.27176 -389.27176 9.4546863e-09 5.1510045e-07 -5.8265965e-07 9.5923256e-08 -389.27176 0 Loop time of 0.590249 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266935712 -389.271760885 -389.271760885 Force two-norm initial, final = 0.804655 1.4071e-09 Force max component initial, final = 0.763977 7.04877e-10 Final line search alpha, max atom move = 1 7.04877e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49098 | 0.49098 | 0.49098 | 0.0 | 83.18 Neigh | 0.024875 | 0.024875 | 0.024875 | 0.0 | 4.21 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 3.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05514 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 307502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307502 -389.34182 -389.34182 -304.77518 -33.717786 -49.920756 -830.68699 -389.34182 0 307600 -389.34913 -389.34913 1.8197001 3.8209588 1.5285845 0.10955704 -389.34913 0 307700 -389.34922 -389.34922 -2.4136519 -11.550893 -6.7896705 11.099608 -389.34922 0 307800 -389.34923 -389.34923 2.7096734 2.6617257 3.8265391 1.6407555 -389.34923 0 307900 -389.34924 -389.34924 -0.14138886 0.075120629 -0.29514953 -0.20413768 -389.34924 0 308000 -389.34924 -389.34924 -0.012726376 0.0089457284 -0.038840051 -0.0082848063 -389.34924 0 308100 -389.34924 -389.34924 -0.00092568786 -0.003056904 0.0014804722 -0.0012006318 -389.34924 0 308172 -389.34924 -389.34924 -2.9295835e-05 -5.4583956e-05 -1.7599116e-05 -1.5704433e-05 -389.34924 0 Loop time of 0.518177 on 1 procs for 670 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341821487 -389.349236552 -389.349236552 Force two-norm initial, final = 1.04635 1.74079e-07 Force max component initial, final = 1.0049 6.59906e-08 Final line search alpha, max atom move = 1 6.59906e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40629 | 0.40629 | 0.40629 | 0.0 | 78.41 Neigh | 0.048581 | 0.048581 | 0.048581 | 0.0 | 9.38 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 3.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.13 Other | | 0.04533 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 145 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 : 308172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308172 -389.4278 -389.4278 -359.78702 -47.87985 -48.558167 -982.92303 -389.4278 0 308200 -389.43603 -389.43603 -239.76507 -25.627732 -355.52079 -338.1467 -389.43603 0 308300 -389.4372 -389.4372 -20.794061 -41.203573 -19.520715 -1.6578937 -389.4372 0 308400 -389.43724 -389.43724 -1.1681913 -1.7725141 -2.2331197 0.50105997 -389.43724 0 308500 -389.43724 -389.43724 -3.1584684 -5.1374535 -3.1633804 -1.1745714 -389.43724 0 308600 -389.43725 -389.43725 0.31626143 0.65367826 -0.25021981 0.54532583 -389.43725 0 308700 -389.43725 -389.43725 0.034982026 0.028061499 0.042447697 0.034436882 -389.43725 0 308800 -389.43725 -389.43725 0.0059470324 0.011038032 0.0095262267 -0.0027231621 -389.43725 0 308900 -389.43725 -389.43725 0.0011842686 0.0031770456 0.0025455089 -0.0021697487 -389.43725 0 309000 -389.43725 -389.43725 2.9085881e-07 -6.673317e-07 -4.752247e-07 2.0151328e-06 -389.43725 0 309100 -389.43725 -389.43725 1.2634692e-07 5.9811613e-08 2.2367592e-07 9.5553236e-08 -389.43725 0 309169 -389.43725 -389.43725 -5.8101571e-09 5.1845906e-09 -1.5024737e-08 -7.5903244e-09 -389.43725 0 Loop time of 0.743975 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427800311 -389.437245632 -389.437245632 Force two-norm initial, final = 1.23077 3.04496e-11 Force max component initial, final = 1.18836 1.81532e-11 Final line search alpha, max atom move = 1 1.81532e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60105 | 0.60105 | 0.60105 | 0.0 | 80.79 Neigh | 0.050488 | 0.050488 | 0.050488 | 0.0 | 6.79 Comm | 0.0241 | 0.0241 | 0.0241 | 0.0 | 3.24 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.03 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.12 Other | | 0.06722 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 129 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 : 309169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309169 -389.52101 -389.52101 -344.89715 -14.816116 -21.434463 -998.44086 -389.52101 0 309200 -389.52907 -389.52907 98.742401 132.13137 74.536955 89.558881 -389.52907 0 309300 -389.53014 -389.53014 -2.1225587 4.8425691 -3.4317791 -7.7784661 -389.53014 0 309400 -389.53016 -389.53016 1.4659909 -0.79922568 -1.5761161 6.7733146 -389.53016 0 309500 -389.53016 -389.53016 -1.3111286 -2.3096098 -1.324923 -0.29885298 -389.53016 0 309600 -389.53016 -389.53016 0.39796146 0.52140626 0.45897868 0.21349945 -389.53016 0 309700 -389.53016 -389.53016 -0.035764683 0.0036272991 -0.015614605 -0.095306744 -389.53016 0 309800 -389.53016 -389.53016 -0.058148643 -0.1682075 0.17399854 -0.18023697 -389.53016 0 309900 -389.53016 -389.53016 0.00050784285 -4.0569739e-05 -0.00070688986 0.0022709881 -389.53016 0 310000 -389.53016 -389.53016 6.5151725e-05 7.1483808e-05 9.296564e-05 3.1005726e-05 -389.53016 0 310100 -389.53016 -389.53016 6.9435058e-08 7.2206252e-08 7.2530491e-08 6.356843e-08 -389.53016 0 310178 -389.53016 -389.53016 1.6271839e-08 7.5881473e-09 2.362642e-08 1.760095e-08 -389.53016 0 Loop time of 0.728059 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521009161 -389.530163796 -389.530163796 Force two-norm initial, final = 1.24655 4.02699e-11 Force max component initial, final = 1.2063 2.85287e-11 Final line search alpha, max atom move = 1 2.85287e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60048 | 0.60048 | 0.60048 | 0.0 | 82.48 Neigh | 0.036889 | 0.036889 | 0.036889 | 0.0 | 5.07 Comm | 0.022988 | 0.022988 | 0.022988 | 0.0 | 3.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.13 Other | | 0.0666 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 310178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310178 -389.6096 -389.6096 -294.0593 -10.913564 7.9418677 -879.20622 -389.6096 0 310200 -389.61574 -389.61574 20.729925 13.804616 48.799792 -0.41463412 -389.61574 0 310300 -389.61649 -389.61649 25.049007 -7.9772492 37.48036 45.643909 -389.61649 0 310400 -389.61655 -389.61655 -3.3742286 -8.3715322 0.86582601 -2.6169797 -389.61655 0 310500 -389.61656 -389.61656 0.17112434 0.74880524 0.37602614 -0.61145835 -389.61656 0 310600 -389.61656 -389.61656 0.17324319 0.33554106 0.098999333 0.08518918 -389.61656 0 310700 -389.61656 -389.61656 0.0028128119 0.00074253005 0.0052617467 0.002434159 -389.61656 0 310800 -389.61656 -389.61656 0.00015102439 0.00020533627 4.9942469e-05 0.00019779444 -389.61656 0 310900 -389.61656 -389.61656 -2.3651771e-07 -1.9319865e-07 -2.9451572e-07 -2.2183875e-07 -389.61656 0 311000 -389.61656 -389.61656 2.9396754e-09 -1.8301203e-07 9.4843643e-08 9.6987408e-08 -389.61656 0 311026 -389.61656 -389.61656 2.7516396e-09 3.0292762e-09 -1.9630681e-10 5.4219494e-09 -389.61656 0 Loop time of 0.671437 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 = -389.609603389 -389.616556345 -389.616556345 Force two-norm initial, final = 1.0997 2.58643e-11 Force max component initial, final = 1.06161 6.7273e-12 Final line search alpha, max atom move = 1 6.7273e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53824 | 0.53824 | 0.53824 | 0.0 | 80.16 Neigh | 0.047931 | 0.047931 | 0.047931 | 0.0 | 7.14 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 3.27 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.13 Other | | 0.06228 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311026 -389.68031 -389.68031 -247.79724 -73.322484 19.944659 -690.01389 -389.68031 0 311100 -389.68445 -389.68445 -16.331201 -33.497374 16.475264 -31.971492 -389.68445 0 311200 -389.68452 -389.68452 -0.73431253 -2.2915498 -1.1867247 1.2753369 -389.68452 0 311300 -389.68453 -389.68453 0.37262795 -1.3061739 1.5893292 0.83472847 -389.68453 0 311400 -389.68453 -389.68453 -0.97150164 -1.5753496 -0.43487159 -0.90428372 -389.68453 0 311500 -389.68453 -389.68453 0.10965878 0.094764552 -0.20709871 0.44131051 -389.68453 0 311600 -389.68453 -389.68453 0.062318289 0.11072598 0.03081516 0.045413728 -389.68453 0 311700 -389.68453 -389.68453 -0.0020569265 -0.036217646 0.049511138 -0.019464271 -389.68453 0 311766 -389.68453 -389.68453 7.0718216e-05 0.00019222416 0.00022958917 -0.00020965868 -389.68453 0 Loop time of 0.554156 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.680308115 -389.684528415 -389.684528415 Force two-norm initial, final = 0.869469 4.56105e-06 Force max component initial, final = 0.832774 1.02487e-06 Final line search alpha, max atom move = 1 1.02487e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44477 | 0.44477 | 0.44477 | 0.0 | 80.26 Neigh | 0.040098 | 0.040098 | 0.040098 | 0.0 | 7.24 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 3.28 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05028 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 116 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 : 311766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311766 -389.7232 -389.7232 -197.45996 -162.98287 29.88109 -459.2781 -389.7232 0 311800 -389.72485 -389.72485 -8.3622301 -12.954067 -17.816876 5.6842522 -389.72485 0 311900 -389.72494 -389.72494 2.186774 4.4237742 2.6343704 -0.49782245 -389.72494 0 312000 -389.72494 -389.72494 0.011426273 1.790611 -1.7963006 0.03996847 -389.72494 0 312100 -389.72494 -389.72494 0.30660684 -0.7621465 0.26176522 1.4202018 -389.72494 0 312200 -389.72494 -389.72494 -0.033339857 0.031250463 -0.01612879 -0.11514124 -389.72494 0 312300 -389.72494 -389.72494 -0.00018437143 -0.0020021639 0.0016218447 -0.00017279505 -389.72494 0 312400 -389.72494 -389.72494 -2.3091571e-05 2.7164512e-05 -7.2168807e-05 -2.4270418e-05 -389.72494 0 312500 -389.72494 -389.72494 -1.0296511e-07 -1.1202907e-07 -1.0262089e-07 -9.4245379e-08 -389.72494 0 312598 -389.72494 -389.72494 2.9176458e-08 3.5589363e-08 4.8120229e-08 3.8197819e-09 -389.72494 0 Loop time of 0.614639 on 1 procs for 832 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.723201825 -389.724939383 -389.724939383 Force two-norm initial, final = 0.608141 7.66905e-11 Force max component initial, final = 0.554104 5.80389e-11 Final line search alpha, max atom move = 1 5.80389e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51567 | 0.51567 | 0.51567 | 0.0 | 83.90 Neigh | 0.020552 | 0.020552 | 0.020552 | 0.0 | 3.34 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 3.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.0584 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 312598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312598 -389.73247 -389.73247 -126.04685 -235.14318 53.486458 -196.48383 -389.73247 0 312600 -389.7325 -389.7325 -16.549729 -14.579683 -30.289747 -4.7797586 -389.7325 0 312700 -389.73271 -389.73271 -7.913886 -3.9608223 -8.2872986 -11.493537 -389.73271 0 312800 -389.73271 -389.73271 0.23941759 3.0745152 2.7345065 -5.0907689 -389.73271 0 312900 -389.73271 -389.73271 0.57312559 -0.083749552 0.49065229 1.312474 -389.73271 0 313000 -389.73271 -389.73271 -0.15684627 -0.010081434 0.26026549 -0.72072285 -389.73271 0 313100 -389.73271 -389.73271 -0.0045562571 0.015790352 -0.0071725171 -0.022286606 -389.73271 0 313200 -389.73271 -389.73271 -0.0023758732 -0.0034055634 -0.00289335 -0.00082870611 -389.73271 0 313300 -389.73271 -389.73271 -0.00040651034 -0.00088146847 -4.618033e-06 -0.00033344452 -389.73271 0 313337 -389.73271 -389.73271 -0.00020986006 -0.00014669286 -0.00028034514 -0.00020254219 -389.73271 0 Loop time of 0.516928 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.732470192 -389.732711765 -389.732711765 Force two-norm initial, final = 0.378414 4.55313e-07 Force max component initial, final = 0.28362 3.38069e-07 Final line search alpha, max atom move = 1 3.38069e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43924 | 0.43924 | 0.43924 | 0.0 | 84.97 Neigh | 0.011798 | 0.011798 | 0.011798 | 0.0 | 2.28 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.05 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.13 Other | | 0.04927 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313337 -389.70816 -389.70816 -33.189655 -270.58253 85.806424 85.207138 -389.70816 0 313400 -389.70837 -389.70837 -0.27467309 -0.69416591 -0.59440539 0.46455204 -389.70837 0 313500 -389.70837 -389.70837 -0.013204767 0.15363076 -0.1508075 -0.042437558 -389.70837 0 313600 -389.70837 -389.70837 0.0037750587 -0.00029462755 -0.047213072 0.058832876 -389.70837 0 313700 -389.70837 -389.70837 0.0011887179 0.0011494199 0.0010884882 0.0013282455 -389.70837 0 313800 -389.70837 -389.70837 -1.2873944e-06 -2.7635231e-07 -2.3555863e-06 -1.2302445e-06 -389.70837 0 313859 -389.70837 -389.70837 -1.4006288e-08 -3.0925681e-07 1.3803741e-08 2.534342e-07 -389.70837 0 Loop time of 0.349718 on 1 procs for 522 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 = -389.708163403 -389.70836914 -389.70836914 Force two-norm initial, final = 0.362257 4.84957e-10 Force max component initial, final = 0.326319 3.7302e-10 Final line search alpha, max atom move = 1 3.7302e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30125 | 0.30125 | 0.30125 | 0.0 | 86.14 Neigh | 0.0043614 | 0.0043614 | 0.0043614 | 0.0 | 1.25 Comm | 0.010372 | 0.010372 | 0.010372 | 0.0 | 2.97 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.03319 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313859 -389.65719 -389.65719 70.085327 -261.37872 114.85531 356.7794 -389.65719 0 313900 -389.65854 -389.65854 0.81805981 -5.7414514 10.26895 -2.0733194 -389.65854 0 314000 -389.65858 -389.65858 -3.3422145 -0.90835264 -5.7996453 -3.3186455 -389.65858 0 314100 -389.65858 -389.65858 1.386803 0.52671792 2.3371363 1.2965549 -389.65858 0 314200 -389.65858 -389.65858 0.71493311 -0.16430891 0.58947739 1.7196308 -389.65858 0 314300 -389.65858 -389.65858 -0.0039000214 0.02910192 -0.092245757 0.051443773 -389.65858 0 314400 -389.65858 -389.65858 -0.088305139 -0.026732095 -0.006550261 -0.23163306 -389.65858 0 314500 -389.65858 -389.65858 0.0013424012 -0.0012999419 -0.010834189 0.016161334 -389.65858 0 314600 -389.65858 -389.65858 -0.0056673677 -0.0049719722 -0.0068788113 -0.0051513196 -389.65858 0 314700 -389.65858 -389.65858 -7.9109419e-07 -2.1795586e-06 -2.8909053e-07 9.5366591e-08 -389.65858 0 314800 -389.65858 -389.65858 1.1559888e-08 7.1096983e-09 1.8486402e-08 9.0835637e-09 -389.65858 0 314866 -389.65858 -389.65858 6.2002064e-09 4.7115779e-09 4.991887e-09 8.8971542e-09 -389.65858 0 Loop time of 0.731898 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657192444 -389.658584524 -389.658584524 Force two-norm initial, final = 0.57134 1.42658e-11 Force max component initial, final = 0.430263 1.07287e-11 Final line search alpha, max atom move = 1 1.07287e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62119 | 0.62119 | 0.62119 | 0.0 | 84.87 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.24 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 3.06 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.05 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.12 Other | | 0.07062 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314866 -389.60523 -389.60523 231.22419 60.329358 68.594843 564.74838 -389.60523 0 314900 -389.60758 -389.60758 -9.9169244 -0.68822899 -45.269769 16.207224 -389.60758 0 315000 -389.6078 -389.6078 0.40500816 0.19580637 0.69627608 0.32294204 -389.6078 0 315100 -389.6078 -389.6078 0.054527714 0.19165055 0.011151419 -0.03921883 -389.6078 0 315200 -389.6078 -389.6078 0.10379041 0.068624433 0.077700914 0.16504588 -389.6078 0 315300 -389.6078 -389.6078 -0.010390362 0.06623165 0.0093637811 -0.10676652 -389.6078 0 315334 -389.6078 -389.6078 0.00032500678 0.00080012776 0.0021223481 -0.0019474556 -389.6078 0 Loop time of 0.362835 on 1 procs for 468 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 = -389.605230298 -389.607800173 -389.607800173 Force two-norm initial, final = 0.716601 3.78025e-06 Force max component initial, final = 0.681149 2.56053e-06 Final line search alpha, max atom move = 1 2.56053e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29794 | 0.29794 | 0.29794 | 0.0 | 82.11 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 5.11 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 3.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.13 Other | | 0.03435 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 315334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315334 -389.53389 -389.53389 188.52932 -185.28604 101.49667 649.37734 -389.53389 0 315400 -389.53755 -389.53755 16.368229 37.428452 18.216004 -6.5397684 -389.53755 0 315500 -389.53761 -389.53761 -2.3055247 6.045986 -13.23341 0.27084956 -389.53761 0 315600 -389.53761 -389.53761 -0.26005344 -0.014062539 -1.9915557 1.2254579 -389.53761 0 315700 -389.53761 -389.53761 -0.4990516 -0.67140857 -0.34300881 -0.48273741 -389.53761 0 315800 -389.53761 -389.53761 -0.04662069 -0.023263257 -0.05150115 -0.065097664 -389.53761 0 315900 -389.53761 -389.53761 0.0040938622 0.0034968426 0.0055047672 0.0032799769 -389.53761 0 316000 -389.53761 -389.53761 -6.547913e-05 -5.2065636e-05 -0.00014319951 -1.1722473e-06 -389.53761 0 316100 -389.53761 -389.53761 2.8046979e-05 1.1429912e-05 4.1986803e-06 6.8512345e-05 -389.53761 0 316200 -389.53761 -389.53761 -1.1880092e-08 -6.5312074e-09 -1.867791e-08 -1.0431157e-08 -389.53761 0 316215 -389.53761 -389.53761 3.7761151e-08 9.3173519e-08 3.4122726e-09 1.6697662e-08 -389.53761 0 Loop time of 0.66138 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 = -389.53388702 -389.537613438 -389.537613438 Force two-norm initial, final = 0.857208 1.18486e-10 Force max component initial, final = 0.783468 1.12464e-10 Final line search alpha, max atom move = 1 1.12464e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54643 | 0.54643 | 0.54643 | 0.0 | 82.62 Neigh | 0.031284 | 0.031284 | 0.031284 | 0.0 | 4.73 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 3.16 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.13 Other | | 0.06178 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 316215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316215 -389.4634 -389.4634 246.0377 -108.20046 110.70304 735.61051 -389.4634 0 316300 -389.46788 -389.46788 -6.0061964 -7.8960757 1.2480334 -11.370547 -389.46788 0 316400 -389.46792 -389.46792 -0.80477674 -4.5777436 6.6692175 -4.5058041 -389.46792 0 316500 -389.46792 -389.46792 0.24191084 0.19350123 0.90920773 -0.37697644 -389.46792 0 316600 -389.46792 -389.46792 0.047273973 0.085722848 -0.17818642 0.23428549 -389.46792 0 316700 -389.46792 -389.46792 0.01487904 0.016776264 0.018486208 0.0093746468 -389.46792 0 316800 -389.46792 -389.46792 0.0014515683 -0.00088062292 -0.0007291337 0.0059644616 -389.46792 0 316841 -389.46792 -389.46792 -0.0015578103 -0.00099260421 -0.0018101295 -0.0018706971 -389.46792 0 Loop time of 0.479355 on 1 procs for 626 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463402629 -389.467920112 -389.467920112 Force two-norm initial, final = 0.942266 4.91913e-06 Force max component initial, final = 0.887782 2.25762e-06 Final line search alpha, max atom move = 1 2.25762e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38182 | 0.38182 | 0.38182 | 0.0 | 79.65 Neigh | 0.037633 | 0.037633 | 0.037633 | 0.0 | 7.85 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 3.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04331 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 316841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316841 -389.40236 -389.40236 269.53146 -30.837817 109.65335 729.77883 -389.40236 0 316900 -389.40661 -389.40661 -100.28948 -132.85664 -82.796819 -85.214989 -389.40661 0 317000 -389.40674 -389.40674 0.21378956 1.0238039 1.150354 -1.5327892 -389.40674 0 317100 -389.40674 -389.40674 0.12108928 1.2648834 0.75724749 -1.658863 -389.40674 0 317200 -389.40674 -389.40674 -0.013552076 -0.0086713642 -0.020787351 -0.011197512 -389.40674 0 317300 -389.40674 -389.40674 0.0010500839 2.6115488e-05 0.00061368853 0.0025104476 -389.40674 0 317370 -389.40674 -389.40674 2.3596713e-05 4.2966341e-05 1.4989609e-05 1.283419e-05 -389.40674 0 Loop time of 0.396534 on 1 procs for 529 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 = -389.402363312 -389.406744737 -389.406744737 Force two-norm initial, final = 0.924683 5.8022e-08 Force max component initial, final = 0.881096 5.18992e-08 Final line search alpha, max atom move = 1 5.18992e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31506 | 0.31506 | 0.31506 | 0.0 | 79.45 Neigh | 0.032296 | 0.032296 | 0.032296 | 0.0 | 8.14 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.03558 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 317370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317370 -389.35511 -389.35511 254.67773 8.6313119 92.717505 662.68437 -389.35511 0 317400 -389.35826 -389.35826 -55.581498 -58.184427 -24.513437 -84.04663 -389.35826 0 317500 -389.35866 -389.35866 -1.9037463 6.5136473 -0.16437646 -12.06051 -389.35866 0 317600 -389.35867 -389.35867 2.7528524 6.1734923 0.78369214 1.3013727 -389.35867 0 317700 -389.35867 -389.35867 0.56786724 0.70418086 0.84076814 0.15865271 -389.35867 0 317800 -389.35867 -389.35867 0.010341546 0.014290399 0.039820954 -0.023086714 -389.35867 0 317883 -389.35867 -389.35867 0.027037076 0.022659348 0.012266225 0.046185656 -389.35867 0 Loop time of 0.4302 on 1 procs for 513 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 = -389.35510748 -389.35866996 -389.35866996 Force two-norm initial, final = 0.836016 6.3939e-05 Force max component initial, final = 0.800443 5.57882e-05 Final line search alpha, max atom move = 1 5.57882e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33655 | 0.33655 | 0.33655 | 0.0 | 78.23 Neigh | 0.038825 | 0.038825 | 0.038825 | 0.0 | 9.02 Comm | 0.015381 | 0.015381 | 0.015381 | 0.0 | 3.58 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.03886 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 317883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317883 -389.32207 -389.32207 201.30781 -7.0400602 61.428246 549.53525 -389.32207 0 317900 -389.32403 -389.32403 -46.507328 -9.3089535 -147.12816 16.915124 -389.32403 0 318000 -389.32446 -389.32446 2.3060349 5.6702469 5.8377298 -4.5898719 -389.32446 0 318100 -389.32446 -389.32446 -1.0616328 -1.1131567 -0.99635677 -1.0753848 -389.32446 0 318200 -389.32446 -389.32446 -0.17190277 -0.14487734 -0.27593187 -0.09489911 -389.32446 0 318300 -389.32446 -389.32446 0.16389525 0.42921565 -0.042566037 0.10503612 -389.32446 0 318400 -389.32446 -389.32446 -0.029477276 -0.051236542 -0.031035633 -0.0061596545 -389.32446 0 318500 -389.32446 -389.32446 -0.00076593198 -0.0009829016 -0.0070440505 0.0057291561 -389.32446 0 318600 -389.32446 -389.32446 -0.00018799753 -0.00019551616 -0.00019244278 -0.00017603364 -389.32446 0 318700 -389.32446 -389.32446 -3.4312398e-09 -6.4718904e-09 -8.3891607e-09 4.5673318e-09 -389.32446 0 318706 -389.32446 -389.32446 -1.2638589e-08 -1.789585e-08 -2.942617e-08 9.4062517e-09 -389.32446 0 Loop time of 0.597396 on 1 procs for 823 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 = -389.322071672 -389.324461478 -389.324461478 Force two-norm initial, final = 0.689137 6.47218e-11 Force max component initial, final = 0.664054 3.55707e-11 Final line search alpha, max atom move = 1 3.55707e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49336 | 0.49336 | 0.49336 | 0.0 | 82.59 Neigh | 0.02926 | 0.02926 | 0.02926 | 0.0 | 4.90 Comm | 0.018611 | 0.018611 | 0.018611 | 0.0 | 3.12 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.13 Other | | 0.05523 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 318706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318706 -389.30169 -389.30169 157.18939 8.8800889 35.381994 427.30609 -389.30169 0 318800 -389.30305 -389.30305 -9.656469 -12.529342 -11.52805 -4.9120145 -389.30305 0 318900 -389.30308 -389.30308 0.28816982 0.70569435 1.5862172 -1.4274021 -389.30308 0 319000 -389.30308 -389.30308 -0.60206988 -0.3494847 -0.63008152 -0.82664342 -389.30308 0 319100 -389.30308 -389.30308 -0.11944941 0.033235043 0.21336128 -0.60494456 -389.30308 0 319200 -389.30308 -389.30308 0.0080257872 0.0025557328 -0.001682748 0.023204377 -389.30308 0 319300 -389.30308 -389.30308 -0.0094947257 -0.0047379741 -0.0065013446 -0.017244859 -389.30308 0 319400 -389.30308 -389.30308 0.004847919 0.0046488565 0.0033246055 0.006570295 -389.30308 0 319500 -389.30308 -389.30308 -7.8717794e-10 2.1141518e-07 2.4272611e-08 -2.3804933e-07 -389.30308 0 319595 -389.30308 -389.30308 -7.4967287e-09 6.6811185e-09 -3.4822321e-08 5.6510161e-09 -389.30308 0 Loop time of 0.655213 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301688002 -389.303080152 -389.303080152 Force two-norm initial, final = 0.532937 5.02162e-11 Force max component initial, final = 0.516534 4.21056e-11 Final line search alpha, max atom move = 1 4.21056e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53863 | 0.53863 | 0.53863 | 0.0 | 82.21 Neigh | 0.035269 | 0.035269 | 0.035269 | 0.0 | 5.38 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.13 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.12 Other | | 0.05986 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 319595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319595 -389.29241 -389.29241 128.62251 62.004995 21.492757 302.36978 -389.29241 0 319600 -389.29273 -389.29273 -206.32341 -181.59053 -226.53782 -210.84189 -389.29273 0 319700 -389.29307 -389.29307 0.79356821 1.9533694 1.0561024 -0.62876711 -389.29307 0 319800 -389.29307 -389.29307 -0.0036791859 -0.26598481 1.0664395 -0.81149227 -389.29307 0 319900 -389.29307 -389.29307 0.012145866 0.012489875 0.0066488723 0.017298851 -389.29307 0 320000 -389.29307 -389.29307 -3.7035882e-05 9.6621956e-05 0.00016495622 -0.00037268582 -389.29307 0 320100 -389.29307 -389.29307 -3.3188504e-07 -6.8024102e-07 -5.6651088e-07 2.5109679e-07 -389.29307 0 320200 -389.29307 -389.29307 -4.524403e-07 -4.7917298e-07 -4.1136875e-07 -4.6677917e-07 -389.29307 0 320287 -389.29307 -389.29307 5.093313e-09 8.4069709e-11 6.3125707e-09 8.8832985e-09 -389.29307 0 Loop time of 0.509576 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 = -389.292410447 -389.293069588 -389.293069588 Force two-norm initial, final = 0.382915 1.34527e-11 Force max component initial, final = 0.36561 1.07414e-11 Final line search alpha, max atom move = 1 1.07414e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42415 | 0.42415 | 0.42415 | 0.0 | 83.24 Neigh | 0.021036 | 0.021036 | 0.021036 | 0.0 | 4.13 Comm | 0.01589 | 0.01589 | 0.01589 | 0.0 | 3.12 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.12 Other | | 0.04775 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 320287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320287 -389.29144 -389.29144 71.644439 51.156424 8.9980645 154.77883 -389.29144 0 320300 -389.29154 -389.29154 -4.1389929 -7.5512982 14.905465 -19.771146 -389.29154 0 320400 -389.29158 -389.29158 -0.50552992 -0.076194751 -1.3592883 -0.081106722 -389.29158 0 320500 -389.29158 -389.29158 0.019398761 -0.038423483 0.076273616 0.020346149 -389.29158 0 320600 -389.29158 -389.29158 0.0073404768 0.030826244 -0.010212723 0.0014079095 -389.29158 0 320700 -389.29158 -389.29158 -3.8452677e-05 -8.7337404e-05 1.7287131e-05 -4.5307758e-05 -389.29158 0 320800 -389.29158 -389.29158 1.5557676e-08 1.7306662e-07 9.5504339e-07 -1.081437e-06 -389.29158 0 320900 -389.29158 -389.29158 -1.7911329e-09 -2.0469488e-10 -5.9527095e-09 7.8400565e-10 -389.29158 0 320922 -389.29158 -389.29158 -2.091952e-09 1.3308889e-09 2.0662389e-10 -7.8133687e-09 -389.29158 0 Loop time of 0.463718 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 = -389.291436062 -389.291583618 -389.291583618 Force two-norm initial, final = 0.200562 1.23319e-11 Force max component initial, final = 0.187189 9.44963e-12 Final line search alpha, max atom move = 1 9.44963e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39921 | 0.39921 | 0.39921 | 0.0 | 86.09 Neigh | 0.0059409 | 0.0059409 | 0.0059409 | 0.0 | 1.28 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.0443 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 320922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320922 -389.29632 -389.29632 -5.2164174 -7.4326242 -5.770873 -2.4457551 -389.29632 0 321000 -389.29633 -389.29633 0.1188836 0.4732966 0.1909553 -0.3076011 -389.29633 0 321100 -389.29633 -389.29633 -0.0018650538 -0.004907805 -0.004045918 0.0033585614 -389.29633 0 321200 -389.29633 -389.29633 -8.0656409e-05 0.00032522528 -0.00023095142 -0.00033624309 -389.29633 0 321300 -389.29633 -389.29633 -2.3538658e-07 -3.9080532e-07 1.1386436e-07 -4.2921878e-07 -389.29633 0 321373 -389.29633 -389.29633 3.2609518e-08 1.6087502e-08 2.4656394e-08 5.7084657e-08 -389.29633 0 Loop time of 0.338347 on 1 procs for 451 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 = -389.296322541 -389.296332008 -389.296332008 Force two-norm initial, final = 0.0186078 9.58812e-11 Force max component initial, final = 0.00898999 6.90451e-11 Final line search alpha, max atom move = 1 6.90451e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29369 | 0.29369 | 0.29369 | 0.0 | 86.80 Neigh | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.37 Comm | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 2.93 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.13 Other | | 0.03297 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321373 -389.30806 -389.30806 -64.221446 -31.072536 -17.336544 -144.25526 -389.30806 0 321400 -389.30829 -389.30829 -4.7406105 3.9992456 -8.4540213 -9.7670558 -389.30829 0 321500 -389.30831 -389.30831 0.39069243 0.087154193 0.67790461 0.40701849 -389.30831 0 321600 -389.30831 -389.30831 -0.16406645 -0.47107382 -0.085032851 0.063907324 -389.30831 0 321700 -389.30831 -389.30831 0.071002028 -0.049572836 0.11778763 0.14479128 -389.30831 0 321800 -389.30831 -389.30831 -0.0016997341 -0.067831415 0.049840274 0.012891939 -389.30831 0 321878 -389.30831 -389.30831 -0.00019990337 -0.0010754535 0.0030510059 -0.0025752625 -389.30831 0 Loop time of 0.363175 on 1 procs for 505 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 = -389.308055239 -389.308310056 -389.308310056 Force two-norm initial, final = 0.188783 5.13117e-06 Force max component initial, final = 0.174479 3.68982e-06 Final line search alpha, max atom move = 1 3.68982e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2998 | 0.2998 | 0.2998 | 0.0 | 82.55 Neigh | 0.019001 | 0.019001 | 0.019001 | 0.0 | 5.23 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 3.20 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.12 Other | | 0.03222 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 321878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321878 -389.32912 -389.32912 -86.064025 13.473518 -26.481864 -245.18373 -389.32912 0 321900 -389.32973 -389.32973 -1.8466201 2.8142242 5.9483069 -14.302391 -389.32973 0 322000 -389.3298 -389.3298 -7.3464226 -8.126637 -5.225175 -8.687456 -389.3298 0 322100 -389.32981 -389.32981 -0.57328492 0.082764328 -1.2190883 -0.58353073 -389.32981 0 322200 -389.32981 -389.32981 0.85056553 0.84853786 -0.19416766 1.8973264 -389.32981 0 322300 -389.32981 -389.32981 0.083612443 0.21966875 -0.21646534 0.24763392 -389.32981 0 322400 -389.32981 -389.32981 -0.018730123 0.017060736 -0.024855971 -0.048395134 -389.32981 0 322500 -389.32981 -389.32981 -0.0070160903 0.0091539127 -0.06219047 0.031988287 -389.32981 0 322600 -389.32981 -389.32981 0.0092081762 -0.00058990037 0.031070285 -0.0028558558 -389.32981 0 322700 -389.32981 -389.32981 -0.00046916837 -0.00034608214 -0.00064348329 -0.00041793968 -389.32981 0 322800 -389.32981 -389.32981 -2.4515955e-05 -0.00016000176 0.00011934209 -3.2888198e-05 -389.32981 0 322895 -389.32981 -389.32981 4.2142923e-06 4.9282524e-06 4.3515737e-06 3.3630509e-06 -389.32981 0 Loop time of 0.755859 on 1 procs for 1017 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 = -389.32911971 -389.329810756 -389.329810756 Force two-norm initial, final = 0.313017 8.94938e-09 Force max component initial, final = 0.296521 5.95916e-09 Final line search alpha, max atom move = 1 5.95916e-09 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63223 | 0.63223 | 0.63223 | 0.0 | 83.64 Neigh | 0.028568 | 0.028568 | 0.028568 | 0.0 | 3.78 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 3.10 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.12 Other | | 0.07052 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322895 -389.36017 -389.36017 -102.94262 49.583003 -42.911464 -315.49941 -389.36017 0 322900 -389.36095 -389.36095 -112.94443 -22.400527 -79.110397 -237.32237 -389.36095 0 323000 -389.36136 -389.36136 -0.91169075 4.0547072 -6.2962964 -0.49348303 -389.36136 0 323100 -389.36138 -389.36138 1.3631178 5.4855564 -0.42594705 -0.97025591 -389.36138 0 323200 -389.36138 -389.36138 0.74195096 0.71634762 1.3627219 0.14678333 -389.36138 0 323300 -389.36139 -389.36139 0.18262853 0.29449862 0.17010223 0.083284737 -389.36139 0 323400 -389.36139 -389.36139 0.17226651 0.20009232 0.13005921 0.18664801 -389.36139 0 323500 -389.36139 -389.36139 0.081729756 0.025650863 0.087220174 0.13231823 -389.36139 0 323600 -389.36139 -389.36139 -0.004933026 -0.005487897 -0.0064020957 -0.0029090853 -389.36139 0 323700 -389.36139 -389.36139 -1.3019665e-05 -0.00018042767 3.4736014e-05 0.00010663266 -389.36139 0 323800 -389.36139 -389.36139 -6.4064901e-07 -1.0506967e-06 1.4557293e-07 -1.0168232e-06 -389.36139 0 323900 -389.36139 -389.36139 3.4883107e-09 -1.2708699e-07 4.2827024e-07 -2.9071833e-07 -389.36139 0 323995 -389.36139 -389.36139 -1.3738044e-09 -4.4203749e-09 4.936052e-10 -1.9464342e-10 -389.36139 0 Loop time of 0.835054 on 1 procs for 1100 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360166125 -389.361385499 -389.361385499 Force two-norm initial, final = 0.409528 8.94977e-12 Force max component initial, final = 0.381497 5.34384e-12 Final line search alpha, max atom move = 1 5.34384e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69214 | 0.69214 | 0.69214 | 0.0 | 82.89 Neigh | 0.03825 | 0.03825 | 0.03825 | 0.0 | 4.58 Comm | 0.026229 | 0.026229 | 0.026229 | 0.0 | 3.14 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.13 Other | | 0.0772 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 102 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 : 323995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323995 -389.40086 -389.40086 -137.94473 32.881011 -67.937495 -378.77771 -389.40086 0 324000 -389.40211 -389.40211 -141.93471 -23.779449 -172.6491 -229.37558 -389.40211 0 324100 -389.40273 -389.40273 -6.9885736 -7.8714656 -8.3130889 -4.7811662 -389.40273 0 324200 -389.40274 -389.40274 -0.84687314 0.55211334 -0.992206 -2.1005268 -389.40274 0 324300 -389.40274 -389.40274 -0.022445711 -0.77900373 0.99678567 -0.28511907 -389.40274 0 324400 -389.40274 -389.40274 -0.085718006 -0.11345611 -0.19923885 0.055540935 -389.40274 0 324500 -389.40274 -389.40274 -0.18435945 -0.22004428 -0.05600367 -0.27703039 -389.40274 0 324600 -389.40274 -389.40274 -0.028297771 -0.07519316 -0.03830189 0.028601737 -389.40274 0 324610 -389.40274 -389.40274 -0.029657302 -0.031352764 -0.073483035 0.015863894 -389.40274 0 Loop time of 0.475715 on 1 procs for 615 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 = -389.400857358 -389.402742124 -389.402742124 Force two-norm initial, final = 0.493032 0.000101141 Force max component initial, final = 0.457919 8.88162e-05 Final line search alpha, max atom move = 1 8.88162e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.379 | 0.379 | 0.379 | 0.0 | 79.67 Neigh | 0.038422 | 0.038422 | 0.038422 | 0.0 | 8.08 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 3.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04243 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 324610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324610 -389.45063 -389.45063 -164.36958 31.905877 -85.846183 -439.16844 -389.45063 0 324700 -389.45318 -389.45318 -9.1922772 -18.15916 -29.747448 20.329777 -389.45318 0 324800 -389.4532 -389.4532 -0.52197353 -1.0964015 -0.94489375 0.47537466 -389.4532 0 324900 -389.4532 -389.4532 0.18303292 0.72245283 0.37787306 -0.55122712 -389.4532 0 325000 -389.4532 -389.4532 -0.10611482 0.022693828 -0.41376106 0.072722765 -389.4532 0 325100 -389.4532 -389.4532 -0.080090966 -0.07901746 -0.085076815 -0.076178623 -389.4532 0 325200 -389.4532 -389.4532 0.011282796 0.020012545 0.020154576 -0.0063187336 -389.4532 0 325300 -389.4532 -389.4532 -0.0019859406 -0.0061182166 -0.009007624 0.0091680187 -389.4532 0 325353 -389.4532 -389.4532 -0.0011835414 -0.0016714249 -0.0010628858 -0.00081631365 -389.4532 0 Loop time of 0.54798 on 1 procs for 743 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 = -389.450634507 -389.453199119 -389.453199119 Force two-norm initial, final = 0.572278 2.65164e-06 Force max component initial, final = 0.530789 2.01944e-06 Final line search alpha, max atom move = 1 2.01944e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45588 | 0.45588 | 0.45588 | 0.0 | 83.19 Neigh | 0.025482 | 0.025482 | 0.025482 | 0.0 | 4.65 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 3.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.12 Other | | 0.0491 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 325353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325353 -389.50724 -389.50724 -171.70753 69.488126 -87.231816 -497.3789 -389.50724 0 325400 -389.51015 -389.51015 -2.3935227 -12.850526 20.691236 -15.021278 -389.51015 0 325500 -389.51033 -389.51033 -0.92160849 0.8146841 -6.5874249 3.0079153 -389.51033 0 325600 -389.51033 -389.51033 -1.1203151 -1.0149013 -0.76015527 -1.5858887 -389.51033 0 325700 -389.51033 -389.51033 0.026820458 -0.073315086 -0.2905139 0.44429036 -389.51033 0 325800 -389.51033 -389.51033 -0.00076056679 -0.0076258863 -0.00311089 0.0084550759 -389.51033 0 325900 -389.51033 -389.51033 0.0016888118 0.001163221 0.0040963253 -0.00019311096 -389.51033 0 326000 -389.51033 -389.51033 5.46496e-06 4.4014374e-05 -1.4974508e-05 -1.2644986e-05 -389.51033 0 326007 -389.51033 -389.51033 -1.4382805e-05 1.2542473e-05 -0.0001930168 0.00013732591 -389.51033 0 Loop time of 0.505972 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 = -389.5072358 -389.510333463 -389.510333463 Force two-norm initial, final = 0.646044 2.89447e-07 Force max component initial, final = 0.600957 2.33146e-07 Final line search alpha, max atom move = 1 2.33146e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40856 | 0.40856 | 0.40856 | 0.0 | 80.75 Neigh | 0.035611 | 0.035611 | 0.035611 | 0.0 | 7.04 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.17 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.12 Other | | 0.045 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 326007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326007 -389.56644 -389.56644 -164.89809 114.06996 -76.748991 -532.01524 -389.56644 0 326100 -389.56966 -389.56966 0.42567924 12.195387 -22.293848 11.375498 -389.56966 0 326200 -389.56968 -389.56968 -0.31334757 -0.34864747 1.2518779 -1.8432731 -389.56968 0 326300 -389.56968 -389.56968 -1.0229561 -3.3655852 0.34277448 -0.04605762 -389.56968 0 326400 -389.56968 -389.56968 -0.020707366 -0.16147108 0.074974099 0.024374877 -389.56968 0 326440 -389.56968 -389.56968 -0.0089954565 -0.0052108361 -0.036302837 0.014527304 -389.56968 0 Loop time of 0.329317 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 = -389.566444202 -389.569679833 -389.569679833 Force two-norm initial, final = 0.690968 7.20777e-05 Force max component initial, final = 0.642588 4.38355e-05 Final line search alpha, max atom move = 1 4.38355e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26747 | 0.26747 | 0.26747 | 0.0 | 81.22 Neigh | 0.021719 | 0.021719 | 0.021719 | 0.0 | 6.60 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.19 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.13 Other | | 0.02913 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 326440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326440 -389.62189 -389.62189 -133.92925 149.74793 -59.998089 -491.53758 -389.62189 0 326500 -389.62429 -389.62429 -11.869194 0.91988466 32.125875 -68.65334 -389.62429 0 326600 -389.62443 -389.62443 1.5603421 3.9337397 1.4344558 -0.68716915 -389.62443 0 326700 -389.62443 -389.62443 0.1717408 0.057098156 1.0143475 -0.55622323 -389.62443 0 326800 -389.62443 -389.62443 -0.033191879 -0.077053836 0.1215855 -0.1441073 -389.62443 0 326859 -389.62443 -389.62443 0.013911542 0.018841966 -0.013861502 0.036754163 -389.62443 0 Loop time of 0.331216 on 1 procs for 419 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 = -389.621885428 -389.62442969 -389.62442969 Force two-norm initial, final = 0.646702 9.65479e-05 Force max component initial, final = 0.593495 4.43813e-05 Final line search alpha, max atom move = 1 4.43813e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26103 | 0.26103 | 0.26103 | 0.0 | 78.81 Neigh | 0.030669 | 0.030669 | 0.030669 | 0.0 | 9.26 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 3.28 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.12 Other | | 0.02817 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 326859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326859 -389.66435 -389.66435 -76.809512 166.63682 -41.519266 -355.54609 -389.66435 0 326900 -389.66546 -389.66546 -14.126055 14.008175 -60.605197 4.2188563 -389.66546 0 327000 -389.66557 -389.66557 -0.021608794 -0.01513005 -0.99831572 0.94861939 -389.66557 0 327100 -389.66557 -389.66557 0.58479623 1.1252999 0.60011977 0.028969039 -389.66557 0 327200 -389.66557 -389.66557 -0.29006802 -0.45916568 0.14194874 -0.55298711 -389.66557 0 327300 -389.66557 -389.66557 0.038571126 0.056441791 0.032457237 0.026814352 -389.66557 0 327400 -389.66557 -389.66557 -0.00062912589 -0.00055427854 -0.00016592132 -0.0011671778 -389.66557 0 327414 -389.66557 -389.66557 -0.0004862831 -0.00010298753 -0.0020717342 0.0007158724 -389.66557 0 Loop time of 0.441198 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.66435373 -389.665567333 -389.665567333 Force two-norm initial, final = 0.490158 2.70855e-06 Force max component initial, final = 0.429174 2.50047e-06 Final line search alpha, max atom move = 1 2.50047e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36332 | 0.36332 | 0.36332 | 0.0 | 82.35 Neigh | 0.023053 | 0.023053 | 0.023053 | 0.0 | 5.23 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 3.10 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.13 Other | | 0.0405 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 327414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327414 -389.68407 -389.68407 -13.322475 147.31234 -27.372636 -159.90713 -389.68407 0 327500 -389.68423 -389.68423 -13.954069 -9.2876305 -22.059411 -10.515166 -389.68423 0 327600 -389.68424 -389.68424 0.68528466 1.5500017 0.040238842 0.4656134 -389.68424 0 327700 -389.68424 -389.68424 -0.55031738 -0.11706691 -0.86605651 -0.66782873 -389.68424 0 327800 -389.68424 -389.68424 0.052610873 -0.21044421 0.26532756 0.10294927 -389.68424 0 327889 -389.68424 -389.68424 -0.00085320309 -0.00070319045 -0.0010537898 -0.00080262904 -389.68424 0 Loop time of 0.382176 on 1 procs for 475 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 = -389.68407371 -389.684244799 -389.684244799 Force two-norm initial, final = 0.266901 3.57288e-06 Force max component initial, final = 0.192988 1.27179e-06 Final line search alpha, max atom move = 1 1.27179e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30127 | 0.30127 | 0.30127 | 0.0 | 78.83 Neigh | 0.035038 | 0.035038 | 0.035038 | 0.0 | 9.17 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 3.27 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03288 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 327889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327889 -389.6743 -389.6743 43.981951 88.061402 -19.359154 63.243605 -389.6743 0 327900 -389.67447 -389.67447 -17.979781 -20.37612 -34.763784 1.2005618 -389.67447 0 328000 -389.67449 -389.67449 0.20114329 0.4165112 0.12330988 0.063608786 -389.67449 0 328100 -389.67449 -389.67449 0.0014983295 0.042508717 0.10244621 -0.14045994 -389.67449 0 328160 -389.67449 -389.67449 -0.0057142166 -0.0068128616 0.017818681 -0.028148469 -389.67449 0 Loop time of 0.220326 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.674298367 -389.674488303 -389.674488303 Force two-norm initial, final = 0.146449 5.80973e-05 Force max component initial, final = 0.106274 3.39711e-05 Final line search alpha, max atom move = 1 3.39711e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18382 | 0.18382 | 0.18382 | 0.0 | 83.43 Neigh | 0.0081191 | 0.0081191 | 0.0081191 | 0.0 | 3.69 Comm | 0.0068543 | 0.0068543 | 0.0068543 | 0.0 | 3.11 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.12 Other | | 0.0212 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328160 -389.6332 -389.6332 95.835857 3.5526383 -16.174777 300.12971 -389.6332 0 328200 -389.63461 -389.63461 -8.5639102 -13.246883 1.0021241 -13.446972 -389.63461 0 328300 -389.63467 -389.63467 2.3484286 2.2117171 4.089878 0.74369066 -389.63467 0 328400 -389.63467 -389.63467 -0.40151409 -1.3707121 0.42966529 -0.26349549 -389.63467 0 328500 -389.63467 -389.63467 -0.21853753 -0.83034279 -0.44675508 0.62148528 -389.63467 0 328600 -389.63467 -389.63467 -0.030987247 -0.020152068 0.021433673 -0.094243347 -389.63467 0 328652 -389.63467 -389.63467 -0.028044043 -0.021735184 -0.016009833 -0.046387111 -389.63467 0 Loop time of 0.387691 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633199653 -389.634668629 -389.634668629 Force two-norm initial, final = 0.395957 6.56275e-05 Force max component initial, final = 0.362227 5.59828e-05 Final line search alpha, max atom move = 1 5.59828e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3092 | 0.3092 | 0.3092 | 0.0 | 79.75 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 8.05 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.12 Other | | 0.0341 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 80 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 : 328652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328652 -389.56475 -389.56475 157.52222 -64.863817 -7.1368135 544.56728 -389.56475 0 328700 -389.56829 -389.56829 2.5378266 -47.063498 32.036024 22.640954 -389.56829 0 328800 -389.56844 -389.56844 -0.33248421 -5.5112897 2.7323823 1.7814548 -389.56844 0 328900 -389.56845 -389.56845 0.3495481 0.83837177 -0.25775948 0.46803201 -389.56845 0 329000 -389.56845 -389.56845 0.4695412 0.1028629 1.42573 -0.11996928 -389.56845 0 329100 -389.56845 -389.56845 0.0032829496 -0.077128453 -0.078361078 0.16533838 -389.56845 0 329200 -389.56845 -389.56845 0.12892508 0.21745411 -0.11391754 0.28323867 -389.56845 0 329300 -389.56845 -389.56845 0.058762845 -0.024173401 0.064717708 0.13574423 -389.56845 0 329309 -389.56845 -389.56845 -0.068723807 -0.078306612 -0.13490327 0.0070384572 -389.56845 0 Loop time of 0.520992 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564752303 -389.568451389 -389.568451389 Force two-norm initial, final = 0.705805 0.000211439 Force max component initial, final = 0.657346 0.00016288 Final line search alpha, max atom move = 1 0.00016288 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42447 | 0.42447 | 0.42447 | 0.0 | 81.47 Neigh | 0.032516 | 0.032516 | 0.032516 | 0.0 | 6.24 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.0468 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 329309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329309 -389.4788 -389.4788 238.56231 -75.711776 17.14853 774.25019 -389.4788 0 329400 -389.48502 -389.48502 -3.1619206 -2.464772 1.3889435 -8.4099333 -389.48502 0 329500 -389.48509 -389.48509 -0.077009132 0.11347636 -0.33376019 -0.010743566 -389.48509 0 329600 -389.48509 -389.48509 -0.10083276 -1.2854606 -0.082131661 1.065094 -389.48509 0 329700 -389.48509 -389.48509 0.041594405 0.0028554067 0.08398533 0.037942479 -389.48509 0 329800 -389.48509 -389.48509 -1.6215105e-05 -7.7409825e-06 -4.0376243e-05 -5.2808772e-07 -389.48509 0 329816 -389.48509 -389.48509 -3.3093045e-05 -3.3244619e-05 -3.1205182e-05 -3.4829333e-05 -389.48509 0 Loop time of 0.3983 on 1 procs for 507 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478795268 -389.485087057 -389.485087057 Force two-norm initial, final = 0.988799 8.40196e-08 Force max component initial, final = 0.93485 4.20504e-08 Final line search alpha, max atom move = 1 4.20504e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31963 | 0.31963 | 0.31963 | 0.0 | 80.25 Neigh | 0.030112 | 0.030112 | 0.030112 | 0.0 | 7.56 Comm | 0.01251 | 0.01251 | 0.01251 | 0.0 | 3.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.03546 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 78 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 : 329816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329816 -389.38868 -389.38868 306.34432 -41.882894 41.336131 919.57971 -389.38868 0 329900 -389.39667 -389.39667 11.878697 -17.585341 73.5617 -20.340268 -389.39667 0 330000 -389.39673 -389.39673 0.22659816 -0.25883314 -0.65506852 1.5936961 -389.39673 0 330100 -389.39673 -389.39673 -0.36988267 -3.8648226 -0.59092976 3.3461044 -389.39673 0 330200 -389.39673 -389.39673 0.41047456 0.61451899 0.25467962 0.36222506 -389.39673 0 330300 -389.39673 -389.39673 -0.00011070856 -0.0024226213 9.4311107e-05 0.0019961845 -389.39673 0 330400 -389.39673 -389.39673 -0.00025105909 -0.00020438078 -0.00061318968 6.4393202e-05 -389.39673 0 330500 -389.39673 -389.39673 -5.8911471e-05 6.4320803e-05 0.00027801488 -0.0005190701 -389.39673 0 330600 -389.39673 -389.39673 2.997987e-08 -1.0109889e-07 2.0096543e-07 -9.926929e-09 -389.39673 0 330700 -389.39673 -389.39673 -9.4652654e-09 -2.6284693e-09 -2.377271e-08 -1.9946173e-09 -389.39673 0 330754 -389.39673 -389.39673 -1.2492604e-09 -2.4937388e-09 -1.6599405e-09 4.0589803e-10 -389.39673 0 Loop time of 0.710687 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 = -389.388684221 -389.39673485 -389.39673485 Force two-norm initial, final = 1.16318 4.31693e-12 Force max component initial, final = 1.11079 3.01417e-12 Final line search alpha, max atom move = 1 3.01417e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58579 | 0.58579 | 0.58579 | 0.0 | 82.43 Neigh | 0.038341 | 0.038341 | 0.038341 | 0.0 | 5.39 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 3.08 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.12 Other | | 0.06366 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 108 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 : 330754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330754 -389.30542 -389.30542 320.72662 -12.369839 44.958081 929.59161 -389.30542 0 330800 -389.31289 -389.31289 -0.57992819 51.97809 1.6502669 -55.368141 -389.31289 0 330900 -389.31334 -389.31334 5.936743 5.6893073 2.5558947 9.5650271 -389.31334 0 331000 -389.31336 -389.31336 -2.3399349 -4.624112 -1.9574663 -0.43822645 -389.31336 0 331100 -389.31336 -389.31336 -4.0970935 -7.1688225 -7.0707645 1.9483065 -389.31336 0 331200 -389.31336 -389.31336 0.045439229 -0.65424131 1.3658421 -0.57528316 -389.31336 0 331300 -389.31336 -389.31336 -0.54666352 -0.32406741 -1.1448992 -0.17102391 -389.31336 0 331400 -389.31336 -389.31336 0.032259511 -0.17505634 0.24500199 0.02683288 -389.31336 0 331500 -389.31336 -389.31336 0.017988325 -0.073604775 -0.024143795 0.15171355 -389.31336 0 331600 -389.31336 -389.31336 0.00038386419 0.00063061353 3.5590866e-05 0.00048538816 -389.31336 0 331626 -389.31336 -389.31336 6.5955276e-06 1.6294394e-05 -1.3052183e-05 1.6544373e-05 -389.31336 0 Loop time of 0.685757 on 1 procs for 872 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 = -389.305417974 -389.313360663 -389.313360663 Force two-norm initial, final = 1.17247 3.35936e-08 Force max component initial, final = 1.12349 1.99951e-08 Final line search alpha, max atom move = 1 1.99951e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56024 | 0.56024 | 0.56024 | 0.0 | 81.70 Neigh | 0.041131 | 0.041131 | 0.041131 | 0.0 | 6.00 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 3.13 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.06191 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 331626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331626 -389.23348 -389.23348 276.74168 -26.293875 19.400524 837.11838 -389.23348 0 331700 -389.23967 -389.23967 -10.363779 -14.365221 6.5565635 -23.282678 -389.23967 0 331800 -389.23987 -389.23987 -0.44227115 0.55503805 -1.6520661 -0.22978542 -389.23987 0 331900 -389.23987 -389.23987 0.64111935 0.24874675 0.70348416 0.97112713 -389.23987 0 332000 -389.23987 -389.23987 -0.0045761133 0.015837927 0.026767321 -0.056333589 -389.23987 0 332100 -389.23988 -389.23988 -0.019805429 -0.074016864 -0.021879125 0.036479703 -389.23988 0 332132 -389.23988 -389.23988 -0.049701995 -0.094828379 -0.034720655 -0.01955695 -389.23988 0 Loop time of 0.39157 on 1 procs for 506 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 = -389.23348492 -389.239875035 -389.239875035 Force two-norm initial, final = 1.05546 0.000127718 Force max component initial, final = 1.0123 0.000114733 Final line search alpha, max atom move = 1 0.000114733 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31796 | 0.31796 | 0.31796 | 0.0 | 81.20 Neigh | 0.02476 | 0.02476 | 0.02476 | 0.0 | 6.32 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 3.13 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03603 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 332132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332132 -389.17238 -389.17238 190.52991 -91.844687 -23.997794 687.43221 -389.17238 0 332200 -389.17667 -389.17667 5.9957631 8.1446712 9.8702463 -0.027628273 -389.17667 0 332300 -389.17673 -389.17673 -4.0828193 -4.0519898 -5.6352063 -2.5612617 -389.17673 0 332400 -389.17673 -389.17673 0.015875812 -0.04566549 -0.03464295 0.12793588 -389.17673 0 332500 -389.17673 -389.17673 -0.054167341 -0.060888405 -0.054958234 -0.046655383 -389.17673 0 332600 -389.17673 -389.17673 6.4771658e-07 2.3889658e-05 1.6420602e-05 -3.8367111e-05 -389.17673 0 332700 -389.17673 -389.17673 4.1370088e-08 2.417755e-07 -1.888467e-07 7.1181466e-08 -389.17673 0 332705 -389.17673 -389.17673 -2.988176e-07 -3.4698619e-07 -3.6637564e-07 -1.8309097e-07 -389.17673 0 Loop time of 0.456458 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172376223 -389.176732117 -389.176732117 Force two-norm initial, final = 0.875062 8.38973e-10 Force max component initial, final = 0.831702 4.43425e-10 Final line search alpha, max atom move = 1 4.43425e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36708 | 0.36708 | 0.36708 | 0.0 | 80.42 Neigh | 0.033179 | 0.033179 | 0.033179 | 0.0 | 7.27 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 3.18 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04104 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 332705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332705 -389.11994 -389.11994 113.63365 -137.50061 -57.684745 536.0863 -389.11994 0 332800 -389.12267 -389.12267 -44.444417 -56.766094 -62.522846 -14.044312 -389.12267 0 332900 -389.12269 -389.12269 -0.3760625 -0.16497171 -0.36224334 -0.60097245 -389.12269 0 333000 -389.12269 -389.12269 -0.024713426 -0.0006863398 -0.09699018 0.023536241 -389.12269 0 333100 -389.12269 -389.12269 5.6285025e-05 0.0026689434 -0.0022518957 -0.0002481926 -389.12269 0 333108 -389.12269 -389.12269 0.00047287137 0.0034279331 -0.0010893773 -0.00091994169 -389.12269 0 Loop time of 0.328851 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119944281 -389.122694735 -389.122694735 Force two-norm initial, final = 0.702016 6.15409e-06 Force max component initial, final = 0.648826 4.15011e-06 Final line search alpha, max atom move = 1 4.15011e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2615 | 0.2615 | 0.2615 | 0.0 | 79.52 Neigh | 0.025701 | 0.025701 | 0.025701 | 0.0 | 7.82 Comm | 0.010876 | 0.010876 | 0.010876 | 0.0 | 3.31 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.12 Other | | 0.0303 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 333108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333108 -389.0765 -389.0765 88.905022 -90.428293 -62.512806 419.65616 -389.0765 0 333200 -389.07827 -389.07827 1.4725768 1.4502896 1.5328506 1.4345902 -389.07827 0 333300 -389.07828 -389.07828 2.1663179 2.9846559 0.35280955 3.1614882 -389.07828 0 333400 -389.07828 -389.07828 -0.47677361 0.60773116 -0.71063684 -1.3274152 -389.07828 0 333500 -389.07828 -389.07828 0.14738235 0.16918011 0.26283449 0.010132449 -389.07828 0 333600 -389.07828 -389.07828 -0.028318267 -0.019764167 0.1188565 -0.18404714 -389.07828 0 333700 -389.07828 -389.07828 -0.0041012901 0.049875323 0.021513176 -0.08369237 -389.07828 0 333800 -389.07828 -389.07828 -0.00061925828 -0.01538792 -0.026548781 0.040078925 -389.07828 0 333900 -389.07828 -389.07828 -0.0014192415 -0.0025120603 -0.0019487534 0.00020308927 -389.07828 0 334000 -389.07828 -389.07828 -3.9680734e-08 3.1836605e-06 3.7563045e-06 -7.0590072e-06 -389.07828 0 334100 -389.07828 -389.07828 1.0367117e-08 1.9950805e-08 3.1316388e-09 8.0189077e-09 -389.07828 0 334122 -389.07828 -389.07828 7.946626e-09 8.4513223e-09 7.5681922e-09 7.8203636e-09 -389.07828 0 Loop time of 0.736684 on 1 procs for 1014 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 = -389.076504751 -389.078283543 -389.078283543 Force two-norm initial, final = 0.549154 2.0577e-11 Force max component initial, final = 0.508035 1.02335e-11 Final line search alpha, max atom move = 1 1.02335e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 84.26 Neigh | 0.021869 | 0.021869 | 0.021869 | 0.0 | 2.97 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 3.10 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.03 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.13 Other | | 0.07012 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 334122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334122 -389.04471 -389.04471 94.926811 11.03839 -51.081212 324.82325 -389.04471 0 334200 -389.04583 -389.04583 -5.192617 -0.55733694 -9.7741991 -5.2463149 -389.04583 0 334300 -389.04585 -389.04585 0.067718378 -0.55823129 -0.37580259 1.137189 -389.04585 0 334400 -389.04585 -389.04585 0.0059207387 0.018346348 0.051339873 -0.051924004 -389.04585 0 334500 -389.04585 -389.04585 0.00044155405 -0.00029298671 7.9150933e-06 0.0016097338 -389.04585 0 334600 -389.04585 -389.04585 8.1011908e-06 8.7889797e-05 0.00014498151 -0.00020856774 -389.04585 0 334700 -389.04585 -389.04585 1.0208543e-06 9.1334323e-07 3.2232771e-06 -1.0740576e-06 -389.04585 0 334800 -389.04585 -389.04585 1.1621295e-07 3.6153046e-08 1.9877479e-07 1.1371103e-07 -389.04585 0 334828 -389.04585 -389.04585 1.0706222e-09 2.2140175e-09 6.0484125e-10 3.9300787e-10 -389.04585 0 Loop time of 0.55518 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044714554 -389.045846214 -389.045846214 Force two-norm initial, final = 0.418383 4.9964e-12 Force max component initial, final = 0.393309 2.68124e-12 Final line search alpha, max atom move = 1 2.68124e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45195 | 0.45195 | 0.45195 | 0.0 | 81.41 Neigh | 0.032842 | 0.032842 | 0.032842 | 0.0 | 5.92 Comm | 0.017588 | 0.017588 | 0.017588 | 0.0 | 3.17 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.05193 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 334828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334828 -389.02614 -389.02614 92.243632 89.41083 -40.134453 227.45452 -389.02614 0 334900 -389.02673 -389.02673 7.3647906 1.8961708 7.2888161 12.909385 -389.02673 0 335000 -389.02674 -389.02674 -0.19534615 -0.028690408 -0.28853824 -0.26880979 -389.02674 0 335100 -389.02674 -389.02674 -0.042107642 0.0017677636 -0.032554521 -0.095536168 -389.02674 0 335200 -389.02674 -389.02674 0.00035890754 -0.0027780355 -0.00029908667 0.0041538448 -389.02674 0 335217 -389.02674 -389.02674 -0.00019612298 -0.00035626839 9.7150424e-05 -0.00032925096 -389.02674 0 Loop time of 0.307138 on 1 procs for 389 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026144218 -389.026738808 -389.026738808 Force two-norm initial, final = 0.313744 1.7673e-06 Force max component initial, final = 0.275463 4.31506e-07 Final line search alpha, max atom move = 1 4.31506e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24865 | 0.24865 | 0.24865 | 0.0 | 80.96 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 6.57 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 3.17 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.11 Other | | 0.02815 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 335217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335217 -389.01858 -389.01858 53.952342 77.872011 -30.426695 114.41171 -389.01858 0 335300 -389.01875 -389.01875 -1.0948436 -1.6736521 -0.94627849 -0.66460035 -389.01875 0 335400 -389.01875 -389.01875 -0.43694541 -0.22288358 -0.13123719 -0.95671547 -389.01875 0 335500 -389.01875 -389.01875 -0.32058928 -0.41863077 -0.13617072 -0.40696636 -389.01875 0 335600 -389.01875 -389.01875 0.010420108 -0.018947376 0.11139745 -0.061189748 -389.01875 0 335700 -389.01875 -389.01875 0.017705141 -0.013087789 0.041522006 0.024681207 -389.01875 0 335735 -389.01875 -389.01875 -0.0037762527 -0.010493887 -0.0043628834 0.0035280122 -389.01875 0 Loop time of 0.382794 on 1 procs for 518 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018583101 -389.018751325 -389.018751325 Force two-norm initial, final = 0.178468 1.44473e-05 Force max component initial, final = 0.138583 1.27114e-05 Final line search alpha, max atom move = 1 1.27114e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32198 | 0.32198 | 0.32198 | 0.0 | 84.11 Neigh | 0.012728 | 0.012728 | 0.012728 | 0.0 | 3.32 Comm | 0.011707 | 0.011707 | 0.011707 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.13 Other | | 0.03577 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 335735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335735 -389.01816 -389.01816 -1.2843397 13.27629 -16.969444 -0.15986487 -389.01816 0 335800 -389.01816 -389.01816 -0.014784389 -0.0099272731 -0.011132361 -0.023293534 -389.01816 0 335900 -389.01816 -389.01816 -0.0050868365 -0.0032646322 -0.001754863 -0.010241014 -389.01816 0 336000 -389.01816 -389.01816 3.4792149e-06 0.0001490381 -0.00010463729 -3.3963168e-05 -389.01816 0 336100 -389.01816 -389.01816 9.2246107e-08 3.0767328e-07 -2.7715332e-08 -3.219624e-09 -389.01816 0 336129 -389.01816 -389.01816 2.0178308e-07 1.599269e-06 -3.8392542e-07 -6.0999437e-07 -389.01816 0 Loop time of 0.284905 on 1 procs for 394 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 = -389.018164024 -389.018164928 -389.018164928 Force two-norm initial, final = 0.0264063 2.91485e-09 Force max component initial, final = 0.0205564 1.9373e-09 Final line search alpha, max atom move = 1 1.9373e-09 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24752 | 0.24752 | 0.24752 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084703 | 0.0084703 | 0.0084703 | 0.0 | 2.97 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.02846 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336129 -389.02451 -389.02451 -54.582675 -50.278467 -2.5951129 -110.87445 -389.02451 0 336200 -389.02464 -389.02464 0.8513684 5.6109197 -1.7754576 -1.2813569 -389.02464 0 336300 -389.02464 -389.02464 -0.26539342 -0.37688674 -0.4076423 -0.011651228 -389.02464 0 336400 -389.02464 -389.02464 -0.028566773 0.31616949 -0.53373619 0.13186638 -389.02464 0 336500 -389.02464 -389.02464 0.17588215 0.42613623 0.17946448 -0.07795426 -389.02464 0 336600 -389.02464 -389.02464 -0.00010162445 0.0004780616 -0.00022541086 -0.00055752408 -389.02464 0 336700 -389.02464 -389.02464 -5.67116e-05 -2.3943489e-05 -7.8543948e-05 -6.7647363e-05 -389.02464 0 336756 -389.02464 -389.02464 -6.5820363e-08 -3.4993328e-07 -9.1934314e-08 2.4440651e-07 -389.02464 0 Loop time of 0.468371 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024506219 -389.024639625 -389.024639625 Force two-norm initial, final = 0.152811 1.33731e-09 Force max component initial, final = 0.134311 4.23874e-10 Final line search alpha, max atom move = 1 4.23874e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39675 | 0.39675 | 0.39675 | 0.0 | 84.71 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 2.47 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 3.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.13 Other | | 0.04515 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 336756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336756 -389.04138 -389.04138 -95.412552 -76.199451 8.9642389 -219.00245 -389.04138 0 336800 -389.04191 -389.04191 7.7457653 -19.169401 71.424104 -29.017407 -389.04191 0 336900 -389.04193 -389.04193 -1.2127353 0.61341071 -4.0452353 -0.20638134 -389.04193 0 337000 -389.04193 -389.04193 -0.053106034 -0.38174679 0.22700409 -0.0045753998 -389.04193 0 337100 -389.04193 -389.04193 -0.015931049 -0.016784779 -0.024439924 -0.0065684454 -389.04193 0 337200 -389.04193 -389.04193 -0.0012107349 -0.00074968476 -0.0010037689 -0.0018787512 -389.04193 0 337271 -389.04193 -389.04193 6.7281518e-07 -6.6354403e-07 -8.560314e-07 3.538021e-06 -389.04193 0 Loop time of 0.374277 on 1 procs for 515 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 = -389.041377805 -389.041934288 -389.041934288 Force two-norm initial, final = 0.292646 1.54661e-08 Force max component initial, final = 0.265269 4.2853e-09 Final line search alpha, max atom move = 1 4.2853e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30496 | 0.30496 | 0.30496 | 0.0 | 81.48 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 6.03 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 3.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.034 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 337271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337271 -389.07212 -389.07212 -98.306557 -16.427466 20.556982 -299.04919 -389.07212 0 337300 -389.07306 -389.07306 1.0128702 -9.3896558 -18.463574 30.89184 -389.07306 0 337400 -389.0732 -389.0732 0.12128819 0.26829437 0.042240779 0.053329423 -389.0732 0 337500 -389.0732 -389.0732 -0.081633957 -0.10580262 -0.25548712 0.11638788 -389.0732 0 337600 -389.0732 -389.0732 -0.0020635788 0.048522781 0.04701645 -0.10172997 -389.0732 0 337700 -389.0732 -389.0732 0.0036712386 0.11949491 -0.014227024 -0.094254167 -389.0732 0 337800 -389.0732 -389.0732 -0.00024019688 -0.0031051168 0.00024394036 0.0021405858 -389.0732 0 Loop time of 0.424407 on 1 procs for 529 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 = -389.072118784 -389.073197013 -389.073197013 Force two-norm initial, final = 0.381388 4.59373e-06 Force max component initial, final = 0.362159 3.75968e-06 Final line search alpha, max atom move = 1 3.75968e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33606 | 0.33606 | 0.33606 | 0.0 | 79.18 Neigh | 0.034742 | 0.034742 | 0.034742 | 0.0 | 8.19 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.34 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.03882 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 337800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337800 -389.11581 -389.11581 -70.094787 94.282619 35.857644 -340.42463 -389.11581 0 337900 -389.11733 -389.11733 2.8737406 2.1627276 4.431236 2.0272582 -389.11733 0 338000 -389.11733 -389.11733 0.56102751 0.3553543 0.71415419 0.61357405 -389.11733 0 338100 -389.11733 -389.11733 -0.26251254 -0.19529612 0.13282388 -0.72506538 -389.11733 0 338200 -389.11733 -389.11733 -0.14152188 -0.10295823 -0.10738766 -0.21421977 -389.11733 0 338300 -389.11733 -389.11733 0.00059333961 0.0020947245 -0.010198448 0.0098837426 -389.11733 0 338400 -389.11733 -389.11733 0.02846457 0.058144594 0.015804676 0.011444441 -389.11733 0 338500 -389.11733 -389.11733 0.00074948372 0.00023074984 0.0043349127 -0.0023172114 -389.11733 0 338588 -389.11733 -389.11733 5.0812126e-06 0.00017307471 -0.00022189623 6.4065154e-05 -389.11733 0 Loop time of 0.587935 on 1 procs for 788 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 = -389.115813584 -389.117333222 -389.117333222 Force two-norm initial, final = 0.452491 7.9522e-07 Force max component initial, final = 0.412176 2.68612e-07 Final line search alpha, max atom move = 1 2.68612e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48639 | 0.48639 | 0.48639 | 0.0 | 82.73 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 4.52 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 3.18 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.05536 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 338588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338588 -389.16885 -389.16885 -54.965025 172.13154 41.802462 -378.82908 -389.16885 0 338600 -389.17035 -389.17035 -20.960383 -84.715258 113.46263 -91.628516 -389.17035 0 338700 -389.17087 -389.17087 -1.8142214 -2.2825127 -0.037177495 -3.1229741 -389.17087 0 338800 -389.17089 -389.17089 -0.13729425 0.30760323 -0.35344653 -0.36603946 -389.17089 0 338900 -389.17089 -389.17089 0.03466439 -0.061724431 0.10743854 0.058279056 -389.17089 0 339000 -389.17089 -389.17089 0.0022768245 0.0096098766 -0.0060799427 0.0033005394 -389.17089 0 339100 -389.17089 -389.17089 0.0017610411 -5.290893e-05 0.0015337604 0.0038022719 -389.17089 0 339200 -389.17089 -389.17089 0.00011546961 0.00031812664 0.00013503782 -0.00010675563 -389.17089 0 339300 -389.17089 -389.17089 -1.0565561e-07 -1.0820737e-07 -7.004775e-08 -1.387117e-07 -389.17089 0 339400 -389.17089 -389.17089 -4.2653542e-08 1.7835475e-07 -4.0798069e-08 -2.6551731e-07 -389.17089 0 339500 -389.17089 -389.17089 8.4917647e-10 2.5448721e-09 8.7303471e-10 -8.7037737e-10 -389.17089 0 339520 -389.17089 -389.17089 -9.5354892e-10 -1.3512812e-09 -3.2615437e-09 1.7521781e-09 -389.17089 0 Loop time of 0.716358 on 1 procs for 932 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 = -389.168849075 -389.170885146 -389.170885146 Force two-norm initial, final = 0.532964 1.07209e-11 Force max component initial, final = 0.458584 3.9475e-12 Final line search alpha, max atom move = 1 3.9475e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59846 | 0.59846 | 0.59846 | 0.0 | 83.54 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 3.79 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 3.06 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.13 Other | | 0.06772 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 339520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339520 -389.22862 -389.22862 -98.830656 147.53867 21.294767 -465.32541 -389.22862 0 339600 -389.23157 -389.23157 -16.154616 -2.8712099 -13.56099 -32.031649 -389.23157 0 339700 -389.23162 -389.23162 -0.82368665 -4.8888841 2.2155673 0.20225685 -389.23162 0 339800 -389.23162 -389.23162 0.073547325 -0.014720272 -0.36497204 0.60033429 -389.23162 0 339900 -389.23162 -389.23162 0.0052749152 -0.011498085 0.074708378 -0.047385547 -389.23162 0 340000 -389.23162 -389.23162 0.049008242 0.060984187 0.065082355 0.020958183 -389.23162 0 340100 -389.23162 -389.23162 0.0039916446 0.040857735 -0.037154717 0.0082719163 -389.23162 0 340200 -389.23162 -389.23162 0.00045844535 -0.002345134 0.00077462898 0.002945841 -389.23162 0 340300 -389.23162 -389.23162 5.4200202e-05 5.1957426e-05 5.8569397e-05 5.2073784e-05 -389.23162 0 340400 -389.23162 -389.23162 -1.149797e-08 4.1662112e-08 -2.1158567e-07 1.3542964e-07 -389.23162 0 340459 -389.23162 -389.23162 3.9757138e-10 3.1766595e-09 -1.1640794e-09 -8.1986598e-10 -389.23162 0 Loop time of 0.716045 on 1 procs for 939 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228616907 -389.231619412 -389.231619412 Force two-norm initial, final = 0.624196 6.9982e-12 Force max component initial, final = 0.563183 3.84338e-12 Final line search alpha, max atom move = 1 3.84338e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5942 | 0.5942 | 0.5942 | 0.0 | 82.98 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 4.38 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 3.14 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.12 Other | | 0.06694 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 340459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340459 -389.29546 -389.29546 -195.48215 51.851832 -17.584718 -620.71356 -389.29546 0 340500 -389.29985 -389.29985 7.5425028 6.7289967 15.631708 0.26680341 -389.29985 0 340600 -389.3002 -389.3002 -0.22234251 -9.9336763 1.2323978 8.0342509 -389.3002 0 340700 -389.30021 -389.30021 -2.2914512 -0.23668677 -2.9930192 -3.6446475 -389.30021 0 340800 -389.30021 -389.30021 0.039119675 -0.093851487 -0.1917943 0.40300481 -389.30021 0 340900 -389.30021 -389.30021 0.0092087366 0.021357363 -0.0096367977 0.015905645 -389.30021 0 341000 -389.30021 -389.30021 0.00012649709 0.00010722869 9.2310389e-05 0.00017995218 -389.30021 0 341100 -389.30021 -389.30021 3.7696394e-08 9.6457708e-07 -3.6222526e-07 -4.8926264e-07 -389.30021 0 341200 -389.30021 -389.30021 5.2948883e-08 -1.7491407e-07 4.0036829e-07 -6.6607566e-08 -389.30021 0 341300 -389.30021 -389.30021 5.7525923e-11 -2.150674e-09 -1.8193691e-09 4.1426208e-09 -389.30021 0 341351 -389.30021 -389.30021 6.1024297e-09 5.3126658e-09 -7.4905851e-10 1.3743682e-08 -389.30021 0 Loop time of 0.669025 on 1 procs for 892 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 = -389.295460136 -389.300208886 -389.300208886 Force two-norm initial, final = 0.791096 1.79601e-11 Force max component initial, final = 0.751054 1.663e-11 Final line search alpha, max atom move = 1 1.663e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54767 | 0.54767 | 0.54767 | 0.0 | 81.86 Neigh | 0.038123 | 0.038123 | 0.038123 | 0.0 | 5.70 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 3.15 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.06119 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 98 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 : 341351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341351 -389.37151 -389.37151 -292.8683 -22.390456 -46.448802 -809.76565 -389.37151 0 341400 -389.3781 -389.3781 -14.383982 -27.464381 -51.510663 35.823097 -389.3781 0 341500 -389.37859 -389.37859 -3.2107464 -2.0028265 -6.9103176 -0.71909514 -389.37859 0 341600 -389.37861 -389.37861 -0.39738617 -0.045434688 -1.3415298 0.19480601 -389.37861 0 341700 -389.37861 -389.37861 -0.39066016 -0.94943782 1.4651918 -1.6877344 -389.37861 0 341800 -389.37861 -389.37861 0.03786867 0.053830104 -0.030672482 0.090448388 -389.37861 0 341900 -389.37861 -389.37861 0.065077661 0.082946425 0.05176245 0.060524108 -389.37861 0 342000 -389.37861 -389.37861 0.022476712 0.033724294 0.0054702587 0.028235585 -389.37861 0 342100 -389.37861 -389.37861 0.0007603226 0.0016969023 -0.00022560843 0.00080967391 -389.37861 0 342200 -389.37861 -389.37861 1.0188607e-07 2.1295188e-06 -2.2242199e-06 4.0035932e-07 -389.37861 0 342286 -389.37861 -389.37861 1.7744932e-09 2.2621227e-08 2.1777865e-08 -3.9075612e-08 -389.37861 0 Loop time of 0.726237 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 = -389.371512248 -389.378607714 -389.378607714 Force two-norm initial, final = 1.01949 6.80814e-11 Force max component initial, final = 0.979401 4.72618e-11 Final line search alpha, max atom move = 1 4.72618e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59303 | 0.59303 | 0.59303 | 0.0 | 81.66 Neigh | 0.04075 | 0.04075 | 0.04075 | 0.0 | 5.61 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 3.20 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.13 Other | | 0.0681 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 342286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342286 -389.45748 -389.45748 -341.97889 -34.136827 -48.643846 -943.15599 -389.45748 0 342300 -389.46402 -389.46402 67.545676 531.83197 133.10743 -462.30237 -389.46402 0 342400 -389.46603 -389.46603 -28.741901 -14.093033 -88.70814 16.575469 -389.46603 0 342500 -389.46616 -389.46616 0.13347749 -3.8790196 -3.1390446 7.4184967 -389.46616 0 342600 -389.46616 -389.46616 -0.29364777 1.7271247 -1.8571988 -0.75086913 -389.46616 0 342700 -389.46616 -389.46616 0.38261124 0.99741895 0.10993117 0.040483601 -389.46616 0 342800 -389.46616 -389.46616 0.37250725 0.75768007 0.18310746 0.17673422 -389.46616 0 342900 -389.46616 -389.46616 0.201257 0.34968499 -0.052153014 0.30623903 -389.46616 0 343000 -389.46616 -389.46616 0.18015788 1.1802862 0.11128336 -0.75109589 -389.46616 0 343100 -389.46616 -389.46616 0.016594653 0.017396613 0.022123411 0.010263936 -389.46616 0 343200 -389.46616 -389.46616 3.2443503e-05 3.5231396e-05 3.5108019e-05 2.6991096e-05 -389.46616 0 343300 -389.46616 -389.46616 2.5784563e-06 3.1822731e-06 1.7601134e-06 2.7929825e-06 -389.46616 0 343400 -389.46616 -389.46616 9.5933472e-09 -5.9070877e-08 2.2901593e-08 6.4949325e-08 -389.46616 0 343451 -389.46616 -389.46616 2.1312304e-08 1.9242609e-08 3.7885506e-08 6.8087964e-09 -389.46616 0 Loop time of 0.892966 on 1 procs for 1165 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 = -389.457475302 -389.466160707 -389.466160707 Force two-norm initial, final = 1.18065 5.2782e-11 Force max component initial, final = 1.14008 4.57674e-11 Final line search alpha, max atom move = 1 4.57674e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72632 | 0.72632 | 0.72632 | 0.0 | 81.34 Neigh | 0.053751 | 0.053751 | 0.053751 | 0.0 | 6.02 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 3.23 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.12 Other | | 0.08274 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343451 -389.54763 -389.54763 -317.16817 -4.0506676 -22.706552 -924.7473 -389.54763 0 343500 -389.55499 -389.55499 5.539725 88.688234 49.605473 -121.67453 -389.55499 0 343600 -389.55548 -389.55548 0.40261992 0.4136203 0.56283779 0.23140167 -389.55548 0 343700 -389.55548 -389.55548 0.87539958 0.46107666 2.1025878 0.062534317 -389.55548 0 343800 -389.55548 -389.55548 0.26563812 -0.50373516 0.57202471 0.7286248 -389.55548 0 343900 -389.55548 -389.55548 -0.51011526 -0.38775136 -0.48829778 -0.65429665 -389.55548 0 344000 -389.55548 -389.55548 0.17328671 -0.11409586 0.55082011 0.083135883 -389.55548 0 344100 -389.55548 -389.55548 0.029306472 0.035898169 -0.08557838 0.13759963 -389.55548 0 344200 -389.55548 -389.55548 -0.26938151 -0.22796776 -0.045867027 -0.53430976 -389.55548 0 344263 -389.55548 -389.55548 0.0010832879 -0.00034503502 0.0081949809 -0.0046000821 -389.55548 0 Loop time of 0.60088 on 1 procs for 812 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 = -389.547634756 -389.555483337 -389.555483337 Force two-norm initial, final = 1.15526 1.24915e-05 Force max component initial, final = 1.11712 9.89456e-06 Final line search alpha, max atom move = 1 9.89456e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49772 | 0.49772 | 0.49772 | 0.0 | 82.83 Neigh | 0.027835 | 0.027835 | 0.027835 | 0.0 | 4.63 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 3.15 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.12 Other | | 0.05553 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 344263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344263 -389.62853 -389.62853 -253.04078 4.1737 11.030646 -774.32668 -389.62853 0 344300 -389.63344 -389.63344 -19.220862 -34.667728 -47.683223 24.688364 -389.63344 0 344400 -389.6339 -389.6339 -0.46720411 -5.0285047 12.617627 -8.9907342 -389.6339 0 344500 -389.63392 -389.63392 4.3389948 3.4658862 7.2879507 2.2631475 -389.63392 0 344600 -389.63392 -389.63392 -1.4401575 -0.24172581 -3.5221543 -0.55659235 -389.63392 0 344700 -389.63392 -389.63392 -0.037427758 -0.26333336 0.24480135 -0.093751257 -389.63392 0 344800 -389.63392 -389.63392 0.089997405 0.38837822 -0.46428628 0.34590028 -389.63392 0 344900 -389.63392 -389.63392 0.02169321 -0.26000023 0.37858126 -0.053501395 -389.63392 0 345000 -389.63392 -389.63392 -0.038683376 -0.051543988 -0.034048612 -0.030457528 -389.63392 0 345100 -389.63392 -389.63392 -0.00049544155 -0.001418906 6.6159198e-05 -0.00013357784 -389.63392 0 345156 -389.63392 -389.63392 -7.506055e-06 8.2921076e-06 5.993471e-05 -9.0744982e-05 -389.63392 0 Loop time of 0.701004 on 1 procs for 893 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 = -389.628528269 -389.633923854 -389.633923854 Force two-norm initial, final = 0.969286 1.35227e-07 Force max component initial, final = 0.934902 1.09573e-07 Final line search alpha, max atom move = 1 1.09573e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55558 | 0.55558 | 0.55558 | 0.0 | 79.26 Neigh | 0.056012 | 0.056012 | 0.056012 | 0.0 | 7.99 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 3.38 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.06472 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 150 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 : 345156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345156 -389.68661 -389.68661 -195.79501 -49.906886 27.51852 -564.99666 -389.68661 0 345200 -389.68928 -389.68928 19.633273 3.1010384 34.975555 20.823226 -389.68928 0 345300 -389.6894 -389.6894 0.19883372 -0.054960193 0.14509682 0.50636453 -389.6894 0 345400 -389.68941 -389.68941 0.083611056 -0.72259953 -1.0454426 2.0188753 -389.68941 0 345500 -389.68941 -389.68941 0.010115191 0.045908157 -0.076973778 0.061411194 -389.68941 0 345600 -389.68941 -389.68941 0.0041967983 -0.016574079 0.011253715 0.017910759 -389.68941 0 345700 -389.68941 -389.68941 2.2666295e-05 2.1527286e-05 -1.0491233e-05 5.6962833e-05 -389.68941 0 345800 -389.68941 -389.68941 3.6455025e-07 5.1143265e-07 2.3362322e-07 3.4859489e-07 -389.68941 0 345880 -389.68941 -389.68941 -4.6224613e-08 -3.6835131e-08 -4.4345634e-08 -5.7493073e-08 -389.68941 0 Loop time of 0.526539 on 1 procs for 724 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68660986 -389.689405559 -389.689405559 Force two-norm initial, final = 0.711211 1.1028e-10 Force max component initial, final = 0.681896 6.93924e-11 Final line search alpha, max atom move = 1 6.93924e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43505 | 0.43505 | 0.43505 | 0.0 | 82.63 Neigh | 0.024278 | 0.024278 | 0.024278 | 0.0 | 4.61 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 3.18 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.13 Other | | 0.04964 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 345880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345880 -389.71332 -389.71332 -147.6872 -142.26175 29.940019 -330.73986 -389.71332 0 345900 -389.71404 -389.71404 -16.519978 -18.033296 -20.603932 -10.922708 -389.71404 0 346000 -389.71416 -389.71416 0.9414795 1.8274058 1.136552 -0.13951925 -389.71416 0 346100 -389.71416 -389.71416 0.55553846 0.43276202 0.69511075 0.53874259 -389.71416 0 346200 -389.71416 -389.71416 0.20074311 0.22347575 0.34482091 0.033932674 -389.71416 0 346300 -389.71416 -389.71416 0.0138043 0.0094958232 0.011617694 0.020299384 -389.71416 0 346347 -389.71416 -389.71416 1.9425394e-05 0.0014954628 -0.0067804659 0.0053432793 -389.71416 0 Loop time of 0.361536 on 1 procs for 467 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 = -389.713322612 -389.714158589 -389.714158589 Force two-norm initial, final = 0.447788 1.07245e-05 Force max component initial, final = 0.399061 8.17931e-06 Final line search alpha, max atom move = 1 8.17931e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28851 | 0.28851 | 0.28851 | 0.0 | 79.80 Neigh | 0.028171 | 0.028171 | 0.028171 | 0.0 | 7.79 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 3.26 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.13 Other | | 0.03251 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 346347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346347 -389.70573 -389.70573 -84.558066 -220.50678 39.725356 -72.892773 -389.70573 0 346400 -389.70576 -389.70576 -2.0644785 2.6927592 -2.7804651 -6.1057298 -389.70576 0 346500 -389.70576 -389.70576 -0.1173189 -0.098554097 -0.10864631 -0.14475628 -389.70576 0 346600 -389.70576 -389.70576 -0.2812811 -0.61949719 0.13728558 -0.36163168 -389.70576 0 346700 -389.70576 -389.70576 -0.031718946 -0.030277786 1.7053425 -1.7702216 -389.70576 0 346780 -389.70576 -389.70576 0.0084647607 0.026651637 -0.0051460404 0.0038886856 -389.70576 0 Loop time of 0.299864 on 1 procs for 433 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705726149 -389.705759367 -389.705759367 Force two-norm initial, final = 0.284362 4.0706e-05 Force max component initial, final = 0.266007 3.21523e-05 Final line search alpha, max atom move = 1 3.21523e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25859 | 0.25859 | 0.25859 | 0.0 | 86.24 Neigh | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.83 Comm | 0.0091479 | 0.0091479 | 0.0091479 | 0.0 | 3.05 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.13 Other | | 0.02916 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 346780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346780 -389.66679 -389.66679 1.6635828 -256.41 60.154052 201.2467 -389.66679 0 346800 -389.66734 -389.66734 3.6813868 1.3017015 20.894728 -11.152269 -389.66734 0 346900 -389.6674 -389.6674 -1.0352159 -1.5050773 -4.0612361 2.4606658 -389.6674 0 347000 -389.6674 -389.6674 -0.44661874 -1.4113584 0.24696576 -0.17546358 -389.6674 0 347100 -389.6674 -389.6674 -0.2883602 -0.34287434 -0.21419058 -0.30801568 -389.6674 0 347200 -389.6674 -389.6674 0.026907134 0.040889319 0.012526512 0.027305571 -389.6674 0 347300 -389.6674 -389.6674 -0.0005373816 -0.00039660357 -0.00075926512 -0.0004562761 -389.6674 0 347400 -389.6674 -389.6674 6.3525707e-06 9.9970161e-06 3.4424043e-06 5.6182917e-06 -389.6674 0 347500 -389.6674 -389.6674 -3.9413866e-07 -5.0215333e-07 -1.1564588e-06 4.7619615e-07 -389.6674 0 347538 -389.6674 -389.6674 -2.1785373e-08 -3.0680851e-08 -1.6682843e-08 -1.7992424e-08 -389.6674 0 Loop time of 0.564747 on 1 procs for 758 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.666791891 -389.667398747 -389.667398747 Force two-norm initial, final = 0.412589 9.06192e-11 Force max component initial, final = 0.309292 3.70163e-11 Final line search alpha, max atom move = 1 3.70163e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47631 | 0.47631 | 0.47631 | 0.0 | 84.34 Neigh | 0.01517 | 0.01517 | 0.01517 | 0.0 | 2.69 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.06 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.15 Other | | 0.05499 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347538 -389.60531 -389.60531 100.58103 -241.22003 83.749957 459.21318 -389.60531 0 347600 -389.60743 -389.60743 -6.3185512 -9.2459533 -17.07146 7.3617594 -389.60743 0 347700 -389.60746 -389.60746 0.55793927 0.65898274 0.82825271 0.18658235 -389.60746 0 347800 -389.60746 -389.60746 -0.03758554 -0.15846826 -0.0324167 0.078128335 -389.60746 0 347900 -389.60746 -389.60746 -0.058514572 -0.044275591 -0.054191624 -0.077076502 -389.60746 0 348000 -389.60746 -389.60746 -0.00019095476 -0.00037203042 -0.00071387521 0.00051304134 -389.60746 0 348100 -389.60746 -389.60746 -9.9770559e-05 -5.0327298e-05 -6.6262588e-05 -0.00018272179 -389.60746 0 348200 -389.60746 -389.60746 -2.1200408e-08 -5.2373373e-09 -3.7133863e-08 -2.1230024e-08 -389.60746 0 348237 -389.60746 -389.60746 3.3743094e-08 1.3850001e-09 -1.5270536e-08 1.1511482e-07 -389.60746 0 Loop time of 0.527955 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605314156 -389.607460321 -389.607460321 Force two-norm initial, final = 0.660233 1.42913e-10 Force max component initial, final = 0.55394 1.38848e-10 Final line search alpha, max atom move = 1 1.38848e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44323 | 0.44323 | 0.44323 | 0.0 | 83.95 Neigh | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.05 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.13 Other | | 0.0512 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 348237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348237 -389.55667 -389.55667 231.55883 66.694991 59.281142 568.70035 -389.55667 0 348300 -389.55921 -389.55921 -4.9353303 -22.686226 11.582564 -3.7023283 -389.55921 0 348400 -389.55928 -389.55928 0.43975599 0.036364466 -0.10112994 1.3840334 -389.55928 0 348500 -389.55928 -389.55928 0.050690845 0.34891693 -0.40954646 0.21270207 -389.55928 0 348600 -389.55928 -389.55928 -1.013066 -0.88704606 -0.21518092 -1.936971 -389.55928 0 348700 -389.55928 -389.55928 -0.014136952 -0.0030078144 -0.018427856 -0.020975185 -389.55928 0 348800 -389.55928 -389.55928 0.0012820939 -0.0035154601 0.0021692875 0.0051924544 -389.55928 0 348900 -389.55928 -389.55928 -0.00095895687 0.0021470684 -0.0021388759 -0.0028850631 -389.55928 0 349000 -389.55928 -389.55928 0.00033215571 0.00015618195 0.00047540428 0.0003648809 -389.55928 0 349087 -389.55928 -389.55928 -9.13033e-10 -4.0841784e-10 -5.7795148e-10 -1.7527297e-09 -389.55928 0 Loop time of 0.628198 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556666615 -389.559282689 -389.559282689 Force two-norm initial, final = 0.720583 4.72428e-11 Force max component initial, final = 0.686133 1.17475e-11 Final line search alpha, max atom move = 1 1.17475e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51723 | 0.51723 | 0.51723 | 0.0 | 82.34 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 4.89 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 3.22 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.05911 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 349087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349087 -389.47997 -389.47997 213.20786 -160.41045 79.507283 720.52675 -389.47997 0 349100 -389.48352 -389.48352 -151.37274 57.919324 -109.56454 -402.473 -389.48352 0 349200 -389.4845 -389.4845 1.1331298 1.3414082 1.2956855 0.76229589 -389.4845 0 349300 -389.4845 -389.4845 0.17681213 -1.6731976 -0.39439581 2.5980298 -389.4845 0 349400 -389.4845 -389.4845 -0.76458899 -1.8985625 0.24412656 -0.63933101 -389.4845 0 349500 -389.4845 -389.4845 0.069419496 0.11773748 0.044891331 0.045629681 -389.4845 0 349600 -389.4845 -389.4845 0.12208731 0.17422712 0.044251269 0.14778353 -389.4845 0 349700 -389.4845 -389.4845 0.060435801 0.072052625 0.062477383 0.046777395 -389.4845 0 349800 -389.4845 -389.4845 0.0019065514 0.038006848 0.13293685 -0.16522404 -389.4845 0 349900 -389.4845 -389.4845 -0.00019279727 -0.00021787619 -0.00096240247 0.00060188684 -389.4845 0 350000 -389.4845 -389.4845 -5.5189007e-05 -6.3251373e-05 -3.4284963e-05 -6.8030687e-05 -389.4845 0 350100 -389.4845 -389.4845 -1.9537808e-07 2.7025511e-07 -2.6732605e-07 -5.8906331e-07 -389.4845 0 350134 -389.4845 -389.4845 4.6965117e-07 4.3793377e-07 6.5878967e-07 3.1223007e-07 -389.4845 0 Loop time of 0.767276 on 1 procs for 1047 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 = -389.479967123 -389.484499486 -389.484499486 Force two-norm initial, final = 0.932229 1.02835e-09 Force max component initial, final = 0.869598 7.95329e-10 Final line search alpha, max atom move = 1 7.95329e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6423 | 0.6423 | 0.6423 | 0.0 | 83.71 Neigh | 0.027114 | 0.027114 | 0.027114 | 0.0 | 3.53 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 3.09 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.13 Other | | 0.07296 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 350134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350134 -389.40866 -389.40866 258.78128 -87.109404 90.03819 773.41505 -389.40866 0 350200 -389.41355 -389.41355 82.458816 4.1609607 123.83298 119.3825 -389.41355 0 350300 -389.41369 -389.41369 1.4923255 2.5558189 3.6360495 -1.7148919 -389.41369 0 350400 -389.41369 -389.41369 -0.32392037 -0.64585432 -0.75262766 0.42672086 -389.41369 0 350500 -389.41369 -389.41369 0.42747352 0.65397304 0.19039943 0.43804809 -389.41369 0 350600 -389.41369 -389.41369 0.0015959753 0.0028423703 0.0026925357 -0.00074698021 -389.41369 0 350700 -389.41369 -389.41369 -0.00033923181 -0.00052180275 -0.00026781779 -0.00022807489 -389.41369 0 350800 -389.41369 -389.41369 1.6453063e-06 4.122286e-06 -2.2339631e-06 3.0475959e-06 -389.41369 0 350900 -389.41369 -389.41369 -1.157839e-09 -2.3685433e-09 -1.8638703e-09 7.5889669e-10 -389.41369 0 350932 -389.41369 -389.41369 -1.5042501e-08 -1.8749175e-08 2.6755558e-09 -2.9053883e-08 -389.41369 0 Loop time of 0.598684 on 1 procs for 798 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 = -389.408662889 -389.413691214 -389.413691214 Force two-norm initial, final = 0.982282 4.25068e-11 Force max component initial, final = 0.933768 3.5077e-11 Final line search alpha, max atom move = 1 3.5077e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48984 | 0.48984 | 0.48984 | 0.0 | 81.82 Neigh | 0.033033 | 0.033033 | 0.033033 | 0.0 | 5.52 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 3.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.05578 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 350932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350932 -389.349 -389.349 270.64271 -23.058967 89.353304 745.63378 -389.349 0 351000 -389.35353 -389.35353 5.3354385 2.6883969 2.422339 10.89558 -389.35353 0 351100 -389.35361 -389.35361 0.062194777 -0.89819816 1.9297838 -0.84500134 -389.35361 0 351200 -389.35361 -389.35361 0.087667924 0.054738859 0.49673807 -0.28847315 -389.35361 0 351300 -389.35361 -389.35361 0.0055432206 0.0090786616 0.0023133777 0.0052376224 -389.35361 0 351400 -389.35361 -389.35361 9.5651926e-08 4.2621183e-07 -7.931041e-07 6.5384805e-07 -389.35361 0 351500 -389.35361 -389.35361 -3.1184658e-08 -4.6627018e-08 -1.8900556e-08 -2.8026401e-08 -389.35361 0 351512 -389.35361 -389.35361 -8.9163987e-09 -2.0599273e-08 -2.8395892e-09 -3.3103343e-09 -389.35361 0 Loop time of 0.441459 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348999778 -389.353613457 -389.353613457 Force two-norm initial, final = 0.940471 4.06131e-11 Force max component initial, final = 0.900622 2.48929e-11 Final line search alpha, max atom move = 1 2.48929e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35405 | 0.35405 | 0.35405 | 0.0 | 80.20 Neigh | 0.031308 | 0.031308 | 0.031308 | 0.0 | 7.09 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.12 Other | | 0.04085 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 351512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351512 -389.30368 -389.30368 237.93512 -12.297981 69.926796 656.17656 -389.30368 0 351600 -389.30716 -389.30716 -2.14074 -1.8937239 0.62859794 -5.1570942 -389.30716 0 351700 -389.3072 -389.3072 1.4315887 0.38889658 0.75516357 3.1507058 -389.3072 0 351800 -389.3072 -389.3072 0.16347181 -0.15678021 1.4384324 -0.79123682 -389.3072 0 351900 -389.3072 -389.3072 -0.049472298 -1.1181216 0.27778395 0.69192077 -389.3072 0 352000 -389.3072 -389.3072 0.0078406299 0.016818774 0.050964128 -0.044261012 -389.3072 0 352046 -389.3072 -389.3072 0.022584068 -0.008353259 0.057550465 0.018554997 -389.3072 0 Loop time of 0.395954 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303680584 -389.307198096 -389.307198096 Force two-norm initial, final = 0.824556 7.53574e-05 Force max component initial, final = 0.792937 6.9573e-05 Final line search alpha, max atom move = 1 6.9573e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31521 | 0.31521 | 0.31521 | 0.0 | 79.61 Neigh | 0.031385 | 0.031385 | 0.031385 | 0.0 | 7.93 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 3.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.13 Other | | 0.03554 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 352046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352046 -389.27174 -389.27174 179.23758 -32.241194 40.498857 529.45508 -389.27174 0 352100 -389.27387 -389.27387 -7.4732015 -12.817509 4.2853917 -13.887487 -389.27387 0 352200 -389.27398 -389.27398 1.9518799 2.4601015 2.9203825 0.47515561 -389.27398 0 352300 -389.27398 -389.27398 -0.035353178 -0.058465464 0.0085878459 -0.056181915 -389.27398 0 352400 -389.27398 -389.27398 0.0072091795 0.007146191 -0.0021718309 0.016653178 -389.27398 0 352500 -389.27398 -389.27398 -0.00023279564 0.00055763728 -0.00016844458 -0.0010875796 -389.27398 0 352576 -389.27398 -389.27398 -1.1877415e-05 7.311304e-06 5.4760558e-05 -9.7704106e-05 -389.27398 0 Loop time of 0.407421 on 1 procs for 530 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 = -389.271736328 -389.273978582 -389.273978582 Force two-norm initial, final = 0.66331 1.78745e-07 Force max component initial, final = 0.640069 1.18116e-07 Final line search alpha, max atom move = 1 1.18116e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33168 | 0.33168 | 0.33168 | 0.0 | 81.41 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 5.95 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.21 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.13 Other | | 0.03779 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 352576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352576 -389.25179 -389.25179 144.67071 10.024569 21.498966 402.48859 -389.25179 0 352600 -389.25286 -389.25286 -15.992911 -16.049866 -14.158054 -17.770814 -389.25286 0 352700 -389.25306 -389.25306 -0.45487661 -0.17538419 0.11922267 -1.3084683 -389.25306 0 352800 -389.25306 -389.25306 -0.10807231 -0.22270049 -0.47355718 0.37204073 -389.25306 0 352900 -389.25306 -389.25306 -0.003716236 0.070352201 -0.10159746 0.020096554 -389.25306 0 353000 -389.25306 -389.25306 -0.02687042 -0.035259129 -0.031283333 -0.014068799 -389.25306 0 353100 -389.25306 -389.25306 -3.5096006e-05 -0.0007453029 0.0010007909 -0.00036077597 -389.25306 0 353200 -389.25306 -389.25306 8.2869069e-06 1.9988878e-05 2.462428e-05 -1.9752438e-05 -389.25306 0 353242 -389.25306 -389.25306 5.9594864e-06 -3.8961713e-06 2.6860022e-05 -5.0853913e-06 -389.25306 0 Loop time of 0.481506 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 = -389.251788808 -389.253060586 -389.253060586 Force two-norm initial, final = 0.502069 3.42867e-08 Force max component initial, final = 0.486735 3.24908e-08 Final line search alpha, max atom move = 1 3.24908e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39898 | 0.39898 | 0.39898 | 0.0 | 82.86 Neigh | 0.02195 | 0.02195 | 0.02195 | 0.0 | 4.56 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 3.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.04468 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 353242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353242 -389.24288 -389.24288 118.66887 74.238576 12.010339 269.7577 -389.24288 0 353300 -389.24342 -389.24342 -7.0218064 -10.935641 -8.9600151 -1.1697637 -389.24342 0 353400 -389.24344 -389.24344 -0.15472432 -0.31249268 -0.47395893 0.32227866 -389.24344 0 353500 -389.24344 -389.24344 -1.1356482 -0.95177964 -1.3785584 -1.0766066 -389.24344 0 353600 -389.24344 -389.24344 0.007877468 0.1088574 -0.08508903 -0.00013596492 -389.24344 0 353700 -389.24344 -389.24344 0.011217335 0.022757491 0.040890368 -0.029995852 -389.24344 0 353800 -389.24344 -389.24344 0.018935974 0.016826431 0.031822801 0.0081586921 -389.24344 0 353900 -389.24344 -389.24344 0.00013003277 0.00010297905 0.00034700206 -5.9882801e-05 -389.24344 0 354000 -389.24344 -389.24344 -1.8524617e-05 -1.5480679e-05 -2.3573097e-05 -1.6520075e-05 -389.24344 0 354100 -389.24344 -389.24344 -8.5382335e-09 -6.3184824e-09 -1.038854e-08 -8.9076782e-09 -389.24344 0 354108 -389.24344 -389.24344 1.1601749e-09 7.8407847e-09 1.3118957e-09 -5.6721556e-09 -389.24344 0 Loop time of 0.650684 on 1 procs for 866 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 = -389.242879831 -389.243443843 -389.243443843 Force two-norm initial, final = 0.347748 1.75203e-11 Force max component initial, final = 0.326304 9.48571e-12 Final line search alpha, max atom move = 1 9.48571e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54041 | 0.54041 | 0.54041 | 0.0 | 83.05 Neigh | 0.027535 | 0.027535 | 0.027535 | 0.0 | 4.23 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 3.15 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.13 Other | | 0.06127 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 354108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354108 -389.24216 -389.24216 57.251711 55.648103 1.0823975 115.02463 -389.24216 0 354200 -389.24225 -389.24225 -0.36185167 -0.70778092 -0.17320783 -0.20456626 -389.24225 0 354300 -389.24225 -389.24225 -0.037032546 -0.12674443 0.020633288 -0.0049864971 -389.24225 0 354400 -389.24225 -389.24225 -0.0012468554 -0.0084021573 0.00097021343 0.0036913776 -389.24225 0 354500 -389.24225 -389.24225 -1.614044e-05 -2.0151655e-05 0.00010720569 -0.00013547535 -389.24225 0 354600 -389.24225 -389.24225 1.8368023e-07 1.6610906e-06 3.5771606e-07 -1.467766e-06 -389.24225 0 354700 -389.24225 -389.24225 2.0725008e-08 2.3459817e-08 -1.7384454e-08 5.6099661e-08 -389.24225 0 354766 -389.24225 -389.24225 1.2554477e-08 2.3428299e-08 1.249328e-08 1.7418519e-09 -389.24225 0 Loop time of 0.49295 on 1 procs for 658 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 = -389.242155941 -389.242253118 -389.242253118 Force two-norm initial, final = 0.157785 3.61924e-11 Force max component initial, final = 0.139162 2.83462e-11 Final line search alpha, max atom move = 1 2.83462e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.42201 | 0.42201 | 0.0 | 85.61 Neigh | 0.0085721 | 0.0085721 | 0.0085721 | 0.0 | 1.74 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 2.97 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.13 Other | | 0.04697 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 354766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354766 -389.24707 -389.24707 -24.994434 -18.245684 -12.801713 -43.935904 -389.24707 0 354800 -389.24709 -389.24709 7.7835081 11.433517 2.8831237 9.0338838 -389.24709 0 354900 -389.24709 -389.24709 -0.14104 -0.62338479 0.049537642 0.15072714 -389.24709 0 355000 -389.24709 -389.24709 -0.081811826 0.16018264 -0.37079361 -0.034824512 -389.24709 0 355100 -389.24709 -389.24709 0.30103585 0.1160435 0.41621461 0.37084946 -389.24709 0 355200 -389.24709 -389.24709 -0.0065975525 -0.0071574052 0.0077263269 -0.020361579 -389.24709 0 355201 -389.24709 -389.24709 -0.03181206 -0.032614916 -0.063114431 0.00029316618 -389.24709 0 Loop time of 0.334858 on 1 procs for 435 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247067764 -389.247091201 -389.247091201 Force two-norm initial, final = 0.0622034 8.85837e-05 Force max component initial, final = 0.0531603 7.63627e-05 Final line search alpha, max atom move = 1 7.63627e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28487 | 0.28487 | 0.28487 | 0.0 | 85.07 Neigh | 0.007019 | 0.007019 | 0.007019 | 0.0 | 2.10 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 3.00 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.12 Other | | 0.03243 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 355201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355201 -389.25898 -389.25898 -84.868509 -50.772102 -21.684202 -182.14922 -389.25898 0 355300 -389.25931 -389.25931 0.17338507 -0.50803356 0.39929175 0.62889701 -389.25931 0 355400 -389.25931 -389.25931 0.22645133 0.26141265 -0.28407164 0.70201298 -389.25931 0 355500 -389.25931 -389.25931 0.51814765 0.51769466 0.24071256 0.79603574 -389.25931 0 355600 -389.25931 -389.25931 -0.28969277 -0.41133651 -0.32450353 -0.13323827 -389.25931 0 355700 -389.25931 -389.25931 -0.70286734 -0.81581967 -1.1045932 -0.18818912 -389.25931 0 355800 -389.25931 -389.25931 -0.14762959 0.048791038 -0.25647555 -0.23520425 -389.25931 0 355900 -389.25931 -389.25931 -0.14832551 -0.20214675 -0.28118531 0.038355521 -389.25931 0 355944 -389.25931 -389.25931 -0.036969604 -0.033473616 -0.05319752 -0.024237676 -389.25931 0 Loop time of 0.536651 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258983474 -389.259308384 -389.259308384 Force two-norm initial, final = 0.238485 9.27603e-05 Force max component initial, final = 0.220383 6.43547e-05 Final line search alpha, max atom move = 1 6.43547e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4573 | 0.4573 | 0.4573 | 0.0 | 85.21 Neigh | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.34 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 2.97 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05003 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 355944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355944 -389.28071 -389.28071 -100.40123 0.397038 -25.303767 -276.29697 -389.28071 0 356000 -389.28146 -389.28146 -12.660036 -0.52020518 -19.334363 -18.12554 -389.28146 0 356100 -389.28149 -389.28149 0.41639897 0.70301168 -1.7772422 2.3234274 -389.28149 0 356200 -389.28149 -389.28149 0.091102984 0.10229135 0.046746711 0.12427089 -389.28149 0 356300 -389.28149 -389.28149 0.005221075 -0.063463812 0.05224219 0.026884847 -389.28149 0 356400 -389.28149 -389.28149 0.0046256764 0.0078250482 0.0065990891 -0.00054710813 -389.28149 0 356500 -389.28149 -389.28149 0.0001848991 -0.00059373442 -0.00020275848 0.0013511902 -389.28149 0 356600 -389.28149 -389.28149 7.2335784e-05 0.0001110725 8.9291959e-05 1.6642896e-05 -389.28149 0 356700 -389.28149 -389.28149 2.3715711e-07 -3.4973866e-06 -2.2444639e-06 6.4533219e-06 -389.28149 0 356774 -389.28149 -389.28149 7.2110839e-08 5.2340246e-08 1.0020223e-07 6.3790042e-08 -389.28149 0 Loop time of 0.600687 on 1 procs for 830 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 = -389.280706433 -389.281486567 -389.281486567 Force two-norm initial, final = 0.349386 1.58476e-10 Force max component initial, final = 0.334247 1.21196e-10 Final line search alpha, max atom move = 1 1.21196e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5059 | 0.5059 | 0.5059 | 0.0 | 84.22 Neigh | 0.019243 | 0.019243 | 0.019243 | 0.0 | 3.20 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 3.09 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05608 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356774 -389.3126 -389.3126 -100.69221 63.712647 -33.038401 -332.75088 -389.3126 0 356800 -389.31368 -389.31368 -38.271867 -91.248764 -33.379241 9.8124035 -389.31368 0 356900 -389.31385 -389.31385 3.5521212 6.6083862 8.4977154 -4.4497378 -389.31385 0 357000 -389.31386 -389.31386 0.18069565 0.46206551 -2.0805092 2.1605306 -389.31386 0 357100 -389.31386 -389.31386 0.43059585 0.69869495 0.46629242 0.12680018 -389.31386 0 357200 -389.31386 -389.31386 0.039190486 0.10305031 -0.015881344 0.030402494 -389.31386 0 357300 -389.31386 -389.31386 -0.014633058 0.011571864 -0.016462471 -0.039008568 -389.31386 0 357400 -389.31386 -389.31386 -2.4448158e-05 -2.3035265e-05 -4.65198e-05 -3.7894091e-06 -389.31386 0 357500 -389.31386 -389.31386 5.8020534e-08 -2.1596386e-07 8.6242738e-08 3.0378272e-07 -389.31386 0 357523 -389.31386 -389.31386 -1.2939383e-06 -1.2726873e-06 -1.3986331e-06 -1.2104945e-06 -389.31386 0 Loop time of 0.596785 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312597184 -389.313861534 -389.313861534 Force two-norm initial, final = 0.430822 3.91435e-09 Force max component initial, final = 0.402468 1.69136e-09 Final line search alpha, max atom move = 1 1.69136e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48056 | 0.48056 | 0.48056 | 0.0 | 80.53 Neigh | 0.041632 | 0.041632 | 0.041632 | 0.0 | 6.98 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 3.22 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.05452 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357523 -389.35377 -389.35377 -125.6472 60.672474 -52.187747 -385.42632 -389.35377 0 357600 -389.35563 -389.35563 0.02068645 -3.1038288 5.5784022 -2.4125141 -389.35563 0 357700 -389.35566 -389.35566 -3.0680183 -4.6117087 -3.2762885 -1.3160577 -389.35566 0 357800 -389.35566 -389.35566 1.03188 0.98906484 1.0781605 1.0284148 -389.35566 0 357900 -389.35566 -389.35566 -0.042162251 -0.010135979 -0.044741336 -0.071609438 -389.35566 0 358000 -389.35566 -389.35566 -0.030253349 -0.05283492 -0.032590232 -0.0053348963 -389.35566 0 358100 -389.35566 -389.35566 -0.014405225 -0.032582472 0.029184257 -0.039817461 -389.35566 0 358200 -389.35566 -389.35566 -0.030359498 -0.036120906 -0.028019961 -0.026937627 -389.35566 0 358276 -389.35566 -389.35566 0.0075920589 0.10244214 -0.067969544 -0.011696418 -389.35566 0 Loop time of 0.559804 on 1 procs for 753 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 = -389.353766709 -389.355661191 -389.355661191 Force two-norm initial, final = 0.501604 0.000149936 Force max component initial, final = 0.466085 0.000123846 Final line search alpha, max atom move = 1 0.000123846 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46878 | 0.46878 | 0.46878 | 0.0 | 83.74 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 3.86 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 3.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.13 Other | | 0.05154 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 61 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 : 358276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358276 -389.404 -389.404 -158.03186 42.183896 -70.334061 -445.94541 -389.404 0 358300 -389.40635 -389.40635 15.058324 21.143276 19.699327 4.3323688 -389.40635 0 358400 -389.40664 -389.40664 -3.369327 1.2756465 -7.505784 -3.8778435 -389.40664 0 358500 -389.40665 -389.40665 -0.40827391 -0.41972417 -0.4718597 -0.33323786 -389.40665 0 358600 -389.40665 -389.40665 -0.011958429 0.23001824 -0.083764656 -0.18212888 -389.40665 0 358700 -389.40665 -389.40665 -0.11245398 -0.051296423 -0.25210464 -0.033960887 -389.40665 0 358800 -389.40665 -389.40665 0.00035140817 0.00094599663 0.0036187624 -0.0035105345 -389.40665 0 358900 -389.40665 -389.40665 -5.503923e-06 -8.2230928e-05 -3.6172155e-05 0.00010189131 -389.40665 0 359000 -389.40665 -389.40665 -7.5858214e-08 1.4026007e-06 3.8916839e-07 -2.0193437e-06 -389.40665 0 359092 -389.40665 -389.40665 1.7570629e-08 2.4755124e-08 1.3584406e-08 1.4372358e-08 -389.40665 0 Loop time of 0.600931 on 1 procs for 816 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 = -389.404000746 -389.406646127 -389.406646127 Force two-norm initial, final = 0.578837 4.25886e-11 Force max component initial, final = 0.539135 2.99181e-11 Final line search alpha, max atom move = 1 2.99181e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50036 | 0.50036 | 0.50036 | 0.0 | 83.26 Neigh | 0.0262 | 0.0262 | 0.0262 | 0.0 | 4.36 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.05471 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 359092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359092 -389.46225 -389.46225 -177.6457 60.089774 -73.755218 -519.27165 -389.46225 0 359100 -389.46445 -389.46445 -26.258591 -40.876205 6.4783933 -44.377961 -389.46445 0 359200 -389.46558 -389.46558 13.903921 3.5120114 4.862643 33.337107 -389.46558 0 359300 -389.46564 -389.46564 -1.5911965 -2.1340248 -1.0304426 -1.6091222 -389.46564 0 359400 -389.46564 -389.46564 0.32149511 -0.23104538 0.31646385 0.87906686 -389.46564 0 359500 -389.46564 -389.46564 -0.32416144 -0.40192443 -0.93253335 0.36197346 -389.46564 0 359600 -389.46564 -389.46564 0.01860293 0.02163499 0.026551344 0.0076224551 -389.46564 0 359700 -389.46564 -389.46564 -0.0004773319 -0.00067749679 -0.00072332682 -3.1172093e-05 -389.46564 0 359800 -389.46564 -389.46564 -1.7414838e-07 -3.2420861e-07 -3.1201965e-07 1.1378312e-07 -389.46564 0 359900 -389.46564 -389.46564 -1.0089743e-09 -6.5681424e-09 -1.7490434e-09 5.2902628e-09 -389.46564 0 359947 -389.46564 -389.46564 -1.4856722e-08 -1.6542292e-08 -1.6046609e-08 -1.1981264e-08 -389.46564 0 Loop time of 0.679519 on 1 procs for 855 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 = -389.46225088 -389.465642354 -389.465642354 Force two-norm initial, final = 0.669658 4.33243e-11 Force max component initial, final = 0.627591 1.99848e-11 Final line search alpha, max atom move = 1 1.99848e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54916 | 0.54916 | 0.54916 | 0.0 | 80.82 Neigh | 0.045837 | 0.045837 | 0.045837 | 0.0 | 6.75 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 3.18 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.12 Other | | 0.06192 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 116 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 : 359947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359947 -389.52566 -389.52566 -181.42457 98.476547 -63.873592 -578.87666 -389.52566 0 360000 -389.52929 -389.52929 -3.5314996 -17.929602 -30.398423 37.733526 -389.52929 0 360100 -389.52949 -389.52949 3.1173995 4.4815704 3.3252312 1.5453967 -389.52949 0 360200 -389.52949 -389.52949 -0.3612548 -3.643049 -2.2797638 4.8390483 -389.52949 0 360300 -389.52949 -389.52949 0.377794 0.75201684 -0.37276613 0.75413129 -389.52949 0 360400 -389.52949 -389.52949 -0.016480637 0.014536765 -0.031319362 -0.032659315 -389.52949 0 360500 -389.52949 -389.52949 -0.00026849829 -0.00026301453 -0.00028361815 -0.0002588622 -389.52949 0 360600 -389.52949 -389.52949 -1.3157312e-05 -8.0306855e-05 -8.9946321e-06 4.9829552e-05 -389.52949 0 360700 -389.52949 -389.52949 6.3234307e-08 -1.2555034e-07 5.0778555e-07 -1.9253228e-07 -389.52949 0 360748 -389.52949 -389.52949 4.3411354e-09 -1.6178323e-08 -7.6160966e-09 3.6817826e-08 -389.52949 0 Loop time of 0.616536 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 = -389.525659022 -389.529494962 -389.529494962 Force two-norm initial, final = 0.743144 5.5676e-11 Force max component initial, final = 0.699377 4.44838e-11 Final line search alpha, max atom move = 1 4.44838e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 82.33 Neigh | 0.032863 | 0.032863 | 0.032863 | 0.0 | 5.33 Comm | 0.019158 | 0.019158 | 0.019158 | 0.0 | 3.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.12 Other | | 0.05604 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 360748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360748 -389.58889 -389.58889 -159.48676 134.3364 -47.980894 -564.8158 -389.58889 0 360800 -389.59206 -389.59206 18.103624 23.282929 17.253937 13.774005 -389.59206 0 360900 -389.59226 -389.59226 1.4632143 -8.5531599 10.181286 2.7615164 -389.59226 0 361000 -389.59226 -389.59226 0.15746022 3.3620191 -1.8190033 -1.0706352 -389.59226 0 361100 -389.59226 -389.59226 1.056881 1.8821929 0.25294598 1.0355043 -389.59226 0 361200 -389.59226 -389.59226 0.39146505 0.45529267 0.65930549 0.059796997 -389.59226 0 361300 -389.59226 -389.59226 0.2577182 -0.20206734 0.0046362677 0.97058567 -389.59226 0 361400 -389.59226 -389.59226 0.093327454 0.25061471 -0.15741493 0.18678259 -389.59226 0 361500 -389.59226 -389.59226 0.016479802 -0.001020669 0.028853004 0.021607071 -389.59226 0 361600 -389.59226 -389.59226 -8.8184766e-06 -2.3236105e-05 3.1258948e-06 -6.3452196e-06 -389.59226 0 361700 -389.59226 -389.59226 1.0567386e-05 1.6003994e-05 1.7783299e-05 -2.0851363e-06 -389.59226 0 361767 -389.59226 -389.59226 -1.9921692e-09 1.3477161e-08 -4.5790975e-09 -1.4874571e-08 -389.59226 0 Loop time of 0.81837 on 1 procs for 1019 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 = -389.588888126 -389.592263348 -389.592263348 Force two-norm initial, final = 0.729189 6.71063e-11 Force max component initial, final = 0.682127 1.79654e-11 Final line search alpha, max atom move = 1 1.79654e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66286 | 0.66286 | 0.66286 | 0.0 | 81.00 Neigh | 0.054517 | 0.054517 | 0.054517 | 0.0 | 6.66 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.13 Other | | 0.07428 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 137 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 : 361767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361767 -389.64285 -389.64285 -107.58673 152.15368 -31.547792 -443.36608 -389.64285 0 361800 -389.64466 -389.64466 -68.318661 -38.002729 -61.595941 -105.35731 -389.64466 0 361900 -389.64481 -389.64481 -19.188116 -4.5125132 -35.990511 -17.061324 -389.64481 0 362000 -389.64482 -389.64482 -0.10099974 2.0098322 -0.40706787 -1.9057636 -389.64482 0 362100 -389.64482 -389.64482 0.64746235 2.3040589 -1.2590194 0.89734761 -389.64482 0 362200 -389.64482 -389.64482 0.012517261 0.085374903 -0.024280631 -0.023542489 -389.64482 0 362300 -389.64482 -389.64482 -9.2666959e-05 -9.8819264e-05 -0.00023756214 5.838053e-05 -389.64482 0 362307 -389.64482 -389.64482 0.00019689474 0.0010781521 0.00044074405 -0.00092821192 -389.64482 0 Loop time of 0.434832 on 1 procs for 540 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.642851244 -389.644816771 -389.644816771 Force two-norm initial, final = 0.586216 2.22039e-06 Force max component initial, final = 0.535271 1.30117e-06 Final line search alpha, max atom move = 1 1.30117e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34782 | 0.34782 | 0.34782 | 0.0 | 79.99 Neigh | 0.034781 | 0.034781 | 0.034781 | 0.0 | 8.00 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.19 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.11 Other | | 0.03776 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362307 -389.67648 -389.67648 -48.318142 131.0074 -22.479759 -253.48207 -389.67648 0 362400 -389.67703 -389.67703 9.2760057 12.313446 2.2149777 13.299594 -389.67703 0 362500 -389.67704 -389.67704 -1.667449 -0.75427926 -2.1546312 -2.0934364 -389.67704 0 362600 -389.67704 -389.67704 -0.22035864 0.21885304 -0.52005087 -0.35987808 -389.67704 0 362700 -389.67704 -389.67704 0.37082936 0.52019346 0.32659251 0.26570212 -389.67704 0 362800 -389.67704 -389.67704 0.11030847 0.12792873 0.12733646 0.07566021 -389.67704 0 362900 -389.67704 -389.67704 0.072007134 0.065380724 0.029311631 0.12132905 -389.67704 0 363000 -389.67704 -389.67704 0.050070201 0.037591038 0.036053357 0.07656621 -389.67704 0 363100 -389.67704 -389.67704 2.5081243e-05 -7.0026283e-05 -0.0001981697 0.00034343971 -389.67704 0 363125 -389.67704 -389.67704 -0.00025214735 -0.00038602761 -0.00025417809 -0.00011623633 -389.67704 0 Loop time of 0.632643 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 = -389.676482913 -389.677039124 -389.677039124 Force two-norm initial, final = 0.354014 6.80153e-07 Force max component initial, final = 0.305957 4.65841e-07 Final line search alpha, max atom move = 1 4.65841e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53283 | 0.53283 | 0.53283 | 0.0 | 84.22 Neigh | 0.021197 | 0.021197 | 0.021197 | 0.0 | 3.35 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.03 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.13 Other | | 0.05849 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 363125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363125 -389.68081 -389.68081 5.2041981 69.887178 -18.531091 -35.743492 -389.68081 0 363200 -389.68083 -389.68083 0.45133902 0.53805618 0.23261605 0.58334483 -389.68083 0 363300 -389.68083 -389.68083 0.058799402 0.057333266 0.14445319 -0.025388246 -389.68083 0 363400 -389.68083 -389.68083 -0.011971138 0.0040307847 -0.019981131 -0.019963068 -389.68083 0 363500 -389.68083 -389.68083 9.7478408e-05 0.00042911208 3.6452986e-05 -0.00017312984 -389.68083 0 363600 -389.68083 -389.68083 -6.8971372e-06 -8.5034667e-06 -5.9320998e-06 -6.2558452e-06 -389.68083 0 363692 -389.68083 -389.68083 1.0680508e-07 2.2054378e-07 7.2309595e-08 2.756186e-08 -389.68083 0 Loop time of 0.39993 on 1 procs for 567 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 = -389.680811643 -389.68082593 -389.68082593 Force two-norm initial, final = 0.098694 2.82535e-10 Force max component initial, final = 0.0843462 2.66161e-10 Final line search alpha, max atom move = 1 2.66161e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34686 | 0.34686 | 0.34686 | 0.0 | 86.73 Neigh | 0.0030532 | 0.0030532 | 0.0030532 | 0.0 | 0.76 Comm | 0.011765 | 0.011765 | 0.011765 | 0.0 | 2.94 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.12 Other | | 0.03768 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 363692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363692 -389.65164 -389.65164 56.058619 -14.044926 -14.706821 196.9276 -389.65164 0 363700 -389.65225 -389.65225 -40.529099 -21.675944 -31.41179 -68.499562 -389.65225 0 363800 -389.65236 -389.65236 1.9080857 -1.2435388 4.7924684 2.1753276 -389.65236 0 363900 -389.65236 -389.65236 -0.17477953 -0.090219693 -0.039400908 -0.394718 -389.65236 0 364000 -389.65236 -389.65236 -0.60972493 -0.65689296 -0.61032599 -0.56195583 -389.65236 0 364100 -389.65236 -389.65236 0.013500858 0.11774176 0.0826117 -0.15985088 -389.65236 0 364200 -389.65236 -389.65236 0.00039017643 -0.0019303324 -0.0043803543 0.007481216 -389.65236 0 364300 -389.65236 -389.65236 0.0015513865 0.0034018217 0.00062589362 0.00062644419 -389.65236 0 364321 -389.65236 -389.65236 0.00078472325 0.00092503601 0.00147008 -4.094628e-05 -389.65236 0 Loop time of 0.46899 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651640345 -389.652357604 -389.652357604 Force two-norm initial, final = 0.2645 3.40701e-06 Force max component initial, final = 0.237671 1.77439e-06 Final line search alpha, max atom move = 1 1.77439e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39315 | 0.39315 | 0.39315 | 0.0 | 83.83 Neigh | 0.017526 | 0.017526 | 0.017526 | 0.0 | 3.74 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 3.09 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04311 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 364321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364321 -389.59137 -389.59137 123.16536 -78.358822 -0.10357063 447.95848 -389.59137 0 364400 -389.59394 -389.59394 10.891247 45.315209 -23.521121 10.879652 -389.59394 0 364500 -389.59395 -389.59395 -0.0062941662 0.01848173 0.036335492 -0.07369972 -389.59395 0 364600 -389.59395 -389.59395 -0.39991727 -0.84663068 -0.025622111 -0.32749903 -389.59395 0 364700 -389.59395 -389.59395 0.15671326 0.18408142 0.20440614 0.081652229 -389.59395 0 364800 -389.59395 -389.59395 0.0025973772 0.0022803566 0.0033073966 0.0022043784 -389.59395 0 364900 -389.59395 -389.59395 0.00094261597 0.0016336745 0.0010325998 0.00016157362 -389.59395 0 364924 -389.59395 -389.59395 0.00063295709 0.00060215719 0.00086916106 0.00042755303 -389.59395 0 Loop time of 0.468479 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 = -389.591372047 -389.593951746 -389.593951746 Force two-norm initial, final = 0.586616 1.38452e-06 Force max component initial, final = 0.540691 1.04927e-06 Final line search alpha, max atom move = 1 1.04927e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38967 | 0.38967 | 0.38967 | 0.0 | 83.18 Neigh | 0.020914 | 0.020914 | 0.020914 | 0.0 | 4.46 Comm | 0.014229 | 0.014229 | 0.014229 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04297 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 364924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364924 -389.50947 -389.50947 207.5326 -93.76063 23.338711 693.01972 -389.50947 0 365000 -389.51451 -389.51451 3.6689212 5.3619346 4.0906681 1.5541608 -389.51451 0 365100 -389.51455 -389.51455 1.3703131 1.4957616 1.9169353 0.69824247 -389.51455 0 365200 -389.51455 -389.51455 0.60896795 0.30956834 1.0493913 0.46794417 -389.51455 0 365300 -389.51455 -389.51455 -0.096315264 -0.14604098 -0.061170696 -0.081734119 -389.51455 0 365400 -389.51455 -389.51455 -0.0052456424 -0.00068521865 -0.010119776 -0.0049319329 -389.51455 0 365500 -389.51455 -389.51455 -5.5834549e-05 -2.2022903e-05 -5.9682178e-05 -8.5798566e-05 -389.51455 0 365600 -389.51455 -389.51455 -1.4367604e-06 -3.000934e-06 -2.0578372e-06 7.4849e-07 -389.51455 0 365700 -389.51455 -389.51455 -1.4222948e-08 -2.5763784e-09 -3.1163528e-08 -8.9289371e-09 -389.51455 0 365755 -389.51455 -389.51455 3.8960645e-08 1.7876019e-09 1.3582875e-08 1.0151146e-07 -389.51455 0 Loop time of 0.63371 on 1 procs for 831 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 = -389.509473239 -389.514553854 -389.514553854 Force two-norm initial, final = 0.890053 1.32787e-10 Force max component initial, final = 0.836654 1.2254e-10 Final line search alpha, max atom move = 1 1.2254e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52836 | 0.52836 | 0.52836 | 0.0 | 83.38 Neigh | 0.027111 | 0.027111 | 0.027111 | 0.0 | 4.28 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 3.05 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.12 Other | | 0.05796 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 365755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365755 -389.41978 -389.41978 278.37823 -71.598927 40.491525 866.2421 -389.41978 0 365800 -389.42633 -389.42633 -17.403718 12.95013 -12.507461 -52.653823 -389.42633 0 365900 -389.42689 -389.42689 1.5809217 2.5515328 0.62265659 1.5685757 -389.42689 0 366000 -389.4269 -389.4269 -0.43426769 -0.75931776 -1.9330989 1.3896136 -389.4269 0 366100 -389.4269 -389.4269 0.0040073266 0.029821056 -0.037707751 0.019908675 -389.4269 0 366200 -389.4269 -389.4269 0.021262763 0.0066287439 0.016582097 0.040577448 -389.4269 0 366300 -389.4269 -389.4269 0.00081694421 -0.00071512811 0.00097285374 0.002193107 -389.4269 0 366400 -389.4269 -389.4269 3.721149e-06 2.729344e-06 3.0078484e-07 8.1333183e-06 -389.4269 0 366500 -389.4269 -389.4269 -8.6124952e-08 -2.4075818e-07 6.7574298e-08 -8.5190973e-08 -389.4269 0 366600 -389.4269 -389.4269 7.7880574e-09 1.7757837e-08 2.3142071e-09 3.2921285e-09 -389.4269 0 366679 -389.4269 -389.4269 -9.4756668e-10 -7.734248e-10 -1.7702459e-09 -2.9902937e-10 -389.4269 0 Loop time of 0.678743 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 = -389.419781746 -389.426897356 -389.426897356 Force two-norm initial, final = 1.09848 3.95924e-12 Force max component initial, final = 1.04614 2.13884e-12 Final line search alpha, max atom move = 1 2.13884e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55645 | 0.55645 | 0.55645 | 0.0 | 81.98 Neigh | 0.040474 | 0.040474 | 0.040474 | 0.0 | 5.96 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 3.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.13 Other | | 0.05936 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 366679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366679 -389.33482 -389.33482 302.93467 -45.441517 41.03519 913.21032 -389.33482 0 366700 -389.34109 -389.34109 -17.971069 -48.438225 6.5941154 -12.069098 -389.34109 0 366800 -389.34237 -389.34237 -8.7014162 -15.826635 -0.94213398 -9.3354796 -389.34237 0 366900 -389.34237 -389.34237 1.6868981 0.9134329 2.7907853 1.3564762 -389.34237 0 367000 -389.34237 -389.34237 -1.3595726 0.9281041 -3.0540272 -1.9527948 -389.34237 0 367100 -389.34237 -389.34237 0.060680798 0.39175298 -0.30961971 0.099909125 -389.34237 0 367200 -389.34237 -389.34237 0.26091985 0.36400672 0.15088954 0.2678633 -389.34237 0 367300 -389.34237 -389.34237 0.041358007 -0.070624798 0.0055426916 0.18915613 -389.34237 0 367400 -389.34237 -389.34237 -0.13955207 -0.071957565 -0.083462069 -0.26323658 -389.34237 0 367496 -389.34237 -389.34237 -0.0018728409 -0.0014805114 -0.0019695257 -0.0021684857 -389.34237 0 Loop time of 0.641521 on 1 procs for 817 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 = -389.334815064 -389.342372772 -389.342372772 Force two-norm initial, final = 1.15178 3.98532e-06 Force max component initial, final = 1.1034 2.62004e-06 Final line search alpha, max atom move = 1 2.62004e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52837 | 0.52837 | 0.52837 | 0.0 | 82.36 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 5.21 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.12 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.12 Other | | 0.05876 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 367496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367496 -389.26114 -389.26114 279.35578 -39.21308 25.572292 851.70812 -389.26114 0 367500 -389.26371 -389.26371 -1061.6837 -1453.6584 -1529.8751 -201.51752 -389.26371 0 367600 -389.26756 -389.26756 -11.788651 8.399898 40.143935 -83.909785 -389.26756 0 367700 -389.26764 -389.26764 1.0530013 1.0103553 1.7419633 0.4066851 -389.26764 0 367800 -389.26764 -389.26764 1.3011161 0.86457639 1.9343527 1.1044192 -389.26764 0 367900 -389.26764 -389.26764 0.06260689 0.26076323 -0.22259686 0.1496543 -389.26764 0 368000 -389.26764 -389.26764 -0.0014423238 -0.0085206368 -0.010492729 0.014686394 -389.26764 0 368100 -389.26764 -389.26764 -0.00072270509 0.014472899 -0.011577239 -0.0050637757 -389.26764 0 368200 -389.26764 -389.26764 0.00052085835 -0.0019434621 -0.0055063108 0.009012348 -389.26764 0 368300 -389.26764 -389.26764 -2.0773674e-08 -6.5031412e-08 -3.98524e-08 4.256279e-08 -389.26764 0 368338 -389.26764 -389.26764 1.851348e-07 -8.3465644e-08 -2.002631e-07 8.3913316e-07 -389.26764 0 Loop time of 0.646611 on 1 procs for 842 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 = -389.261144821 -389.267642623 -389.267642623 Force two-norm initial, final = 1.07268 1.07809e-09 Force max component initial, final = 1.02965 1.01444e-09 Final line search alpha, max atom move = 1 1.01444e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54172 | 0.54172 | 0.54172 | 0.0 | 83.78 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.69 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 3.05 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.06038 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 368338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368338 -389.2 -389.2 213.92479 -76.701703 -4.4700832 722.94614 -389.2 0 368400 -389.20454 -389.20454 15.807358 75.103507 -87.282131 59.600699 -389.20454 0 368500 -389.20467 -389.20467 -1.2338314 -14.681397 8.8749858 2.1049167 -389.20467 0 368600 -389.20467 -389.20467 -1.6683064 -1.9375557 -0.69511444 -2.3722491 -389.20467 0 368700 -389.20467 -389.20467 -0.090937955 -0.57572178 0.046971196 0.25593672 -389.20467 0 368800 -389.20467 -389.20467 0.040249724 0.062032603 0.13309336 -0.074376787 -389.20467 0 368879 -389.20467 -389.20467 0.00054601636 0.011378792 0.0083901405 -0.018130883 -389.20467 0 Loop time of 0.423056 on 1 procs for 541 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199997662 -389.204667827 -389.204667827 Force two-norm initial, final = 0.91448 2.85814e-05 Force max component initial, final = 0.874436 2.19293e-05 Final line search alpha, max atom move = 1 2.19293e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 81.63 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 5.79 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.12 Other | | 0.03923 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 368879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368879 -389.1493 -389.1493 135.24571 -126.6101 -36.141402 568.48862 -389.1493 0 368900 -389.15193 -389.15193 -18.361069 -36.613183 -3.7166152 -14.753408 -389.15193 0 369000 -389.15224 -389.15224 -3.8556894 -9.9014381 -0.24292585 -1.4227042 -389.15224 0 369100 -389.15225 -389.15225 0.5281447 -0.88465983 0.97380356 1.4952904 -389.15225 0 369200 -389.15225 -389.15225 0.047819892 -0.17622221 -0.26161413 0.58129603 -389.15225 0 369300 -389.15225 -389.15225 0.012299405 0.32515649 0.25430833 -0.54256661 -389.15225 0 369400 -389.15225 -389.15225 -0.012637804 0.02508945 -0.1758563 0.11285343 -389.15225 0 369500 -389.15225 -389.15225 -0.027356382 -0.022977842 -0.037536639 -0.021554666 -389.15225 0 369600 -389.15225 -389.15225 -0.002306448 -0.0031425955 -0.0019196668 -0.0018570816 -389.15225 0 369700 -389.15225 -389.15225 -3.9026151e-06 -2.7241682e-06 -7.3083261e-06 -1.675351e-06 -389.15225 0 369800 -389.15225 -389.15225 -6.2846566e-09 -1.0639406e-08 -9.8119325e-09 1.5973693e-09 -389.15225 0 369836 -389.15225 -389.15225 -3.0482435e-08 -7.6241489e-08 3.7996683e-08 -5.3202498e-08 -389.15225 0 Loop time of 0.746069 on 1 procs for 957 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 = -389.149299907 -389.152249769 -389.152249769 Force two-norm initial, final = 0.734348 1.21877e-10 Force max component initial, final = 0.687888 9.22852e-11 Final line search alpha, max atom move = 1 9.22852e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61705 | 0.61705 | 0.61705 | 0.0 | 82.71 Neigh | 0.033778 | 0.033778 | 0.033778 | 0.0 | 4.53 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.15 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.13 Other | | 0.07058 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 369836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369836 -389.10799 -389.10799 97.907287 -97.935226 -46.411917 438.069 -389.10799 0 369900 -389.10978 -389.10978 -18.003259 -23.167318 -10.953596 -19.888862 -389.10978 0 370000 -389.10983 -389.10983 0.071178365 0.18188565 -0.0040931876 0.035742636 -389.10983 0 370100 -389.10983 -389.10983 -0.18085916 -0.10608414 -0.60712166 0.17062832 -389.10983 0 370200 -389.10983 -389.10983 -0.19471416 -0.11757649 -0.43953287 -0.027033129 -389.10983 0 370300 -389.10983 -389.10983 -0.0014749227 -0.011821147 0.0063205014 0.001075878 -389.10983 0 370400 -389.10983 -389.10983 0.00025153124 0.00064522604 0.00017327037 -6.390268e-05 -389.10983 0 370500 -389.10983 -389.10983 6.4926758e-05 -0.00015607998 -2.1503496e-08 0.00035088176 -389.10983 0 370600 -389.10983 -389.10983 1.4525394e-09 -7.2619349e-09 7.2237466e-07 -7.107551e-07 -389.10983 0 370700 -389.10983 -389.10983 -2.7873696e-08 -1.002727e-07 1.6876187e-08 -2.2458022e-10 -389.10983 0 370777 -389.10983 -389.10983 2.2645048e-09 2.7073862e-09 4.3277862e-09 -2.4165788e-10 -389.10983 0 Loop time of 0.688369 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107987923 -389.109827556 -389.109827556 Force two-norm initial, final = 0.569515 9.48717e-12 Force max component initial, final = 0.530222 5.23936e-12 Final line search alpha, max atom move = 1 5.23936e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57646 | 0.57646 | 0.57646 | 0.0 | 83.74 Neigh | 0.024288 | 0.024288 | 0.024288 | 0.0 | 3.53 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 3.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.06446 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 370777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370777 -389.07784 -389.07784 97.359373 0.17896038 -40.373332 332.27249 -389.07784 0 370800 -389.07885 -389.07885 31.30478 88.47098 44.968091 -39.524732 -389.07885 0 370900 -389.07898 -389.07898 1.4776669 7.2400457 1.2512268 -4.0582719 -389.07898 0 371000 -389.07898 -389.07898 0.62452998 1.0110172 0.11882938 0.74374334 -389.07898 0 371100 -389.07898 -389.07898 0.0080191028 0.020720056 -0.0084909498 0.011828202 -389.07898 0 371200 -389.07898 -389.07898 -1.0458868e-06 -9.7242402e-07 -1.6529468e-06 -5.1228958e-07 -389.07898 0 371235 -389.07898 -389.07898 -1.3070295e-06 3.9080162e-07 -4.7749386e-06 4.6304866e-07 -389.07898 0 Loop time of 0.388522 on 1 procs for 458 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 = -389.077842795 -389.078977333 -389.078977333 Force two-norm initial, final = 0.424833 5.94546e-09 Force max component initial, final = 0.402253 5.78185e-09 Final line search alpha, max atom move = 1 5.78185e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31473 | 0.31473 | 0.31473 | 0.0 | 81.01 Neigh | 0.023937 | 0.023937 | 0.023937 | 0.0 | 6.16 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.19 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03689 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371235 -389.06036 -389.06036 94.874681 87.976915 -31.808215 228.45534 -389.06036 0 371300 -389.06094 -389.06094 -7.0108341 -5.702991 -5.066328 -10.263184 -389.06094 0 371400 -389.06095 -389.06095 0.40295057 0.84195293 -1.236883 1.6037817 -389.06095 0 371500 -389.06095 -389.06095 -0.94892058 -0.84814169 -1.2199219 -0.77869813 -389.06095 0 371600 -389.06095 -389.06095 -0.0033779367 0.030453785 -0.0029763232 -0.037611272 -389.06095 0 371700 -389.06095 -389.06095 0.00025814449 8.0958138e-05 9.4018884e-05 0.00059945644 -389.06095 0 371734 -389.06095 -389.06095 1.1614818e-06 -1.0540134e-05 2.0928621e-05 -6.9040411e-06 -389.06095 0 Loop time of 0.366591 on 1 procs for 499 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 = -389.060359104 -389.06094794 -389.06094794 Force two-norm initial, final = 0.312805 1.32258e-07 Force max component initial, final = 0.276623 3.0254e-08 Final line search alpha, max atom move = 1 3.0254e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30556 | 0.30556 | 0.30556 | 0.0 | 83.35 Neigh | 0.01577 | 0.01577 | 0.01577 | 0.0 | 4.30 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 3.05 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.13 Other | | 0.03352 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 371734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371734 -389.05353 -389.05353 54.389188 80.422957 -26.14785 108.89246 -389.05353 0 371800 -389.05369 -389.05369 0.84015572 0.93141762 0.42327193 1.1657776 -389.05369 0 371900 -389.05369 -389.05369 0.0010178156 -0.54525267 0.49633932 0.051966802 -389.05369 0 372000 -389.05369 -389.05369 0.14227847 -0.043008458 0.27964346 0.19020039 -389.05369 0 372100 -389.05369 -389.05369 0.0084091897 0.058384528 0.021218124 -0.054375083 -389.05369 0 372116 -389.05369 -389.05369 0.00028612838 -0.0059474378 0.010198081 -0.0033922581 -389.05369 0 Loop time of 0.263277 on 1 procs for 382 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05352621 -389.053686846 -389.053686846 Force two-norm initial, final = 0.173961 1.73515e-05 Force max component initial, final = 0.131872 1.23517e-05 Final line search alpha, max atom move = 1 1.23517e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21984 | 0.21984 | 0.21984 | 0.0 | 83.50 Neigh | 0.011515 | 0.011515 | 0.011515 | 0.0 | 4.37 Comm | 0.0080855 | 0.0080855 | 0.0080855 | 0.0 | 3.07 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.02347 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 372116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372116 -389.0535 -389.0535 -6.096842 12.266325 -18.54071 -12.016141 -389.0535 0 372200 -389.0535 -389.0535 0.026312607 -0.0042316052 0.0046147257 0.078554701 -389.0535 0 372300 -389.0535 -389.0535 0.062371066 0.060511448 0.056452374 0.070149377 -389.0535 0 372400 -389.0535 -389.0535 0.00078836106 0.00047949361 -0.0045692523 0.0064548419 -389.0535 0 372500 -389.0535 -389.0535 -5.8676102e-06 0.00020611277 0.00021806744 -0.00044178305 -389.0535 0 372600 -389.0535 -389.0535 6.4945271e-08 -1.7252977e-07 3.6428123e-08 3.3093746e-07 -389.0535 0 372693 -389.0535 -389.0535 4.9207654e-09 2.9080322e-09 6.7364252e-09 5.1178388e-09 -389.0535 0 Loop time of 0.406158 on 1 procs for 577 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 = -389.053501778 -389.053502761 -389.053502761 Force two-norm initial, final = 0.0308098 1.3902e-11 Force max component initial, final = 0.0224554 8.15879e-12 Final line search alpha, max atom move = 1 8.15879e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35292 | 0.35292 | 0.35292 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 2.97 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.13 Other | | 0.04053 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372693 -389.05995 -389.05995 -63.801055 -55.218722 -9.5857502 -126.59869 -389.05995 0 372700 -389.06004 -389.06004 -10.059352 -11.852167 -10.673906 -7.651983 -389.06004 0 372800 -389.0601 -389.0601 0.43029538 0.18934334 4.8321311 -3.7305883 -389.0601 0 372900 -389.0601 -389.0601 -0.57536145 0.9071957 -2.1439151 -0.48936494 -389.0601 0 373000 -389.0601 -389.0601 0.49197039 0.85130257 0.17233057 0.45227804 -389.0601 0 373100 -389.0601 -389.0601 -0.060588524 -0.10636457 -0.062114521 -0.013286484 -389.0601 0 373200 -389.0601 -389.0601 -0.027375837 -0.03468374 -0.0089179048 -0.038525866 -389.0601 0 373300 -389.0601 -389.0601 -0.0062061159 -0.0066764436 -0.0061975622 -0.005744342 -389.0601 0 373400 -389.0601 -389.0601 -0.00018611815 -0.00069321302 0.00018702282 -5.2164256e-05 -389.0601 0 373500 -389.0601 -389.0601 -2.3500519e-06 -2.4378355e-06 -2.4953002e-06 -2.1170199e-06 -389.0601 0 373600 -389.0601 -389.0601 -5.542573e-08 -6.463796e-08 -3.1694126e-08 -6.9945104e-08 -389.0601 0 373700 -389.0601 -389.0601 1.2996508e-08 3.3205964e-08 6.4175697e-09 -6.3401019e-10 -389.0601 0 373728 -389.0601 -389.0601 3.2788554e-09 7.7909567e-09 3.6092169e-09 -1.5636072e-09 -389.0601 0 Loop time of 0.778651 on 1 procs for 1035 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059947002 -389.060100267 -389.060100267 Force two-norm initial, final = 0.172842 1.12585e-11 Force max component initial, final = 0.153328 9.4352e-12 Final line search alpha, max atom move = 1 9.4352e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65245 | 0.65245 | 0.65245 | 0.0 | 83.79 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.38 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 3.11 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.13 Other | | 0.07452 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 76 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 : 373728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373728 -389.07668 -389.07668 -104.62197 -78.754273 -1.2573465 -233.85429 -389.07668 0 373800 -389.07725 -389.07725 0.36401077 4.4561793 -2.6432185 -0.72092843 -389.07725 0 373900 -389.07726 -389.07726 -0.32106928 -1.9902675 -0.96683049 1.9938901 -389.07726 0 374000 -389.07726 -389.07726 1.220893 -0.23065849 2.6178741 1.2754635 -389.07726 0 374100 -389.07727 -389.07727 0.084508811 0.54810295 0.022823479 -0.31739999 -389.07727 0 374200 -389.07727 -389.07727 0.13172121 0.088031562 0.071627242 0.23550483 -389.07727 0 374300 -389.07727 -389.07727 -0.081341379 0.080705677 -0.055303229 -0.26942659 -389.07727 0 374390 -389.07727 -389.07727 0.023561936 0.074989728 0.063423719 -0.067727639 -389.07727 0 Loop time of 0.495876 on 1 procs for 662 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076676106 -389.077265458 -389.077265458 Force two-norm initial, final = 0.31029 0.000176146 Force max component initial, final = 0.283198 9.08006e-05 Final line search alpha, max atom move = 1 9.08006e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40743 | 0.40743 | 0.40743 | 0.0 | 82.16 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 5.41 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.11 Other | | 0.04551 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 374390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374390 -389.10681 -389.10681 -99.270952 -4.9116061 11.356452 -304.2577 -389.10681 0 374400 -389.10758 -389.10758 -80.868181 -80.997519 -276.69073 115.08371 -389.10758 0 374500 -389.10788 -389.10788 2.3338799 3.4416992 1.0372155 2.5227249 -389.10788 0 374600 -389.10789 -389.10789 -0.085744964 -0.18914139 -0.11092091 0.042827413 -389.10789 0 374700 -389.10789 -389.10789 -0.0078069193 -0.023545034 -0.00067157224 0.00079584793 -389.10789 0 374800 -389.10789 -389.10789 0.00018205963 0.00099168214 0.0015133434 -0.0019588466 -389.10789 0 374900 -389.10789 -389.10789 -1.4961931e-06 3.1072764e-07 4.9986325e-07 -5.2991702e-06 -389.10789 0 375000 -389.10789 -389.10789 -2.7942716e-08 -3.2210319e-08 -2.4661929e-08 -2.6955899e-08 -389.10789 0 375044 -389.10789 -389.10789 1.399625e-08 8.9821437e-09 1.2422949e-08 2.0583657e-08 -389.10789 0 Loop time of 0.513188 on 1 procs for 654 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 = -389.106809093 -389.107885487 -389.107885487 Force two-norm initial, final = 0.38641 3.86686e-11 Force max component initial, final = 0.368387 2.49219e-11 Final line search alpha, max atom move = 1 2.49219e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41025 | 0.41025 | 0.41025 | 0.0 | 79.94 Neigh | 0.037913 | 0.037913 | 0.037913 | 0.0 | 7.39 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 3.30 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.04732 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 375044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375044 -389.14917 -389.14917 -67.44332 109.02589 25.833805 -337.18966 -389.14917 0 375100 -389.15054 -389.15054 -12.340027 -3.5465152 3.059344 -36.532909 -389.15054 0 375200 -389.15065 -389.15065 -1.5100822 -1.0554589 -3.3633289 -0.11145872 -389.15065 0 375300 -389.15065 -389.15065 -1.1567347 -1.5185337 -1.4402468 -0.51142373 -389.15065 0 375400 -389.15066 -389.15066 0.24020518 2.4289776 -0.61688085 -1.0914812 -389.15066 0 375500 -389.15066 -389.15066 0.032000101 0.031318653 0.0088959652 0.055785684 -389.15066 0 375561 -389.15066 -389.15066 -8.3585274e-05 -0.00050890557 0.00028711365 -2.8963901e-05 -389.15066 0 Loop time of 0.396123 on 1 procs for 517 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149170014 -389.150656587 -389.150656587 Force two-norm initial, final = 0.452488 1.16559e-06 Force max component initial, final = 0.408173 6.15889e-07 Final line search alpha, max atom move = 1 6.15889e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 76.51 Neigh | 0.045338 | 0.045338 | 0.045338 | 0.0 | 11.45 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.40 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.12 Other | | 0.03366 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 129 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 : 375561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375561 -389.20056 -389.20056 -57.282733 171.70478 29.753884 -373.30686 -389.20056 0 375600 -389.2024 -389.2024 26.625893 7.6661656 23.972235 48.23928 -389.2024 0 375700 -389.20257 -389.20257 -1.5821151 -3.6352948 0.21948995 -1.3305403 -389.20257 0 375800 -389.20257 -389.20257 -0.4684665 3.7850475 -0.78341115 -4.4070358 -389.20257 0 375900 -389.20257 -389.20257 -0.20673686 -0.23389865 0.066774872 -0.45308679 -389.20257 0 376000 -389.20257 -389.20257 0.10540459 0.10615197 0.10398958 0.10607223 -389.20257 0 376100 -389.20257 -389.20257 0.0018939421 -0.0055211081 -0.0029683812 0.014171316 -389.20257 0 376200 -389.20257 -389.20257 0.00032372356 0.00041216436 0.0002287428 0.00033026352 -389.20257 0 376300 -389.20257 -389.20257 5.5993828e-05 6.6457987e-05 7.6171635e-05 2.5351862e-05 -389.20257 0 376400 -389.20257 -389.20257 3.2043292e-08 6.1055621e-08 -4.8862003e-09 3.9960456e-08 -389.20257 0 376425 -389.20257 -389.20257 4.593403e-08 7.5850653e-08 4.6127115e-08 1.5824321e-08 -389.20257 0 Loop time of 0.640101 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200555779 -389.202569399 -389.202569399 Force two-norm initial, final = 0.525609 1.10978e-10 Force max component initial, final = 0.451807 9.1775e-11 Final line search alpha, max atom move = 1 9.1775e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53091 | 0.53091 | 0.53091 | 0.0 | 82.94 Neigh | 0.028348 | 0.028348 | 0.028348 | 0.0 | 4.43 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 3.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.13 Other | | 0.05991 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 376425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376425 -389.25938 -389.25938 -105.40779 133.29041 10.162984 -459.67676 -389.25938 0 376500 -389.26229 -389.26229 11.626764 10.638764 12.762765 11.478762 -389.26229 0 376600 -389.26237 -389.26237 0.40267966 8.4155056 -2.7374954 -4.4699712 -389.26237 0 376700 -389.26237 -389.26237 1.4183316 0.26228072 3.1112741 0.88144007 -389.26237 0 376800 -389.26237 -389.26237 0.72738126 0.73835466 0.92539737 0.51839175 -389.26237 0 376900 -389.26237 -389.26237 0.099043155 -0.051896475 0.058630369 0.29039557 -389.26237 0 377000 -389.26237 -389.26237 0.0018279294 0.011137794 -0.011493831 0.0058398253 -389.26237 0 377100 -389.26237 -389.26237 0.00033609229 0.00046031046 0.00044822356 9.974285e-05 -389.26237 0 377200 -389.26237 -389.26237 5.2035459e-06 5.5259747e-06 5.0917726e-06 4.9928903e-06 -389.26237 0 377206 -389.26237 -389.26237 1.9446361e-07 5.201545e-07 -1.2716551e-11 6.3249061e-08 -389.26237 0 Loop time of 0.637471 on 1 procs for 781 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 = -389.25937528 -389.262372675 -389.262372675 Force two-norm initial, final = 0.612676 7.52923e-10 Force max component initial, final = 0.556233 6.29197e-10 Final line search alpha, max atom move = 1 6.29197e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50351 | 0.50351 | 0.50351 | 0.0 | 78.99 Neigh | 0.055655 | 0.055655 | 0.055655 | 0.0 | 8.73 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 3.27 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.13 Other | | 0.05646 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 158 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 : 377206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377206 -389.32644 -389.32644 -191.7978 53.043801 -20.827609 -607.6096 -389.32644 0 377300 -389.33097 -389.33097 -9.1108006 -16.383533 -15.987489 5.0386201 -389.33097 0 377400 -389.33106 -389.33106 -2.4117046 -4.5697965 -2.3901267 -0.27519066 -389.33106 0 377500 -389.33107 -389.33107 0.33419523 0.35238679 0.29721146 0.35298745 -389.33107 0 377600 -389.33107 -389.33107 0.060623491 0.055613016 0.053772972 0.072484486 -389.33107 0 377700 -389.33107 -389.33107 -0.00011100293 0.00033552865 -0.00067167233 3.1349e-06 -389.33107 0 377800 -389.33107 -389.33107 -0.00023246493 -0.00045854566 -0.00029058262 5.1733496e-05 -389.33107 0 377900 -389.33107 -389.33107 -5.2897131e-07 -3.9195244e-07 -5.779894e-07 -6.1697208e-07 -389.33107 0 378000 -389.33107 -389.33107 -1.8086903e-08 -6.9944878e-08 -2.6174988e-08 4.1859158e-08 -389.33107 0 378100 -389.33107 -389.33107 -1.8595961e-08 -1.2406079e-08 -4.0997332e-08 -2.3844731e-09 -389.33107 0 378152 -389.33107 -389.33107 -2.7536901e-09 -5.2598657e-09 -3.1805637e-10 -2.6831483e-09 -389.33107 0 Loop time of 0.709908 on 1 procs for 946 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 = -389.326438336 -389.33107062 -389.33107062 Force two-norm initial, final = 0.775097 8.91946e-12 Force max component initial, final = 0.73504 6.36009e-12 Final line search alpha, max atom move = 1 6.36009e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57607 | 0.57607 | 0.57607 | 0.0 | 81.15 Neigh | 0.046975 | 0.046975 | 0.046975 | 0.0 | 6.62 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 3.15 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.06342 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378152 -389.40294 -389.40294 -273.56842 2.7787793 -42.89852 -780.58552 -389.40294 0 378200 -389.40895 -389.40895 21.877216 16.137669 28.342908 21.15107 -389.40895 0 378300 -389.40957 -389.40957 3.2540777 4.6727607 -0.2797824 5.3692549 -389.40957 0 378400 -389.40959 -389.40959 -1.9458131 -1.184554 -3.6735742 -0.97931094 -389.40959 0 378500 -389.40959 -389.40959 1.959352 3.2979081 0.64552204 1.9346257 -389.40959 0 378600 -389.4096 -389.4096 0.42023003 0.7165956 0.088553657 0.45554083 -389.4096 0 378700 -389.4096 -389.4096 -0.10219976 -0.18954437 -0.47699202 0.35993712 -389.4096 0 378800 -389.4096 -389.4096 -0.051353888 -0.19327202 0.12014387 -0.080933514 -389.4096 0 378900 -389.4096 -389.4096 -0.00032143351 -0.0065361978 0.0088728306 -0.0033009333 -389.4096 0 379000 -389.4096 -389.4096 3.092655e-06 -2.205999e-05 -2.6746253e-05 5.8084208e-05 -389.4096 0 379100 -389.4096 -389.4096 1.4213397e-06 1.3107415e-06 1.3577328e-06 1.5955447e-06 -389.4096 0 379144 -389.4096 -389.4096 1.8797057e-08 -2.0996765e-08 -1.103314e-07 1.8771933e-07 -389.4096 0 Loop time of 0.73935 on 1 procs for 992 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 = -389.402939674 -389.409595976 -389.409595976 Force two-norm initial, final = 0.982372 2.69443e-10 Force max component initial, final = 0.943904 2.27e-10 Final line search alpha, max atom move = 1 2.27e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6057 | 0.6057 | 0.6057 | 0.0 | 81.92 Neigh | 0.041369 | 0.041369 | 0.041369 | 0.0 | 5.60 Comm | 0.02368 | 0.02368 | 0.02368 | 0.0 | 3.20 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.12 Other | | 0.06749 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379144 -389.4879 -389.4879 -314.49513 -6.9582972 -48.339017 -888.18807 -389.4879 0 379200 -389.49525 -389.49525 8.4089087 -75.686723 36.507846 64.405603 -389.49525 0 379300 -389.49562 -389.49562 -11.84754 -8.9383314 -8.0487191 -18.55557 -389.49562 0 379400 -389.49562 -389.49562 -1.0357087 0.33122549 -2.6062594 -0.83209226 -389.49562 0 379500 -389.49563 -389.49563 0.0014920612 0.0044874817 0.030795419 -0.030806717 -389.49563 0 379600 -389.49563 -389.49563 -0.00017068262 0.00059689834 -0.0036690836 0.0025601374 -389.49563 0 379625 -389.49563 -389.49563 0.0010164627 0.0010085032 0.00074998352 0.0012909013 -389.49563 0 Loop time of 0.401319 on 1 procs for 481 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 = -389.487898135 -389.495625186 -389.495625186 Force two-norm initial, final = 1.11176 2.80402e-06 Force max component initial, final = 1.07343 1.56022e-06 Final line search alpha, max atom move = 1 1.56022e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29921 | 0.29921 | 0.29921 | 0.0 | 74.56 Neigh | 0.053728 | 0.053728 | 0.053728 | 0.0 | 13.39 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 3.51 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.11 Other | | 0.03376 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 158 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 : 379625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379625 -389.57375 -389.57375 -283.45095 13.618353 -27.114755 -836.85643 -389.57375 0 379700 -389.58002 -389.58002 8.7603168 16.273654 37.398801 -27.391505 -389.58002 0 379800 -389.58019 -389.58019 -14.861592 -15.661382 -9.7735065 -19.149888 -389.58019 0 379900 -389.58022 -389.58022 0.19116312 0.25101955 -0.61799106 0.94046088 -389.58022 0 380000 -389.58022 -389.58022 0.06199146 -0.34652115 0.16563495 0.36686058 -389.58022 0 380100 -389.58022 -389.58022 0.16135082 0.009488099 0.051395612 0.42316876 -389.58022 0 380200 -389.58022 -389.58022 -0.015713714 0.058743907 0.12385357 -0.22973862 -389.58022 0 380300 -389.58022 -389.58022 0.00029287061 0.0061759519 -0.0067793406 0.0014820004 -389.58022 0 380341 -389.58022 -389.58022 -0.0002897443 -0.0050164899 0.00042117215 0.0037260849 -389.58022 0 Loop time of 0.591955 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573749272 -389.580217106 -389.580217106 Force two-norm initial, final = 1.04677 1.18071e-05 Force max component initial, final = 1.0108 6.05576e-06 Final line search alpha, max atom move = 1 6.05576e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44888 | 0.44888 | 0.44888 | 0.0 | 75.83 Neigh | 0.069891 | 0.069891 | 0.069891 | 0.0 | 11.81 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.46 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.11 Other | | 0.05182 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380341 -389.64602 -389.64602 -213.06638 16.884978 6.7576041 -662.84173 -389.64602 0 380400 -389.64975 -389.64975 28.961664 -0.10137374 43.898196 43.088171 -389.64975 0 380500 -389.64998 -389.64998 -1.7692145 4.0734764 -9.3135571 -0.067562847 -389.64998 0 380600 -389.64999 -389.64999 0.27495321 1.6006139 -0.15133315 -0.62442116 -389.64999 0 380700 -389.64999 -389.64999 -2.3022757 -4.0817386 -1.0851958 -1.7398928 -389.64999 0 380800 -389.64999 -389.64999 -0.11723528 -0.019741925 -0.31868207 -0.013281853 -389.64999 0 380900 -389.64999 -389.64999 -0.090986459 -0.29152072 0.034542768 -0.015981428 -389.64999 0 381000 -389.64999 -389.64999 -0.055589821 -0.010380054 -0.048029277 -0.10836013 -389.64999 0 381100 -389.64999 -389.64999 0.11122384 0.039221087 0.23158824 0.062862192 -389.64999 0 381200 -389.64999 -389.64999 0.0010009285 0.0028423544 0.00056344271 -0.00040301151 -389.64999 0 381300 -389.64999 -389.64999 1.0018778e-06 -2.9953706e-06 2.4845177e-06 3.5164861e-06 -389.64999 0 381400 -389.64999 -389.64999 2.6569382e-07 5.4573618e-10 -1.5841207e-07 9.5494781e-07 -389.64999 0 381472 -389.64999 -389.64999 -1.9851774e-09 -7.7734408e-09 -7.2223103e-09 9.0402187e-09 -389.64999 0 Loop time of 0.881726 on 1 procs for 1131 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646019941 -389.649986536 -389.649986536 Force two-norm initial, final = 0.830617 3.37258e-11 Force max component initial, final = 0.800242 1.09152e-11 Final line search alpha, max atom move = 1 1.09152e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72543 | 0.72543 | 0.72543 | 0.0 | 82.27 Neigh | 0.041087 | 0.041087 | 0.041087 | 0.0 | 4.66 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 3.21 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.13 Other | | 0.0856 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 381472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381472 -389.69134 -389.69134 -147.07552 -31.455631 29.397404 -439.16833 -389.69134 0 381500 -389.69277 -389.69277 4.4143582 -5.5800142 24.397193 -5.5741038 -389.69277 0 381600 -389.69298 -389.69298 -1.0355367 -1.7787927 -0.42471964 -0.90309775 -389.69298 0 381700 -389.69298 -389.69298 -0.47086238 -0.76597836 -0.95175391 0.30514513 -389.69298 0 381800 -389.69298 -389.69298 0.67309497 0.42829235 0.80935097 0.78164159 -389.69298 0 381900 -389.69298 -389.69298 -0.2025648 -0.23847144 -0.15274067 -0.21648228 -389.69298 0 382000 -389.69298 -389.69298 0.19015815 0.30625343 0.12263928 0.14158175 -389.69298 0 382100 -389.69298 -389.69298 -0.0038302816 -0.050661872 0.042742108 -0.0035710802 -389.69298 0 382200 -389.69298 -389.69298 0.00011473371 3.9511979e-05 -0.00096345468 0.0012681438 -389.69298 0 382300 -389.69298 -389.69298 -4.5104987e-06 4.6985078e-05 1.0341356e-05 -7.0857929e-05 -389.69298 0 382400 -389.69298 -389.69298 -4.0754934e-07 -2.8362896e-06 -2.1834422e-06 3.7970838e-06 -389.69298 0 382496 -389.69298 -389.69298 -2.1852715e-09 1.97735e-08 1.3669435e-08 -3.999875e-08 -389.69298 0 Loop time of 0.76749 on 1 procs for 1024 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 = -389.691338313 -389.692981546 -389.692981546 Force two-norm initial, final = 0.552108 5.73741e-11 Force max component initial, final = 0.530035 4.82774e-11 Final line search alpha, max atom move = 1 4.82774e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 83.55 Neigh | 0.026234 | 0.026234 | 0.026234 | 0.0 | 3.42 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 3.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.13 Other | | 0.07472 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 382496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382496 -389.70241 -389.70241 -95.969992 -120.06437 32.759949 -200.60556 -389.70241 0 382500 -389.70249 -389.70249 -156.66424 -37.547797 -126.82595 -305.61897 -389.70249 0 382600 -389.70266 -389.70266 -0.017686684 0.5563589 -0.75875108 0.14933213 -389.70266 0 382700 -389.70266 -389.70266 -0.26904134 0.097259642 0.019083858 -0.92346753 -389.70266 0 382800 -389.70266 -389.70266 -0.58928254 -1.2071325 -0.84248329 0.28176814 -389.70266 0 382900 -389.70266 -389.70266 -0.13548264 -0.10693512 -0.14222574 -0.15728706 -389.70266 0 383000 -389.70266 -389.70266 -0.004987396 0.010667053 -0.0029301774 -0.022699064 -389.70266 0 383100 -389.70266 -389.70266 -0.00026380902 0.00023959102 -0.0006401305 -0.00039088757 -389.70266 0 383200 -389.70266 -389.70266 -3.2155893e-06 0.00010251818 -4.1827002e-05 -7.0337948e-05 -389.70266 0 383300 -389.70266 -389.70266 -9.6543002e-08 -8.6240681e-08 -1.256542e-07 -7.7734122e-08 -389.70266 0 383363 -389.70266 -389.70266 -2.0531882e-09 -1.3720122e-10 -5.9177987e-09 -1.045648e-10 -389.70266 0 Loop time of 0.655252 on 1 procs for 867 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 = -389.702409374 -389.702663045 -389.702663045 Force two-norm initial, final = 0.289599 2.109e-11 Force max component initial, final = 0.242063 7.13967e-12 Final line search alpha, max atom move = 1 7.13967e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55505 | 0.55505 | 0.55505 | 0.0 | 84.71 Neigh | 0.014535 | 0.014535 | 0.014535 | 0.0 | 2.22 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.08 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.13 Other | | 0.06449 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 383363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383363 -389.67884 -389.67884 -37.141411 -200.03815 34.266042 54.347872 -389.67884 0 383400 -389.67898 -389.67898 1.5824997 1.5616975 -1.6206763 4.8064779 -389.67898 0 383500 -389.67898 -389.67898 0.2321157 -0.051099669 0.27903319 0.46841357 -389.67898 0 383600 -389.67898 -389.67898 -0.012918376 -0.0074166354 -0.13375552 0.10241703 -389.67898 0 383700 -389.67898 -389.67898 -0.077662733 -0.051831241 -0.077293631 -0.10386333 -389.67898 0 383800 -389.67898 -389.67898 0.00071471637 0.00089348416 0.00059996451 0.00065070043 -389.67898 0 383900 -389.67898 -389.67898 -4.4455151e-07 -4.5184536e-06 1.4155882e-06 1.7692109e-06 -389.67898 0 383968 -389.67898 -389.67898 4.0717744e-08 1.0050992e-07 -1.1016393e-09 2.274495e-08 -389.67898 0 Loop time of 0.421283 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.678843257 -389.678979779 -389.678979779 Force two-norm initial, final = 0.258475 1.89353e-10 Force max component initial, final = 0.24135 1.2128e-10 Final line search alpha, max atom move = 1 1.2128e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36275 | 0.36275 | 0.36275 | 0.0 | 86.11 Neigh | 0.0046623 | 0.0046623 | 0.0046623 | 0.0 | 1.11 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 2.97 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.13 Other | | 0.04071 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 383968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383968 -389.62646 -389.62646 42.937577 -235.8844 44.741049 319.95608 -389.62646 0 384000 -389.62762 -389.62762 -23.702031 -86.615907 -18.628065 34.137879 -389.62762 0 384100 -389.62772 -389.62772 -13.554668 -2.8881191 -21.371317 -16.404567 -389.62772 0 384200 -389.62772 -389.62772 -0.019049971 -0.012058836 -0.067763241 0.022672165 -389.62772 0 384300 -389.62772 -389.62772 -0.051009483 -0.16494778 0.0038174046 0.0081019235 -389.62772 0 384400 -389.62772 -389.62772 0.00023900902 0.00023979092 0.00023757107 0.00023966507 -389.62772 0 384500 -389.62772 -389.62772 1.7833643e-06 1.6963854e-06 1.6420996e-06 2.0116081e-06 -389.62772 0 384515 -389.62772 -389.62772 1.0922751e-06 1.0350434e-06 1.2025626e-06 1.0392193e-06 -389.62772 0 Loop time of 0.411709 on 1 procs for 547 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626459051 -389.627718566 -389.627718566 Force two-norm initial, final = 0.503805 2.30433e-09 Force max component initial, final = 0.386024 1.45092e-09 Final line search alpha, max atom move = 1 1.45092e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 81.27 Neigh | 0.025285 | 0.025285 | 0.025285 | 0.0 | 6.14 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 3.22 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.14 Other | | 0.03787 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 384515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384515 -389.55585 -389.55585 134.45276 -218.47154 62.397913 559.4319 -389.55585 0 384600 -389.55886 -389.55886 -3.1856951 -7.2785343 -6.1433798 3.864829 -389.55886 0 384700 -389.5589 -389.5589 1.2183827 1.3385858 2.1965622 0.12000014 -389.5589 0 384800 -389.5589 -389.5589 -0.4180856 -0.48166588 -0.033767718 -0.7388232 -389.5589 0 384900 -389.5589 -389.5589 0.25491868 0.29961106 -0.77739148 1.2425365 -389.5589 0 385000 -389.5589 -389.5589 0.016460221 0.11887613 0.050620139 -0.12011561 -389.5589 0 385100 -389.5589 -389.5589 -0.0034045777 0.009399284 -0.040699152 0.021086135 -389.5589 0 385200 -389.5589 -389.5589 -0.0045816773 -0.0051012205 -0.0042378639 -0.0044059474 -389.5589 0 385300 -389.5589 -389.5589 4.5133622e-05 8.3135492e-05 9.9424816e-05 -4.715944e-05 -389.5589 0 385400 -389.5589 -389.5589 2.2517434e-07 1.4975144e-06 -7.9788908e-07 -2.4102301e-08 -389.5589 0 385498 -389.5589 -389.5589 3.5482964e-08 5.6586291e-08 1.2808679e-08 3.7053921e-08 -389.5589 0 Loop time of 0.768115 on 1 procs for 983 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555854123 -389.558896601 -389.558896601 Force two-norm initial, final = 0.760191 8.54886e-11 Force max component initial, final = 0.675015 6.83052e-11 Final line search alpha, max atom move = 1 6.83052e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63794 | 0.63794 | 0.63794 | 0.0 | 83.05 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.90 Comm | 0.02479 | 0.02479 | 0.02479 | 0.0 | 3.23 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.12 Other | | 0.07433 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385498 -389.51153 -389.51153 219.81551 71.606263 28.676686 559.16358 -389.51153 0 385500 -389.51166 -389.51166 14.473527 64.811726 74.576459 -95.967603 -389.51166 0 385600 -389.51406 -389.51406 21.338792 43.90945 -12.651025 32.757952 -389.51406 0 385700 -389.51406 -389.51406 -0.17807919 -0.27846962 -0.24441296 -0.01135499 -389.51406 0 385800 -389.51406 -389.51406 0.13675057 0.12001237 0.17457024 0.1156691 -389.51406 0 385900 -389.51406 -389.51406 -0.010808632 -0.011406527 -0.011748275 -0.0092710939 -389.51406 0 386000 -389.51406 -389.51406 9.4625661e-06 1.0868829e-05 1.1873056e-05 5.6458134e-06 -389.51406 0 386072 -389.51406 -389.51406 4.3960867e-08 5.3033897e-08 2.5903487e-08 5.2945217e-08 -389.51406 0 Loop time of 0.417021 on 1 procs for 574 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 = -389.511532867 -389.514061982 -389.514061982 Force two-norm initial, final = 0.70596 1.03021e-10 Force max component initial, final = 0.674851 6.4027e-11 Final line search alpha, max atom move = 1 6.4027e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3419 | 0.3419 | 0.3419 | 0.0 | 81.99 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 5.06 Comm | 0.013548 | 0.013548 | 0.013548 | 0.0 | 3.25 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.03987 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 386072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386072 -389.43066 -389.43066 237.21466 -136.14218 65.749163 782.037 -389.43066 0 386100 -389.43546 -389.43546 5.3372711 -8.9606149 20.007191 4.9652375 -389.43546 0 386200 -389.43596 -389.43596 -5.820342 -1.0088941 -4.5615171 -11.890615 -389.43596 0 386300 -389.43597 -389.43597 -0.12930439 0.27092606 -0.83775985 0.17892061 -389.43597 0 386400 -389.43597 -389.43597 1.0095846 1.2106105 1.254134 0.56400936 -389.43597 0 386500 -389.43597 -389.43597 0.16279581 0.22984615 0.04421015 0.21433111 -389.43597 0 386600 -389.43597 -389.43597 0.22544659 0.28024761 0.18303362 0.21305855 -389.43597 0 386700 -389.43597 -389.43597 0.060091279 0.082800517 0.0077481999 0.089725122 -389.43597 0 386800 -389.43597 -389.43597 0.013017799 0.016032081 0.016670288 0.0063510271 -389.43597 0 386900 -389.43597 -389.43597 -0.00074211304 -0.00075510591 -0.00074810058 -0.00072313261 -389.43597 0 386949 -389.43597 -389.43597 -6.0225143e-05 -5.9403655e-05 -6.2792072e-05 -5.84797e-05 -389.43597 0 Loop time of 0.666318 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430656038 -389.43597143 -389.43597143 Force two-norm initial, final = 1.00012 1.26422e-07 Force max component initial, final = 0.944148 7.58361e-08 Final line search alpha, max atom move = 1 7.58361e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54158 | 0.54158 | 0.54158 | 0.0 | 81.28 Neigh | 0.038652 | 0.038652 | 0.038652 | 0.0 | 5.80 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 3.29 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.14 Other | | 0.06311 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 386949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386949 -389.35945 -389.35945 269.47388 -70.273648 76.355279 802.34002 -389.35945 0 387000 -389.36462 -389.36462 -31.985738 -39.64889 -59.222914 2.9145897 -389.36462 0 387100 -389.3649 -389.3649 -14.291021 -20.320847 -30.148998 7.5967829 -389.3649 0 387200 -389.36491 -389.36491 0.73465899 -0.53874232 4.4293525 -1.6866332 -389.36491 0 387300 -389.36491 -389.36491 0.34490552 0.44206905 0.43486106 0.15778645 -389.36491 0 387400 -389.36491 -389.36491 0.01970774 0.1305403 -0.12330675 0.05188967 -389.36491 0 387500 -389.36491 -389.36491 0.0029195209 0.005937193 -0.0019660535 0.0047874232 -389.36491 0 387600 -389.36491 -389.36491 5.7031149e-05 2.4430965e-05 -0.00036753822 0.0005142007 -389.36491 0 387625 -389.36491 -389.36491 -0.00025170018 0.00049370553 0.0014174814 -0.0026662874 -389.36491 0 Loop time of 0.535887 on 1 procs for 676 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 = -389.359451327 -389.364912444 -389.364912444 Force two-norm initial, final = 1.01433 3.72797e-06 Force max component initial, final = 0.969062 3.22028e-06 Final line search alpha, max atom move = 1 3.22028e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42048 | 0.42048 | 0.42048 | 0.0 | 78.46 Neigh | 0.046805 | 0.046805 | 0.046805 | 0.0 | 8.73 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.39 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.04963 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 127 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 : 387625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387625 -389.30151 -389.30151 264.79902 -26.797055 72.123164 749.07095 -389.30151 0 387700 -389.30614 -389.30614 -0.57218876 -2.7616933 3.4323154 -2.3871884 -389.30614 0 387800 -389.30621 -389.30621 -0.31833775 -0.11883604 -0.53680546 -0.29937174 -389.30621 0 387900 -389.30621 -389.30621 0.40801015 0.46171357 0.35950786 0.40280902 -389.30621 0 388000 -389.30621 -389.30621 0.44930289 -1.2135841 1.0862462 1.4752466 -389.30621 0 388100 -389.30621 -389.30621 -0.0022081595 -0.027268105 0.012737643 0.0079059834 -389.30621 0 388200 -389.30621 -389.30621 -6.2797271e-05 -2.6405843e-05 -7.9802735e-05 -8.2183237e-05 -389.30621 0 388300 -389.30621 -389.30621 -1.7717776e-06 1.0926188e-07 -2.6200294e-06 -2.8045654e-06 -389.30621 0 388400 -389.30621 -389.30621 3.1255488e-07 4.499129e-07 3.9355566e-07 9.4196068e-08 -389.30621 0 388439 -389.30621 -389.30621 2.5069546e-09 5.8396084e-09 6.9576749e-10 9.854879e-10 -389.30621 0 Loop time of 0.587636 on 1 procs for 814 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 = -389.301511241 -389.306208349 -389.306208349 Force two-norm initial, final = 0.942638 1.7057e-11 Force max component initial, final = 0.905151 7.05977e-12 Final line search alpha, max atom move = 1 7.05977e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48664 | 0.48664 | 0.48664 | 0.0 | 82.81 Neigh | 0.024567 | 0.024567 | 0.024567 | 0.0 | 4.18 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.12 Other | | 0.0564 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388439 -389.25771 -389.25771 214.20281 -41.418067 48.469582 635.55691 -389.25771 0 388500 -389.26093 -389.26093 18.782048 14.166953 30.828789 11.350404 -389.26093 0 388600 -389.26104 -389.26104 -4.1742981 -1.7743902 -5.7422015 -5.0063026 -389.26104 0 388700 -389.26104 -389.26104 0.94940932 1.816165 -1.5460236 2.5780866 -389.26104 0 388800 -389.26104 -389.26104 0.13348874 -0.58824647 1.8208602 -0.83214749 -389.26104 0 388900 -389.26104 -389.26104 -0.095437532 -0.051799983 -0.1037796 -0.13073301 -389.26104 0 389000 -389.26104 -389.26104 -0.0042437623 -0.0033643297 0.0024766324 -0.01184359 -389.26104 0 389045 -389.26104 -389.26104 0.015011922 -0.021531111 0.042142901 0.024423976 -389.26104 0 Loop time of 0.481836 on 1 procs for 606 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 = -389.257711592 -389.261040397 -389.261040397 Force two-norm initial, final = 0.798429 6.80321e-05 Force max component initial, final = 0.768342 5.09669e-05 Final line search alpha, max atom move = 1 5.09669e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37873 | 0.37873 | 0.37873 | 0.0 | 78.60 Neigh | 0.040643 | 0.040643 | 0.040643 | 0.0 | 8.44 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.44 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.0452 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 389045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389045 -389.22615 -389.22615 156.83948 -50.263375 22.209547 498.57226 -389.22615 0 389100 -389.22811 -389.22811 -5.7451628 -9.968499 -8.5939798 1.3269904 -389.22811 0 389200 -389.22818 -389.22818 4.0821904 3.0078968 1.1118991 8.1267753 -389.22818 0 389300 -389.22818 -389.22818 0.46302255 1.235453 0.25281397 -0.099199324 -389.22818 0 389400 -389.22818 -389.22818 0.047064846 -0.011916429 0.024211029 0.12889994 -389.22818 0 389500 -389.22818 -389.22818 -0.0012605218 -0.0028321922 0.0014009473 -0.0023503205 -389.22818 0 389600 -389.22818 -389.22818 -0.0020294802 -0.001712384 -0.0024288551 -0.0019472015 -389.22818 0 389612 -389.22818 -389.22818 -1.4289976e-05 1.338169e-05 -6.8041282e-05 1.1789662e-05 -389.22818 0 Loop time of 0.469766 on 1 procs for 567 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 = -389.226152296 -389.228182223 -389.228182223 Force two-norm initial, final = 0.62646 3.46092e-07 Force max component initial, final = 0.60297 9.61349e-08 Final line search alpha, max atom move = 1 9.61349e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37439 | 0.37439 | 0.37439 | 0.0 | 79.70 Neigh | 0.033515 | 0.033515 | 0.033515 | 0.0 | 7.13 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 3.36 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04539 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 389612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389612 -389.20611 -389.20611 131.97598 17.386252 9.5396961 369.00199 -389.20611 0 389700 -389.20723 -389.20723 -11.691083 -0.45960779 -7.2830054 -27.330637 -389.20723 0 389800 -389.20723 -389.20723 0.55116218 0.63834048 1.6912628 -0.67611675 -389.20723 0 389900 -389.20723 -389.20723 -0.050370481 -0.062840839 -0.027251962 -0.061018641 -389.20723 0 390000 -389.20723 -389.20723 -0.014336504 0.0010902173 -0.026124743 -0.017974985 -389.20723 0 390055 -389.20723 -389.20723 0.0022560297 0.0029735718 0.0024162599 0.0013782575 -389.20723 0 Loop time of 0.328524 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20610708 -389.207232625 -389.207232625 Force two-norm initial, final = 0.461906 8.06244e-06 Force max component initial, final = 0.446398 3.598e-06 Final line search alpha, max atom move = 1 3.598e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26301 | 0.26301 | 0.26301 | 0.0 | 80.06 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 7.33 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 3.31 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.12 Other | | 0.03008 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 390055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390055 -389.1971 -389.1971 106.93562 84.603263 3.0106317 233.19298 -389.1971 0 390100 -389.19753 -389.19753 -19.266463 -14.48074 -17.700445 -25.618204 -389.19753 0 390200 -389.19757 -389.19757 7.2778959 10.85991 9.7004054 1.2733727 -389.19757 0 390300 -389.19757 -389.19757 0.10136367 0.14008952 0.040500752 0.12350074 -389.19757 0 390352 -389.19757 -389.19757 -0.011928112 -0.012003815 -0.005888937 -0.017891585 -389.19757 0 Loop time of 0.241119 on 1 procs for 297 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 = -389.197101048 -389.197572199 -389.197572199 Force two-norm initial, final = 0.30959 4.01658e-05 Force max component initial, final = 0.282168 2.16499e-05 Final line search alpha, max atom move = 1 2.16499e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18626 | 0.18626 | 0.18626 | 0.0 | 77.25 Neigh | 0.024318 | 0.024318 | 0.024318 | 0.0 | 10.09 Comm | 0.008291 | 0.008291 | 0.008291 | 0.0 | 3.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.12 Other | | 0.0219 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 390352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390352 -389.19619 -389.19619 42.831831 55.682917 -6.5291938 79.341769 -389.19619 0 390400 -389.19625 -389.19625 1.7605698 1.0053753 0.62718936 3.6491446 -389.19625 0 390500 -389.19625 -389.19625 -0.46720549 -0.022732697 -0.89244499 -0.48643878 -389.19625 0 390600 -389.19625 -389.19625 -0.00076968085 0.00024066361 -0.011983751 0.0094340453 -389.19625 0 390605 -389.19625 -389.19625 0.0043365325 0.0029510691 0.0053071457 0.0047513827 -389.19625 0 Loop time of 0.20484 on 1 procs for 253 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196186623 -389.196249905 -389.196249905 Force two-norm initial, final = 0.120971 1.0545e-05 Force max component initial, final = 0.096021 6.42333e-06 Final line search alpha, max atom move = 1 6.42333e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16786 | 0.16786 | 0.16786 | 0.0 | 81.95 Neigh | 0.010569 | 0.010569 | 0.010569 | 0.0 | 5.16 Comm | 0.0064967 | 0.0064967 | 0.0064967 | 0.0 | 3.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.12 Other | | 0.01962 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 390605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390605 -389.20075 -389.20075 -38.289899 -24.573625 -17.890779 -72.405294 -389.20075 0 390700 -389.20079 -389.20079 -0.14372939 -1.4894079 5.1862711 -4.1280513 -389.20079 0 390800 -389.20079 -389.20079 -0.31564091 0.44982081 -0.39484216 -1.0019014 -389.20079 0 390900 -389.20079 -389.20079 -0.25334313 0.45970464 -0.40270863 -0.8170254 -389.20079 0 391000 -389.2008 -389.2008 -0.094629642 -0.083148219 -0.13705228 -0.063688424 -389.2008 0 391100 -389.2008 -389.2008 -0.0012177591 -0.00099320128 -0.0017785569 -0.00088151909 -389.2008 0 391200 -389.2008 -389.2008 -8.2508851e-06 2.7617971e-05 -1.3029093e-05 -3.9341533e-05 -389.2008 0 391274 -389.2008 -389.2008 -4.2681457e-07 -1.605142e-06 6.5553207e-08 2.5914513e-07 -389.2008 0 Loop time of 0.49719 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200754973 -389.200795074 -389.200795074 Force two-norm initial, final = 0.0972282 1.97602e-09 Force max component initial, final = 0.0876319 1.94261e-09 Final line search alpha, max atom move = 1 1.94261e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42079 | 0.42079 | 0.42079 | 0.0 | 84.63 Neigh | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.41 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.04852 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 391274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391274 -389.21255 -389.21255 -98.155295 -66.20693 -24.34588 -203.91308 -389.21255 0 391300 -389.21289 -389.21289 -13.353332 -26.67283 -2.2744666 -11.112699 -389.21289 0 391400 -389.21292 -389.21292 -2.5360263 -5.6622556 -1.2723987 -0.67342445 -389.21292 0 391500 -389.21292 -389.21292 -0.32740441 -0.3050574 -0.57175538 -0.10540045 -389.21292 0 391600 -389.21292 -389.21292 0.2194166 0.39287116 0.018891501 0.24648713 -389.21292 0 391700 -389.21292 -389.21292 0.027215123 0.21526781 -0.21124567 0.077623227 -389.21292 0 391800 -389.21292 -389.21292 0.030352615 0.045188807 0.11905042 -0.073181384 -389.21292 0 391900 -389.21292 -389.21292 0.028060413 0.016889558 0.025790194 0.041501488 -389.21292 0 392000 -389.21292 -389.21292 0.0015904717 0.0075075301 0.0037690885 -0.0065052035 -389.21292 0 392100 -389.21292 -389.21292 -0.00012936085 -0.00041621386 -0.00064446937 0.00067260067 -389.21292 0 392200 -389.21292 -389.21292 9.0828081e-07 1.2555066e-06 9.0139989e-07 5.6793592e-07 -389.21292 0 392300 -389.21292 -389.21292 1.6206924e-08 2.3198734e-08 2.0277173e-08 5.1448646e-09 -389.21292 0 392366 -389.21292 -389.21292 1.525601e-09 3.1367149e-09 2.3238676e-09 -8.8377937e-10 -389.21292 0 Loop time of 0.808499 on 1 procs for 1092 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 = -389.212547333 -389.212920314 -389.212920314 Force two-norm initial, final = 0.269083 7.85496e-12 Force max component initial, final = 0.246781 3.79571e-12 Final line search alpha, max atom move = 1 3.79571e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68831 | 0.68831 | 0.68831 | 0.0 | 85.13 Neigh | 0.015403 | 0.015403 | 0.015403 | 0.0 | 1.91 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 3.05 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.13 Other | | 0.07889 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 392366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392366 -389.23474 -389.23474 -110.23047 -14.187524 -23.988851 -292.51505 -389.23474 0 392400 -389.23546 -389.23546 7.2334858 -17.056816 19.26369 19.493583 -389.23546 0 392500 -389.23558 -389.23558 1.1331463 -6.0262934 2.0306064 7.395126 -389.23558 0 392600 -389.23558 -389.23558 -0.32388007 0.97578503 -0.33835066 -1.6090746 -389.23558 0 392700 -389.23558 -389.23558 -0.19888736 -1.0461312 -0.2914174 0.74088657 -389.23558 0 392800 -389.23558 -389.23558 0.013403991 -0.097546051 0.14513951 -0.0073814808 -389.23558 0 392824 -389.23558 -389.23558 0.00025737944 -0.00066497935 -0.0012113768 0.0026484945 -389.23558 0 Loop time of 0.381191 on 1 procs for 458 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 = -389.234739836 -389.235578808 -389.235578808 Force two-norm initial, final = 0.369285 1.05907e-05 Force max component initial, final = 0.353955 3.20474e-06 Final line search alpha, max atom move = 1 3.20474e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30363 | 0.30363 | 0.30363 | 0.0 | 79.65 Neigh | 0.028178 | 0.028178 | 0.028178 | 0.0 | 7.39 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 3.32 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03617 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 392824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392824 -389.26758 -389.26758 -96.956954 71.831316 -24.33331 -338.36887 -389.26758 0 392900 -389.26884 -389.26884 -0.50893834 6.1835184 -8.1600081 0.44967471 -389.26884 0 393000 -389.26886 -389.26886 -0.39422125 -1.2330403 -0.016579047 0.066955567 -389.26886 0 393100 -389.26886 -389.26886 -0.50689015 -0.28273495 -0.27853542 -0.95940008 -389.26886 0 393200 -389.26886 -389.26886 -0.1692276 -0.36136495 -0.023976426 -0.12234144 -389.26886 0 393300 -389.26886 -389.26886 0.12489057 0.017944278 0.16545723 0.19127021 -389.26886 0 393400 -389.26886 -389.26886 -0.0068773582 0.038125657 0.035946321 -0.094704052 -389.26886 0 393500 -389.26886 -389.26886 0.0009099414 0.002352471 -0.002269298 0.0026466513 -389.26886 0 393531 -389.26886 -389.26886 0.0013067417 0.0016385012 0.0017291139 0.00055261009 -389.26886 0 Loop time of 0.54376 on 1 procs for 707 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26757844 -389.268861187 -389.268861187 Force two-norm initial, final = 0.438488 2.98397e-06 Force max component initial, final = 0.40936 2.0915e-06 Final line search alpha, max atom move = 1 2.0915e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4521 | 0.4521 | 0.4521 | 0.0 | 83.14 Neigh | 0.020669 | 0.020669 | 0.020669 | 0.0 | 3.80 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 3.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.13 Other | | 0.05269 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 393531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393531 -389.30955 -389.30955 -108.44601 91.65001 -36.469948 -380.51809 -389.30955 0 393600 -389.31138 -389.31138 -1.1602443 6.4089844 -11.083081 1.193364 -389.31138 0 393700 -389.31141 -389.31141 0.79625827 0.80826164 1.3062878 0.2742254 -389.31141 0 393800 -389.31141 -389.31141 0.23511157 -0.58789339 0.52182686 0.77140124 -389.31141 0 393900 -389.31141 -389.31141 -0.017804366 -0.010048321 -0.026238876 -0.017125902 -389.31141 0 393917 -389.31141 -389.31141 -0.0083055769 -0.010555514 -0.006784028 -0.0075771889 -389.31141 0 Loop time of 0.300458 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309554239 -389.311410662 -389.311410662 Force two-norm initial, final = 0.500737 2.49141e-05 Force max component initial, final = 0.46026 1.2764e-05 Final line search alpha, max atom move = 1 1.2764e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23993 | 0.23993 | 0.23993 | 0.0 | 79.85 Neigh | 0.02272 | 0.02272 | 0.02272 | 0.0 | 7.56 Comm | 0.010042 | 0.010042 | 0.010042 | 0.0 | 3.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.12 Other | | 0.02732 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 393917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393917 -389.36037 -389.36037 -144.11508 63.542322 -54.598837 -441.28872 -389.36037 0 394000 -389.36299 -389.36299 -64.358201 -63.951535 -55.894348 -73.228721 -389.36299 0 394100 -389.36302 -389.36302 -0.6031497 0.37420804 -1.4619308 -0.72172631 -389.36302 0 394200 -389.36302 -389.36302 0.19326233 0.11109676 0.62446269 -0.15577246 -389.36302 0 394300 -389.36302 -389.36302 -0.12131957 -0.11273274 -0.087563892 -0.1636621 -389.36302 0 394400 -389.36302 -389.36302 -0.0079205943 -0.004700416 -0.0066425752 -0.012418792 -389.36302 0 394500 -389.36302 -389.36302 -5.5340263e-05 8.4893175e-05 -6.0312936e-05 -0.00019060103 -389.36302 0 394600 -389.36302 -389.36302 -7.1534269e-08 1.5704944e-07 1.0218388e-08 -3.8187063e-07 -389.36302 0 394700 -389.36302 -389.36302 2.2009989e-07 3.3884057e-07 1.1390309e-07 2.0755599e-07 -389.36302 0 394800 -389.36302 -389.36302 6.0336463e-09 -2.3456055e-10 1.2945361e-08 5.3901388e-09 -389.36302 0 394865 -389.36302 -389.36302 8.0644883e-09 2.2831245e-08 -5.3459976e-09 6.708218e-09 -389.36302 0 Loop time of 0.703772 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360374879 -389.363020255 -389.363020255 Force two-norm initial, final = 0.574417 3.26539e-11 Force max component initial, final = 0.533643 2.76003e-11 Final line search alpha, max atom move = 1 2.76003e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58824 | 0.58824 | 0.58824 | 0.0 | 83.58 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.74 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 3.11 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.13 Other | | 0.06629 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 394865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394865 -389.41993 -389.41993 -176.28328 59.299126 -62.094747 -526.05421 -389.41993 0 394900 -389.4232 -389.4232 -10.546128 -27.612919 4.5128884 -8.5383525 -389.4232 0 395000 -389.4235 -389.4235 1.3650036 1.8686729 0.18235382 2.0439842 -389.4235 0 395100 -389.4235 -389.4235 -0.43650107 -1.011467 -1.2623893 0.96435306 -389.4235 0 395200 -389.4235 -389.4235 -0.25587902 -1.0356867 -0.080598324 0.34864791 -389.4235 0 395300 -389.4235 -389.4235 -0.014069681 0.0028315724 -0.024107529 -0.020933087 -389.4235 0 395400 -389.4235 -389.4235 -0.0010589725 -0.001097207 -0.0014371359 -0.00064257447 -389.4235 0 395500 -389.4235 -389.4235 -0.0002710942 -0.00045545006 -0.00026364442 -9.418813e-05 -389.4235 0 395600 -389.4235 -389.4235 -3.5571761e-05 -0.00011233544 3.8835992e-05 -3.3215831e-05 -389.4235 0 395700 -389.4235 -389.4235 -1.3908355e-07 -2.101265e-07 2.2091688e-07 -4.2804104e-07 -389.4235 0 395734 -389.4235 -389.4235 -4.4005916e-08 6.5856558e-08 -2.9995389e-09 -1.9487477e-07 -389.4235 0 Loop time of 0.664239 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 = -389.41993452 -389.42350215 -389.42350215 Force two-norm initial, final = 0.677521 2.49093e-10 Force max component initial, final = 0.635961 2.3559e-10 Final line search alpha, max atom move = 1 2.3559e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54823 | 0.54823 | 0.54823 | 0.0 | 82.53 Neigh | 0.031588 | 0.031588 | 0.031588 | 0.0 | 4.76 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 3.14 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.13 Other | | 0.06253 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 395734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395734 -389.48667 -389.48667 -196.10437 83.918933 -56.965072 -615.26698 -389.48667 0 395800 -389.49088 -389.49088 4.764553 39.671574 17.621256 -42.99917 -389.49088 0 395900 -389.49103 -389.49103 2.7955931 11.590697 1.839746 -5.0436638 -389.49103 0 396000 -389.49104 -389.49104 -0.15045341 0.87574259 0.42972634 -1.7568292 -389.49104 0 396100 -389.49104 -389.49104 0.052462364 0.057714719 0.24110161 -0.14142924 -389.49104 0 396200 -389.49104 -389.49104 0.039741217 0.060649989 0.0070287059 0.051544956 -389.49104 0 396300 -389.49104 -389.49104 0.019556881 0.031789604 0.00055264751 0.026328393 -389.49104 0 396400 -389.49104 -389.49104 0.012712249 0.078944541 -0.046689201 0.0058814086 -389.49104 0 396500 -389.49104 -389.49104 -0.00083909092 -0.0020143234 -0.00014137269 -0.00036157671 -389.49104 0 396600 -389.49104 -389.49104 -2.5679297e-07 2.3397085e-07 5.8881595e-07 -1.5931657e-06 -389.49104 0 396700 -389.49104 -389.49104 -1.4018967e-08 -1.5144816e-08 -1.3354355e-08 -1.355773e-08 -389.49104 0 396708 -389.49104 -389.49104 5.5624142e-09 -2.8328896e-09 1.873018e-08 7.899524e-10 -389.49104 0 Loop time of 0.769359 on 1 procs for 974 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 = -389.486667198 -389.491039363 -389.491039363 Force two-norm initial, final = 0.78521 2.895e-11 Force max component initial, final = 0.74354 2.26265e-11 Final line search alpha, max atom move = 1 2.26265e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 80.49 Neigh | 0.053339 | 0.053339 | 0.053339 | 0.0 | 6.93 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 3.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.12 Other | | 0.07064 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 140 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 : 396708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396708 -389.5565 -389.5565 -189.10469 113.51055 -44.151905 -636.6727 -389.5565 0 396800 -389.5607 -389.5607 10.670691 -4.2969425 18.543696 17.765318 -389.5607 0 396900 -389.56078 -389.56078 -2.2602835 -2.3346045 -4.0854598 -0.36078607 -389.56078 0 397000 -389.56078 -389.56078 0.67352502 1.0778741 0.49125993 0.45144101 -389.56078 0 397100 -389.56078 -389.56078 0.23303921 0.3984493 0.42304318 -0.12237484 -389.56078 0 397200 -389.56078 -389.56078 -0.21987197 -0.050218824 -0.24574879 -0.36364829 -389.56078 0 397300 -389.56078 -389.56078 -0.00048059302 -0.010306068 0.040014869 -0.03115058 -389.56078 0 397400 -389.56078 -389.56078 0.013648973 -0.038400877 -0.00085915158 0.080206948 -389.56078 0 397500 -389.56078 -389.56078 6.2379478e-05 0.00084073474 -0.00055415729 -9.9439019e-05 -389.56078 0 397600 -389.56078 -389.56078 2.6371909e-07 -5.4501212e-06 4.5558394e-06 1.6854391e-06 -389.56078 0 397681 -389.56078 -389.56078 1.5998848e-10 2.6337243e-09 4.0064698e-09 -6.1602287e-09 -389.56078 0 Loop time of 0.749821 on 1 procs for 973 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 = -389.556503858 -389.560780204 -389.560780204 Force two-norm initial, final = 0.811866 1.56321e-11 Force max component initial, final = 0.769085 7.44197e-12 Final line search alpha, max atom move = 1 7.44197e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60675 | 0.60675 | 0.60675 | 0.0 | 80.92 Neigh | 0.049607 | 0.049607 | 0.049607 | 0.0 | 6.62 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 3.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.12 Other | | 0.06823 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 132 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 : 397681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397681 -389.62083 -389.62083 -148.67939 127.24516 -32.3127 -540.97062 -389.62083 0 397700 -389.62325 -389.62325 28.565497 -8.928234 29.078428 65.546296 -389.62325 0 397800 -389.62373 -389.62373 -3.9604607 -4.6219703 -0.49913477 -6.760277 -389.62373 0 397900 -389.62375 -389.62375 -3.2878543 -4.9333922 4.2623468 -9.1925174 -389.62375 0 398000 -389.62376 -389.62376 -0.1016066 -0.049927828 -0.27462423 0.019732259 -389.62376 0 398100 -389.62376 -389.62376 0.028133219 0.079191655 0.032160611 -0.026952609 -389.62376 0 398200 -389.62376 -389.62376 0.035160888 -0.0051131041 0.064988346 0.045607423 -389.62376 0 398300 -389.62376 -389.62376 0.018246978 0.013046841 -0.017476051 0.059170144 -389.62376 0 398400 -389.62376 -389.62376 0.0011719061 0.0016261691 -0.0015113536 0.0034009028 -389.62376 0 398500 -389.62376 -389.62376 1.6872385e-05 1.4023452e-05 1.1785452e-05 2.4808252e-05 -389.62376 0 398600 -389.62376 -389.62376 1.864342e-08 1.7526016e-08 1.5199474e-08 2.3204771e-08 -389.62376 0 398700 -389.62376 -389.62376 -4.9430225e-09 8.7544396e-09 1.0064185e-08 -3.3647692e-08 -389.62376 0 398701 -389.62376 -389.62376 1.312726e-08 1.6347559e-08 1.4175574e-08 8.8586454e-09 -389.62376 0 Loop time of 0.77891 on 1 procs for 1020 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620825198 -389.623755534 -389.623755534 Force two-norm initial, final = 0.696303 2.87016e-11 Force max component initial, final = 0.653221 1.97313e-11 Final line search alpha, max atom move = 1 1.97313e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63431 | 0.63431 | 0.63431 | 0.0 | 81.44 Neigh | 0.048034 | 0.048034 | 0.048034 | 0.0 | 6.17 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 3.19 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.12 Other | | 0.07061 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 130 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 : 398701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398701 -389.66749 -389.66749 -92.507537 107.06776 -24.781991 -359.80838 -389.66749 0 398800 -389.6687 -389.6687 2.5782576 3.6725374 1.7445982 2.3176373 -389.6687 0 398900 -389.6687 -389.6687 0.046150058 -0.13484644 -0.23746015 0.51075676 -389.6687 0 399000 -389.6687 -389.6687 -0.0020071885 0.0019149696 -0.0039655972 -0.0039709379 -389.6687 0 399081 -389.6687 -389.6687 -1.1435972e-05 -2.0028056e-05 7.6957534e-07 -1.5049435e-05 -389.6687 0 Loop time of 0.282847 on 1 procs for 380 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 = -389.667491532 -389.668703796 -389.668703796 Force two-norm initial, final = 0.469625 7.6059e-07 Force max component initial, final = 0.434342 1.87335e-07 Final line search alpha, max atom move = 1 1.87335e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23458 | 0.23458 | 0.23458 | 0.0 | 82.93 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 4.65 Comm | 0.0088453 | 0.0088453 | 0.0088453 | 0.0 | 3.13 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.12 Other | | 0.02585 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 399081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399081 -389.6854 -389.6854 -37.132965 50.052286 -17.77089 -143.68029 -389.6854 0 399100 -389.6855 -389.6855 -3.2093814 -4.618414 -5.0696971 0.059966844 -389.6855 0 399200 -389.68552 -389.68552 -0.43840876 -0.58621128 0.18840976 -0.91742477 -389.68552 0 399300 -389.68552 -389.68552 0.37868763 0.16948903 0.669256 0.29731785 -389.68552 0 399400 -389.68552 -389.68552 -0.0025655315 -0.0028129073 -0.0016996476 -0.0031840397 -389.68552 0 399500 -389.68552 -389.68552 -0.00015006821 0.00039851492 -0.0022580322 0.0014093126 -389.68552 0 399600 -389.68552 -389.68552 -4.9175689e-06 9.3132821e-07 -1.1304274e-05 -4.3797603e-06 -389.68552 0 399700 -389.68552 -389.68552 -6.3260995e-09 -1.2674955e-10 6.8304932e-09 -2.5682042e-08 -389.68552 0 399747 -389.68552 -389.68552 1.352652e-08 5.998592e-09 1.4687321e-08 1.9893646e-08 -389.68552 0 Loop time of 0.489186 on 1 procs for 666 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 = -389.68539554 -389.685522228 -389.685522228 Force two-norm initial, final = 0.187942 3.70351e-11 Force max component initial, final = 0.173415 2.40114e-11 Final line search alpha, max atom move = 1 2.40114e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41482 | 0.41482 | 0.41482 | 0.0 | 84.80 Neigh | 0.012584 | 0.012584 | 0.012584 | 0.0 | 2.57 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.11 Other | | 0.04611 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 399747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399747 -389.6683 -389.6683 18.386361 -27.789257 -6.690509 89.638848 -389.6683 0 399800 -389.66852 -389.66852 -0.35114592 -1.9076118 0.24424276 0.6099313 -389.66852 0 399900 -389.66853 -389.66853 0.43472995 0.7598496 0.3750133 0.16932695 -389.66853 0 400000 -389.66853 -389.66853 -0.039265613 0.024061183 -0.10445424 -0.037403779 -389.66853 0 400100 -389.66853 -389.66853 -0.0048834678 0.015982977 0.11242227 -0.14305565 -389.66853 0 400200 -389.66853 -389.66853 -4.5894695e-05 0.0011773261 -0.0026310484 0.0013160383 -389.66853 0 400300 -389.66853 -389.66853 -5.1656784e-08 -3.0613033e-08 -3.5312937e-06 3.4069364e-06 -389.66853 0 400380 -389.66853 -389.66853 4.2607152e-08 3.5081471e-08 4.988116e-08 4.2858826e-08 -389.66853 0 Loop time of 0.465601 on 1 procs for 633 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 = -389.668298019 -389.66852784 -389.66852784 Force two-norm initial, final = 0.132072 1.28411e-10 Force max component initial, final = 0.108183 6.02023e-11 Final line search alpha, max atom move = 1 6.02023e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39888 | 0.39888 | 0.39888 | 0.0 | 85.67 Neigh | 0.0067322 | 0.0067322 | 0.0067322 | 0.0 | 1.45 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 3.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.04513 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 400380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400380 -389.61726 -389.61726 88.289395 -91.691274 11.965953 344.5935 -389.61726 0 400400 -389.61872 -389.61872 3.5061314 2.8892602 2.8589332 4.7702009 -389.61872 0 400500 -389.61888 -389.61888 -0.49424178 -0.080176846 -3.9035093 2.5009608 -389.61888 0 400600 -389.61888 -389.61888 -0.29223725 -0.23883966 -0.42897275 -0.20889932 -389.61888 0 400700 -389.61888 -389.61888 0.093336989 0.15848301 0.14481419 -0.023286236 -389.61888 0 400800 -389.61888 -389.61888 -0.016794231 -0.0096149943 -0.026986276 -0.013781423 -389.61888 0 400900 -389.61888 -389.61888 -0.00021917967 -0.00032834527 0.0001706835 -0.00049987723 -389.61888 0 400955 -389.61888 -389.61888 6.411182e-05 0.00013445616 9.6781083e-06 4.8201195e-05 -389.61888 0 Loop time of 0.445941 on 1 procs for 575 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 = -389.617260912 -389.618879577 -389.618879577 Force two-norm initial, final = 0.461609 6.00963e-07 Force max component initial, final = 0.415898 1.62318e-07 Final line search alpha, max atom move = 1 1.62318e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36666 | 0.36666 | 0.36666 | 0.0 | 82.22 Neigh | 0.022878 | 0.022878 | 0.022878 | 0.0 | 5.13 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 3.12 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.14 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.13 Other | | 0.04131 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 400955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400955 -389.54111 -389.54111 169.86778 -118.85546 30.327053 598.13175 -389.54111 0 401000 -389.54484 -389.54484 -19.825185 -20.12287 11.723905 -51.076589 -389.54484 0 401100 -389.54498 -389.54498 -4.6302691 -0.049562026 -5.6009018 -8.2403436 -389.54498 0 401200 -389.54498 -389.54498 -1.876082 -4.0123125 -1.9294209 0.3134875 -389.54498 0 401300 -389.54498 -389.54498 -1.0038126 -2.2117097 -0.5045614 -0.29516674 -389.54498 0 401400 -389.54498 -389.54498 -0.029057371 0.68636125 -0.45755503 -0.31597833 -389.54498 0 401500 -389.54498 -389.54498 0.025377956 0.024885125 0.012745267 0.038503476 -389.54498 0 401600 -389.54498 -389.54498 0.0012130088 0.01145293 0.0058995755 -0.013713479 -389.54498 0 401700 -389.54498 -389.54498 0.00020295833 0.0010340666 -0.00024266 -0.00018253164 -389.54498 0 Loop time of 0.563451 on 1 procs for 745 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 = -389.541109246 -389.54497866 -389.54497866 Force two-norm initial, final = 0.777494 1.30425e-06 Force max component initial, final = 0.722002 1.24874e-06 Final line search alpha, max atom move = 1 1.24874e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45826 | 0.45826 | 0.45826 | 0.0 | 81.33 Neigh | 0.035528 | 0.035528 | 0.035528 | 0.0 | 6.31 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.20 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.12 Other | | 0.05084 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 401700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401700 -389.45359 -389.45359 241.63208 -109.92419 40.54165 794.27879 -389.45359 0 401800 -389.45952 -389.45952 -1.1497779 1.8899672 -17.9292 12.5899 -389.45952 0 401900 -389.45959 -389.45959 2.0099006 -1.7952151 3.6001244 4.2247926 -389.45959 0 402000 -389.45959 -389.45959 2.4622609 0.9632777 2.446685 3.97682 -389.45959 0 402100 -389.45959 -389.45959 -0.18709506 -0.098203998 -0.47360506 0.010523867 -389.45959 0 402200 -389.45959 -389.45959 0.52580686 0.67261342 0.67932995 0.22547722 -389.45959 0 402300 -389.45959 -389.45959 -0.21830898 -0.20240667 -0.12169256 -0.33082771 -389.45959 0 402400 -389.45959 -389.45959 -0.008708055 -0.038112826 -0.10273472 0.11472338 -389.45959 0 402500 -389.45959 -389.45959 -0.023320664 -0.052390614 0.0036847281 -0.021256106 -389.45959 0 402600 -389.45959 -389.45959 -9.191379e-05 -0.00085007542 -0.00050019884 0.0010745329 -389.45959 0 402700 -389.45959 -389.45959 -7.1177799e-07 4.9188725e-06 -1.4367307e-05 7.313101e-06 -389.45959 0 402800 -389.45959 -389.45959 -1.860748e-07 -2.2190324e-07 -1.4565254e-07 -1.9066862e-07 -389.45959 0 402868 -389.45959 -389.45959 5.0196024e-10 4.9313331e-09 -4.8661314e-10 -2.9388393e-09 -389.45959 0 Loop time of 0.873921 on 1 procs for 1168 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453588573 -389.459593262 -389.459593262 Force two-norm initial, final = 1.01388 1.9006e-11 Force max component initial, final = 0.95904 5.95748e-12 Final line search alpha, max atom move = 1 5.95748e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72408 | 0.72408 | 0.72408 | 0.0 | 82.85 Neigh | 0.04023 | 0.04023 | 0.04023 | 0.0 | 4.60 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 3.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.12 Other | | 0.08111 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402868 -389.36803 -389.36803 279.00433 -84.003723 41.035267 879.98143 -389.36803 0 402900 -389.37419 -389.37419 -25.450991 -46.967714 7.0792899 -36.464549 -389.37419 0 403000 -389.37494 -389.37494 2.0735849 -1.503167 5.9095491 1.8143726 -389.37494 0 403100 -389.37495 -389.37495 3.1387186 -0.057464908 4.1278935 5.3457271 -389.37495 0 403200 -389.37495 -389.37495 1.9275974 0.87776562 3.924621 0.98040559 -389.37495 0 403300 -389.37496 -389.37496 -1.0230298 0.97280654 0.68807014 -4.729966 -389.37496 0 403400 -389.37496 -389.37496 -0.20871004 -0.79923883 0.24250747 -0.069398762 -389.37496 0 403500 -389.37496 -389.37496 0.47290646 0.30792735 0.31177894 0.79901309 -389.37496 0 403600 -389.37496 -389.37496 0.0034523535 -0.05898767 0.095813856 -0.026469125 -389.37496 0 403700 -389.37496 -389.37496 0.00019400054 0.0038811903 -0.0027611234 -0.00053806527 -389.37496 0 403745 -389.37496 -389.37496 -0.00011705687 0.00047492369 0.000216773 -0.0010428673 -389.37496 0 Loop time of 0.675909 on 1 procs for 877 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 = -389.368026377 -389.374964015 -389.374964015 Force two-norm initial, final = 1.11293 1.61857e-06 Force max component initial, final = 1.06297 1.25966e-06 Final line search alpha, max atom move = 1 1.25966e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55309 | 0.55309 | 0.55309 | 0.0 | 81.83 Neigh | 0.036938 | 0.036938 | 0.036938 | 0.0 | 5.46 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.23 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.13 Other | | 0.06303 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 403745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403745 -389.29283 -389.29283 278.7357 -56.589967 37.777331 855.01974 -389.29283 0 403800 -389.29875 -389.29875 -77.528598 -40.4749 -167.47554 -24.635352 -389.29875 0 403900 -389.29927 -389.29927 7.1040071 -2.6685129 11.568925 12.41161 -389.29927 0 404000 -389.29927 -389.29927 1.0962925 3.3181246 -0.54239531 0.51314829 -389.29927 0 404100 -389.29927 -389.29927 -0.14062508 -0.023022684 -0.25200678 -0.14684578 -389.29927 0 404200 -389.29927 -389.29927 0.015013761 -0.16311349 0.20041981 0.0077349642 -389.29927 0 404300 -389.29927 -389.29927 0.00081165748 0.00039398224 -0.00099773123 0.0030387214 -389.29927 0 404323 -389.29927 -389.29927 -0.002788748 -0.0030149857 -0.0024518419 -0.0028994164 -389.29927 0 Loop time of 0.468739 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 = -389.292828078 -389.299271937 -389.299271937 Force two-norm initial, final = 1.07728 7.4841e-06 Force max component initial, final = 1.03333 3.6458e-06 Final line search alpha, max atom move = 1 3.6458e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36722 | 0.36722 | 0.36722 | 0.0 | 78.34 Neigh | 0.043028 | 0.043028 | 0.043028 | 0.0 | 9.18 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 3.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04213 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 404323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404323 -389.23111 -389.23111 240.02229 -60.024147 22.801263 757.28975 -389.23111 0 404400 -389.23596 -389.23596 -98.266422 -76.283938 -138.46418 -80.051145 -389.23596 0 404500 -389.23611 -389.23611 1.190506 0.67494471 2.3818399 0.51473336 -389.23611 0 404600 -389.23611 -389.23611 0.6429408 0.92354909 1.1586838 -0.15341049 -389.23611 0 404700 -389.23611 -389.23611 -2.2419341 -3.7464491 -1.2425882 -1.7367651 -389.23611 0 404800 -389.23611 -389.23611 0.15762152 0.19142984 0.54318216 -0.26174745 -389.23611 0 404900 -389.23611 -389.23611 0.0035391791 0.0084139579 0.0073831867 -0.0051796073 -389.23611 0 405000 -389.23611 -389.23611 0.0069050271 0.0079478065 0.0092080692 0.0035592057 -389.23611 0 405100 -389.23611 -389.23611 -1.2343073e-06 2.5463255e-06 6.3039321e-07 -6.8796406e-06 -389.23611 0 405200 -389.23611 -389.23611 -4.2902286e-08 -1.1700897e-07 -1.2033964e-07 1.0864176e-07 -389.23611 0 405300 -389.23611 -389.23611 9.4302369e-09 2.9391743e-08 2.1401431e-09 -3.2411748e-09 -389.23611 0 405353 -389.23611 -389.23611 6.645328e-09 7.1578949e-09 4.5993063e-09 8.1787829e-09 -389.23611 0 Loop time of 0.746852 on 1 procs for 1030 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231109902 -389.236111235 -389.236111235 Force two-norm initial, final = 0.954073 1.54437e-11 Force max component initial, final = 0.915692 9.88932e-12 Final line search alpha, max atom move = 1 9.88932e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63446 | 0.63446 | 0.63446 | 0.0 | 84.95 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.20 Comm | 0.022948 | 0.022948 | 0.022948 | 0.0 | 3.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Other | | 0.07183 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 405353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405353 -389.18166 -389.18166 167.64148 -103.02238 -5.311073 611.25788 -389.18166 0 405400 -389.1848 -389.1848 -20.29171 -49.478862 -46.89369 35.497422 -389.1848 0 405500 -389.18493 -389.18493 -2.0931384 -17.703144 2.8720294 8.5516989 -389.18493 0 405600 -389.18493 -389.18493 -3.0492914 -4.6203462 -3.4747013 -1.0528267 -389.18493 0 405700 -389.18493 -389.18493 -0.0067125383 0.018971566 -0.080321588 0.041212407 -389.18493 0 405800 -389.18493 -389.18493 0.00023075616 -0.00011825013 0.00055160563 0.00025891298 -389.18493 0 405900 -389.18493 -389.18493 9.7349255e-06 1.4095176e-05 6.9978697e-06 8.1117306e-06 -389.18493 0 405962 -389.18493 -389.18493 -3.6554657e-08 -9.5310382e-09 -3.676244e-08 -6.3370492e-08 -389.18493 0 Loop time of 0.480432 on 1 procs for 609 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 = -389.181662409 -389.184928693 -389.184928693 Force two-norm initial, final = 0.778257 1.41167e-10 Force max component initial, final = 0.739442 7.66559e-11 Final line search alpha, max atom move = 1 7.66559e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38637 | 0.38637 | 0.38637 | 0.0 | 80.42 Neigh | 0.032468 | 0.032468 | 0.032468 | 0.0 | 6.76 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 3.32 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.04498 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 83 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 : 405962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405962 -389.14237 -389.14237 116.08582 -96.461329 -24.336516 469.05529 -389.14237 0 406000 -389.14425 -389.14425 -25.689365 -16.998032 -82.225088 22.155024 -389.14425 0 406100 -389.14435 -389.14435 -0.78024338 -0.55885644 0.84034727 -2.622221 -389.14435 0 406200 -389.14435 -389.14435 -0.097903084 -0.32557075 0.82433493 -0.79247343 -389.14435 0 406300 -389.14435 -389.14435 0.77494703 0.64332322 0.87732735 0.80419052 -389.14435 0 406400 -389.14435 -389.14435 -0.27720873 -0.29799956 -0.063697948 -0.46992868 -389.14435 0 406500 -389.14435 -389.14435 -0.28379127 0.07350868 -0.3692497 -0.55563279 -389.14435 0 406600 -389.14435 -389.14435 0.072467798 0.0956787 0.077611491 0.044113202 -389.14435 0 406700 -389.14435 -389.14435 -0.00031617537 0.0018248403 -0.0032736381 0.0005002717 -389.14435 0 406800 -389.14435 -389.14435 9.3878576e-06 5.6323002e-05 -4.1194728e-05 1.3035299e-05 -389.14435 0 406900 -389.14435 -389.14435 -2.0296166e-08 -1.6763751e-08 -3.2048952e-08 -1.2075795e-08 -389.14435 0 406966 -389.14435 -389.14435 -6.632205e-09 -7.0734073e-09 2.9202699e-09 -1.5743478e-08 -389.14435 0 Loop time of 0.770357 on 1 procs for 1004 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 = -389.142368331 -389.144354847 -389.144354847 Force two-norm initial, final = 0.60302 2.73738e-11 Force max component initial, final = 0.567601 1.90502e-11 Final line search alpha, max atom move = 1 1.90502e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63872 | 0.63872 | 0.63872 | 0.0 | 82.91 Neigh | 0.031032 | 0.031032 | 0.031032 | 0.0 | 4.03 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 3.20 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.12 Other | | 0.07479 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 406966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406966 -389.1139 -389.1139 105.20593 -9.6825021 -25.335909 350.63622 -389.1139 0 407000 -389.115 -389.115 4.4362571 -19.985916 18.502512 14.792175 -389.115 0 407100 -389.11508 -389.11508 -2.7446775 -0.12730552 -6.1851837 -1.9215434 -389.11508 0 407200 -389.11508 -389.11508 -0.015115469 -0.061423146 0.21192476 -0.19584802 -389.11508 0 407300 -389.11508 -389.11508 -0.01591884 -0.037133404 0.013235705 -0.023858822 -389.11508 0 407400 -389.11508 -389.11508 0.0014645271 0.008989136 0.0052507651 -0.0098463198 -389.11508 0 407462 -389.11508 -389.11508 5.0278374e-05 0.00016294472 0.00010495252 -0.00011706212 -389.11508 0 Loop time of 0.392549 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11389667 -389.115081258 -389.115081258 Force two-norm initial, final = 0.44462 4.71828e-07 Force max component initial, final = 0.424401 1.97259e-07 Final line search alpha, max atom move = 1 1.97259e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31922 | 0.31922 | 0.31922 | 0.0 | 81.32 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 5.83 Comm | 0.012581 | 0.012581 | 0.012581 | 0.0 | 3.20 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.03727 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 407462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407462 -389.09755 -389.09755 100.06273 83.572251 -20.936607 237.55256 -389.09755 0 407500 -389.0981 -389.0981 7.0054637 5.4887339 7.3854812 8.142176 -389.0981 0 407600 -389.09815 -389.09815 -1.0883071 -3.18862 -0.33724692 0.26094553 -389.09815 0 407700 -389.09815 -389.09815 -0.2683736 -0.19624993 -0.11113028 -0.49774058 -389.09815 0 407800 -389.09815 -389.09815 -0.59753607 -0.020722863 -0.97394761 -0.79793775 -389.09815 0 407900 -389.09815 -389.09815 -0.057862994 -0.070093445 -0.070718151 -0.032777386 -389.09815 0 407994 -389.09815 -389.09815 -0.0019270754 0.002852672 0.0044777481 -0.013111646 -389.09815 0 Loop time of 0.420578 on 1 procs for 532 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 = -389.097547565 -389.0981507 -389.0981507 Force two-norm initial, final = 0.31963 3.05948e-05 Force max component initial, final = 0.287583 1.58736e-05 Final line search alpha, max atom move = 1 1.58736e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3396 | 0.3396 | 0.3396 | 0.0 | 80.74 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 6.35 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 3.28 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.03989 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 407994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407994 -389.09151 -389.09151 57.484434 82.934941 -20.006029 109.52439 -389.09151 0 408000 -389.09162 -389.09162 20.524208 81.004025 -6.8596323 -12.571767 -389.09162 0 408100 -389.09167 -389.09167 -0.096750067 -1.8382394 0.40335688 1.1446323 -389.09167 0 408200 -389.09167 -389.09167 0.50973975 0.95263856 0.28928654 0.28729414 -389.09167 0 408300 -389.09167 -389.09167 0.31158721 0.17772283 0.19134892 0.56568989 -389.09167 0 408400 -389.09167 -389.09167 -0.15660469 -0.22628595 -0.10536924 -0.13815887 -389.09167 0 408500 -389.09167 -389.09167 -2.1125572e-05 8.0455243e-05 -9.808448e-06 -0.00013402351 -389.09167 0 408600 -389.09167 -389.09167 7.6298346e-06 -1.5196243e-05 -1.215513e-05 5.0240876e-05 -389.09167 0 408612 -389.09167 -389.09167 -3.1193557e-07 -3.8483095e-07 -8.4726385e-07 2.962881e-07 -389.09167 0 Loop time of 0.471415 on 1 procs for 618 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091511666 -389.091672514 -389.091672514 Force two-norm initial, final = 0.175114 2.8516e-09 Force max component initial, final = 0.132613 1.02599e-09 Final line search alpha, max atom move = 1 1.02599e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39641 | 0.39641 | 0.39641 | 0.0 | 84.09 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.81 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 3.14 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.12 Other | | 0.04629 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 408612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408612 -389.09201 -389.09201 -9.2826975 11.694647 -19.123485 -20.419254 -389.09201 0 408700 -389.09201 -389.09201 0.15857239 -0.29307826 1.893754 -1.1249585 -389.09201 0 408800 -389.09201 -389.09201 -0.15222121 0.051185056 -0.12858853 -0.37926016 -389.09201 0 408900 -389.09201 -389.09201 -0.0082725186 0.04162237 -0.076602923 0.010162997 -389.09201 0 409000 -389.09201 -389.09201 -0.015645638 -0.027377974 -0.0054882433 -0.014070696 -389.09201 0 409021 -389.09201 -389.09201 0.0012723399 0.0024578809 0.0023232472 -0.00096410845 -389.09201 0 Loop time of 0.284062 on 1 procs for 409 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 = -389.092012905 -389.092014572 -389.092014572 Force two-norm initial, final = 0.0368846 7.40189e-06 Force max component initial, final = 0.0247259 2.97621e-06 Final line search alpha, max atom move = 1 2.97621e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24635 | 0.24635 | 0.24635 | 0.0 | 86.72 Neigh | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.22 Comm | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 3.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.13 Other | | 0.02801 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409021 -389.09872 -389.09872 -72.262197 -59.237329 -16.396589 -141.15267 -389.09872 0 409100 -389.09889 -389.09889 -1.0765718 -1.2447184 -1.7135015 -0.27149554 -389.09889 0 409200 -389.0989 -389.0989 -0.22976939 -0.63153425 0.035694563 -0.093468487 -389.0989 0 409300 -389.0989 -389.0989 -0.26850746 -0.10922491 -0.14303472 -0.55326274 -389.0989 0 409400 -389.0989 -389.0989 -0.0073129923 -0.025269966 0.0050763843 -0.0017453947 -389.0989 0 409500 -389.0989 -389.0989 5.7259857e-05 0.00031907474 -6.4037692e-05 -8.3257475e-05 -389.0989 0 409600 -389.0989 -389.0989 4.1754179e-07 2.7736748e-08 3.2632146e-07 8.9856715e-07 -389.0989 0 409652 -389.0989 -389.0989 -6.293013e-08 4.1232245e-08 1.6282155e-09 -2.3165085e-07 -389.0989 0 Loop time of 0.450333 on 1 procs for 631 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 = -389.09872273 -389.098895693 -389.098895693 Force two-norm initial, final = 0.191489 2.8639e-10 Force max component initial, final = 0.170922 2.80497e-10 Final line search alpha, max atom move = 1 2.80497e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37717 | 0.37717 | 0.37717 | 0.0 | 83.75 Neigh | 0.014828 | 0.014828 | 0.014828 | 0.0 | 3.29 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 3.17 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.13 Other | | 0.04335 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 409652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409652 -389.11543 -389.11543 -112.52928 -77.311048 -11.856015 -248.42078 -389.11543 0 409700 -389.11602 -389.11602 1.8572565 2.9089656 2.4168817 0.24592232 -389.11602 0 409800 -389.11605 -389.11605 0.061723654 0.16547179 0.061740126 -0.042040948 -389.11605 0 409900 -389.11605 -389.11605 -0.099542953 -0.077463742 -0.14172251 -0.079442607 -389.11605 0 410000 -389.11605 -389.11605 -0.068721787 -0.049867743 -0.054389718 -0.1019079 -389.11605 0 410100 -389.11605 -389.11605 1.372281e-05 2.1972459e-05 -4.001145e-06 2.3197116e-05 -389.11605 0 410200 -389.11605 -389.11605 -6.2516394e-08 -2.3167019e-06 1.8544807e-06 2.7467201e-07 -389.11605 0 410300 -389.11605 -389.11605 1.2676784e-07 4.8374292e-08 2.0050547e-07 1.3142377e-07 -389.11605 0 410343 -389.11605 -389.11605 -1.9404021e-09 -3.2802221e-09 -7.28394e-10 -1.8125903e-09 -389.11605 0 Loop time of 0.523622 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115427007 -389.116046683 -389.116046683 Force two-norm initial, final = 0.326632 5.06509e-12 Force max component initial, final = 0.300778 3.97101e-12 Final line search alpha, max atom move = 1 3.97101e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43354 | 0.43354 | 0.43354 | 0.0 | 82.80 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 4.23 Comm | 0.016599 | 0.016599 | 0.016599 | 0.0 | 3.17 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.12 Other | | 0.05054 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 410343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410343 -389.14491 -389.14491 -101.86995 6.9186239 -0.76334605 -311.76513 -389.14491 0 410400 -389.14594 -389.14594 -23.480731 -58.866897 -52.865038 41.289741 -389.14594 0 410500 -389.14599 -389.14599 -0.86127987 -0.8430279 -0.48243186 -1.2583798 -389.14599 0 410600 -389.14599 -389.14599 0.139457 0.048672663 -0.028652113 0.39835046 -389.14599 0 410700 -389.14599 -389.14599 0.0013244288 0.0038012926 -0.00069142343 0.00086341706 -389.14599 0 410800 -389.14599 -389.14599 1.8429266e-06 -0.00036498822 -0.00033980498 0.00071032198 -389.14599 0 410900 -389.14599 -389.14599 -2.8888833e-06 0.00020457039 -0.00094541058 0.00073217354 -389.14599 0 411000 -389.14599 -389.14599 6.7312194e-07 -9.7750194e-06 5.2596557e-06 6.5347295e-06 -389.14599 0 411033 -389.14599 -389.14599 -3.8380116e-06 -3.955207e-06 -2.8526418e-06 -4.706186e-06 -389.14599 0 Loop time of 0.558087 on 1 procs for 690 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 = -389.144912341 -389.145993513 -389.145993513 Force two-norm initial, final = 0.394915 8.46622e-09 Force max component initial, final = 0.377399 5.69694e-09 Final line search alpha, max atom move = 1 5.69694e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44281 | 0.44281 | 0.44281 | 0.0 | 79.34 Neigh | 0.043342 | 0.043342 | 0.043342 | 0.0 | 7.77 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 3.39 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.0522 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 411033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411033 -389.1858 -389.1858 -71.337588 115.4953 10.896867 -340.40493 -389.1858 0 411100 -389.18725 -389.18725 -4.1925657 -12.767296 5.2290863 -5.0394869 -389.18725 0 411200 -389.18728 -389.18728 2.0805394 23.719603 -13.229687 -4.2482978 -389.18728 0 411300 -389.18728 -389.18728 -0.19841662 0.73932734 -0.32814336 -1.0064338 -389.18728 0 411400 -389.18728 -389.18728 1.0519095 0.64708695 2.1774873 0.33115412 -389.18728 0 411500 -389.18728 -389.18728 -0.014851791 0.0041577768 -0.026620435 -0.022092715 -389.18728 0 411600 -389.18728 -389.18728 -0.027658968 -0.027353248 -0.036757515 -0.018866142 -389.18728 0 411643 -389.18728 -389.18728 -0.0017545052 0.004090539 -0.0050265437 -0.004327511 -389.18728 0 Loop time of 0.479339 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185799031 -389.187282709 -389.187282709 Force two-norm initial, final = 0.457392 9.89308e-06 Force max component initial, final = 0.411983 6.08241e-06 Final line search alpha, max atom move = 1 6.08241e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37932 | 0.37932 | 0.37932 | 0.0 | 79.13 Neigh | 0.03892 | 0.03892 | 0.03892 | 0.0 | 8.12 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 3.39 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.12 Other | | 0.04418 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411643 -389.23542 -389.23542 -71.379322 155.75266 8.4138954 -378.30452 -389.23542 0 411700 -389.23739 -389.23739 16.567764 22.670376 18.367906 8.6650103 -389.23739 0 411800 -389.23747 -389.23747 -9.6845066 -6.5457557 -18.363642 -4.1441218 -389.23747 0 411900 -389.23747 -389.23747 -0.38555993 -1.1172993 -0.73962935 0.70024883 -389.23747 0 412000 -389.23748 -389.23748 0.0011512945 -0.13610308 0.23640871 -0.09685174 -389.23748 0 412100 -389.23748 -389.23748 0.00022403135 -0.032414051 -0.041148726 0.074234871 -389.23748 0 412200 -389.23748 -389.23748 -0.016037852 -0.034805314 -0.055220705 0.041912461 -389.23748 0 412300 -389.23748 -389.23748 -0.041821746 -0.055933866 -0.070779348 0.0012479779 -389.23748 0 412400 -389.23748 -389.23748 0.011833576 0.014835687 0.011800711 0.0088643314 -389.23748 0 412500 -389.23748 -389.23748 0.0019456936 0.00067017539 0.0021090589 0.0030578466 -389.23748 0 412600 -389.23748 -389.23748 0.000163765 0.00017320827 7.0995828e-05 0.00024709089 -389.23748 0 412700 -389.23748 -389.23748 -5.0485871e-06 -6.815306e-06 -3.0604133e-06 -5.2700421e-06 -389.23748 0 412800 -389.23748 -389.23748 1.4997264e-08 -3.3380241e-08 2.738175e-08 5.0990283e-08 -389.23748 0 412878 -389.23748 -389.23748 4.7649255e-09 8.7311139e-09 1.8870042e-12 5.5617757e-09 -389.23748 0 Loop time of 1.00935 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235424977 -389.237475108 -389.237475108 Force two-norm initial, final = 0.522778 1.49783e-11 Force max component initial, final = 0.457766 1.0562e-11 Final line search alpha, max atom move = 1 1.0562e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81262 | 0.81262 | 0.81262 | 0.0 | 80.51 Neigh | 0.065475 | 0.065475 | 0.065475 | 0.0 | 6.49 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 3.27 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.12 Other | | 0.09673 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 184 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412878 -389.29315 -389.29315 -120.82215 110.93798 -10.609028 -462.7954 -389.29315 0 412900 -389.29577 -389.29577 -2.0298654 -20.226768 -17.347612 31.484784 -389.29577 0 413000 -389.29618 -389.29618 -7.093684 -12.682658 -2.9052679 -5.6931257 -389.29618 0 413100 -389.29618 -389.29618 0.072511267 0.21324143 0.015224804 -0.010932431 -389.29618 0 413200 -389.29618 -389.29618 0.49067159 1.2768872 0.26855024 -0.073422649 -389.29618 0 413300 -389.29618 -389.29618 -0.0014474599 0.046141201 -0.0082624543 -0.042221127 -389.29618 0 413364 -389.29618 -389.29618 -0.00040305743 3.6005657e-05 -0.00044996253 -0.0007952154 -389.29618 0 Loop time of 0.38469 on 1 procs for 486 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 = -389.29314563 -389.296184589 -389.296184589 Force two-norm initial, final = 0.609759 1.87158e-06 Force max component initial, final = 0.559889 9.62084e-07 Final line search alpha, max atom move = 1 9.62084e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30841 | 0.30841 | 0.30841 | 0.0 | 80.17 Neigh | 0.027598 | 0.027598 | 0.027598 | 0.0 | 7.17 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 3.25 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.12 Other | | 0.03562 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 80 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 : 413364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413364 -389.35987 -389.35987 -189.93481 57.202338 -30.341335 -596.66543 -389.35987 0 413400 -389.36395 -389.36395 0.21615769 -11.103708 -7.1042153 18.856397 -389.36395 0 413500 -389.36435 -389.36435 -2.4416892 6.4084829 -23.474691 9.7411403 -389.36435 0 413600 -389.36437 -389.36437 1.0319991 1.0253257 1.511354 0.55931755 -389.36437 0 413700 -389.36437 -389.36437 0.0111392 -0.62835062 -0.099800871 0.7615691 -389.36437 0 413800 -389.36437 -389.36437 -0.078042566 -0.75630642 1.3501353 -0.82795659 -389.36437 0 413900 -389.36437 -389.36437 0.011481188 -0.024493242 0.060274845 -0.0013380393 -389.36437 0 414000 -389.36437 -389.36437 0.12461176 0.13619812 0.21980654 0.017830627 -389.36437 0 414100 -389.36437 -389.36437 -0.07458898 -0.068224341 -0.075517222 -0.080025377 -389.36437 0 414200 -389.36437 -389.36437 -5.9497279e-06 0.00012721749 -0.00012761796 -1.7448715e-05 -389.36437 0 414300 -389.36437 -389.36437 -2.6062233e-07 2.9392551e-07 8.3499436e-07 -1.9107869e-06 -389.36437 0 414400 -389.36437 -389.36437 -4.8480305e-09 2.4022368e-09 1.3821427e-09 -1.8328471e-08 -389.36437 0 414442 -389.36437 -389.36437 3.7146428e-09 -2.8503521e-09 1.066104e-08 3.3332408e-09 -389.36437 0 Loop time of 0.825923 on 1 procs for 1078 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 = -389.359870231 -389.364372329 -389.364372329 Force two-norm initial, final = 0.762035 1.4815e-11 Force max component initial, final = 0.721636 1.2889e-11 Final line search alpha, max atom move = 1 1.2889e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 82.41 Neigh | 0.038889 | 0.038889 | 0.038889 | 0.0 | 4.71 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 3.18 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.12 Other | | 0.07891 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 414442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414442 -389.43578 -389.43578 -251.65651 33.868104 -42.306545 -746.53108 -389.43578 0 414500 -389.44156 -389.44156 25.733092 21.694108 79.201978 -23.696808 -389.44156 0 414600 -389.4419 -389.4419 -12.375419 -13.339467 -20.160454 -3.6263353 -389.4419 0 414700 -389.44191 -389.44191 0.49158485 0.3907714 0.78455964 0.29942351 -389.44191 0 414800 -389.44191 -389.44191 -0.032072235 0.052315621 0.097220564 -0.24575289 -389.44191 0 414900 -389.44191 -389.44191 -0.03218485 0.0076755913 -0.057207577 -0.047022564 -389.44191 0 415000 -389.44191 -389.44191 -0.038417418 -0.080662246 -0.025678016 -0.0089119902 -389.44191 0 415100 -389.44191 -389.44191 -0.0033382546 -0.0038423862 -0.0050168165 -0.001155561 -389.44191 0 415200 -389.44191 -389.44191 -0.0002311319 0.0034552865 -0.0034425292 -0.00070615303 -389.44191 0 415300 -389.44191 -389.44191 -8.6836033e-08 7.8984605e-08 2.0984477e-07 -5.4933748e-07 -389.44191 0 415400 -389.44191 -389.44191 1.2593437e-08 2.2425302e-08 2.6109826e-08 -1.0754817e-08 -389.44191 0 415499 -389.44191 -389.44191 2.8163758e-10 -2.1339745e-10 -9.7853703e-12 1.0680956e-09 -389.44191 0 Loop time of 0.803288 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435775888 -389.441907938 -389.441907938 Force two-norm initial, final = 0.940449 3.05482e-12 Force max component initial, final = 0.902519 1.29132e-12 Final line search alpha, max atom move = 1 1.29132e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65317 | 0.65317 | 0.65317 | 0.0 | 81.31 Neigh | 0.046223 | 0.046223 | 0.046223 | 0.0 | 5.75 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.27 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.12 Other | | 0.07644 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 415499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415499 -389.51828 -389.51828 -277.20581 31.059498 -46.222378 -816.45454 -389.51828 0 415500 -389.51851 -389.51851 123.09375 186.7862 160.48019 22.014858 -389.51851 0 415600 -389.52475 -389.52475 -13.466901 -5.8144085 -21.888 -12.698294 -389.52475 0 415700 -389.52488 -389.52488 -3.3904153 -12.859263 4.3740722 -1.6860548 -389.52488 0 415800 -389.52488 -389.52488 -0.76465844 -2.8867816 -1.2632985 1.8561049 -389.52488 0 415900 -389.52488 -389.52488 -0.0048353537 -0.0051077966 -0.01881615 0.0094178855 -389.52488 0 416000 -389.52488 -389.52488 -0.0075931138 -0.009623619 -0.011270432 -0.0018852904 -389.52488 0 416100 -389.52488 -389.52488 -4.368514e-05 -2.9513373e-05 -3.0103894e-05 -7.1438154e-05 -389.52488 0 416200 -389.52488 -389.52488 -1.274417e-05 -1.3455834e-06 1.0367982e-05 -4.725491e-05 -389.52488 0 416201 -389.52488 -389.52488 6.734328e-06 7.2771875e-06 1.0414136e-05 2.5116607e-06 -389.52488 0 Loop time of 0.554294 on 1 procs for 702 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 = -389.518280125 -389.524881181 -389.524881181 Force two-norm initial, final = 1.02348 1.65729e-08 Force max component initial, final = 0.98654 1.25773e-08 Final line search alpha, max atom move = 1 1.25773e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43307 | 0.43307 | 0.43307 | 0.0 | 78.13 Neigh | 0.050898 | 0.050898 | 0.050898 | 0.0 | 9.18 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.44 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.12 Other | | 0.05046 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416201 -389.59817 -389.59817 -242.33333 39.988623 -31.917786 -735.07082 -389.59817 0 416300 -389.60323 -389.60323 -1.678268 9.0397185 -4.5361736 -9.5383489 -389.60323 0 416400 -389.60324 -389.60324 -0.48161538 -2.4129979 2.9955508 -2.027399 -389.60324 0 416500 -389.60324 -389.60324 0.13119869 -0.34619031 0.33735422 0.40243217 -389.60324 0 416600 -389.60324 -389.60324 0.025187012 0.028066187 0.04232078 0.0051740705 -389.60324 0 416700 -389.60324 -389.60324 0.018581244 0.055640413 0.017421479 -0.017318161 -389.60324 0 416714 -389.60324 -389.60324 0.00091600687 0.0021927791 0.0014417072 -0.00088646564 -389.60324 0 Loop time of 0.408759 on 1 procs for 513 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598171835 -389.603239328 -389.603239328 Force two-norm initial, final = 0.922051 1.10214e-05 Force max component initial, final = 0.887741 2.86368e-06 Final line search alpha, max atom move = 1 2.86368e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32543 | 0.32543 | 0.32543 | 0.0 | 79.62 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 7.50 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 3.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03848 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 416714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416714 -389.66075 -389.66075 -173.13918 30.867596 -3.7219229 -546.56321 -389.66075 0 416800 -389.6634 -389.6634 -11.789782 2.0312212 -28.373864 -9.0267031 -389.6634 0 416900 -389.66346 -389.66346 -3.497565 -1.6608917 -4.5308746 -4.3009287 -389.66346 0 417000 -389.66346 -389.66346 0.96060865 1.331783 0.58681561 0.96322738 -389.66346 0 417100 -389.66346 -389.66346 -0.006603442 -0.0055140195 -0.0059520036 -0.0083443029 -389.66346 0 417200 -389.66346 -389.66346 -0.0010124543 -0.0012979349 -0.0013872187 -0.00035220925 -389.66346 0 417300 -389.66346 -389.66346 -5.9006588e-06 3.1848088e-06 -9.7370603e-06 -1.1149725e-05 -389.66346 0 417400 -389.66346 -389.66346 6.4575675e-09 -3.5688414e-08 1.4624304e-08 4.0436812e-08 -389.66346 0 417500 -389.66346 -389.66346 1.8928577e-08 1.8513313e-08 7.9636834e-08 -4.1364415e-08 -389.66346 0 417533 -389.66346 -389.66346 -1.6760005e-09 -6.6723146e-10 1.5469438e-09 -5.9077139e-09 -389.66346 0 Loop time of 0.60582 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.660752004 -389.66346218 -389.66346218 Force two-norm initial, final = 0.686108 1.0871e-11 Force max component initial, final = 0.659818 7.13249e-12 Final line search alpha, max atom move = 1 7.13249e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48796 | 0.48796 | 0.48796 | 0.0 | 80.55 Neigh | 0.039827 | 0.039827 | 0.039827 | 0.0 | 6.57 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.34 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05689 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 417533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417533 -389.6933 -389.6933 -104.14027 -18.051851 21.950805 -316.31977 -389.6933 0 417600 -389.69408 -389.69408 8.61412 7.6069914 3.9877669 14.247602 -389.69408 0 417700 -389.6941 -389.6941 2.0726528 0.14148778 1.6689638 4.4075067 -389.6941 0 417800 -389.6941 -389.6941 -0.28769879 0.28447212 -0.43936169 -0.70820679 -389.6941 0 417900 -389.6941 -389.6941 0.01112994 0.0063955551 0.030116863 -0.0031225981 -389.6941 0 417957 -389.6941 -389.6941 -0.010970511 0.01544998 -0.045207016 -0.0031544974 -389.6941 0 Loop time of 0.312483 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693299659 -389.694100018 -389.694100018 Force two-norm initial, final = 0.396151 5.86877e-05 Force max component initial, final = 0.381768 5.45519e-05 Final line search alpha, max atom move = 1 5.45519e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24629 | 0.24629 | 0.24629 | 0.0 | 78.82 Neigh | 0.026625 | 0.026625 | 0.026625 | 0.0 | 8.52 Comm | 0.010826 | 0.010826 | 0.010826 | 0.0 | 3.46 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.13 Other | | 0.02828 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 417957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417957 -389.68972 -389.68972 -46.639323 -99.314477 32.531604 -73.135096 -389.68972 0 418000 -389.68974 -389.68974 -1.7788487 -2.7731136 -1.1222795 -1.441153 -389.68974 0 418100 -389.68974 -389.68974 -0.83199608 -1.2943386 -0.99310559 -0.20854407 -389.68974 0 418200 -389.68974 -389.68974 0.22592603 1.2138346 -0.71345002 0.1773935 -389.68974 0 418300 -389.68974 -389.68974 -0.059904292 -0.44033843 -0.076928147 0.3375537 -389.68974 0 418400 -389.68974 -389.68974 0.036095385 0.056096809 0.025587339 0.026602008 -389.68974 0 418500 -389.68974 -389.68974 9.6405365e-05 -0.0001029532 0.00042834194 -3.6172641e-05 -389.68974 0 418600 -389.68974 -389.68974 2.5993646e-07 9.6336959e-07 -2.4404127e-06 2.2568525e-06 -389.68974 0 418606 -389.68974 -389.68974 1.4306143e-06 4.1504419e-06 3.4416977e-07 -2.0276888e-07 -389.68974 0 Loop time of 0.488229 on 1 procs for 649 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 = -389.689723756 -389.689743649 -389.689743649 Force two-norm initial, final = 0.154152 5.91886e-09 Force max component initial, final = 0.119846 5.0085e-09 Final line search alpha, max atom move = 1 5.0085e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4125 | 0.4125 | 0.4125 | 0.0 | 84.49 Neigh | 0.011141 | 0.011141 | 0.011141 | 0.0 | 2.28 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.11 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.13 Other | | 0.04864 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 418606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418606 -389.65173 -389.65173 13.995443 -174.6799 34.427122 182.2391 -389.65173 0 418700 -389.65228 -389.65228 1.9746446 2.8028883 3.6307592 -0.50971378 -389.65228 0 418800 -389.65229 -389.65229 0.10542374 0.32809168 0.10036079 -0.11218126 -389.65229 0 418900 -389.65229 -389.65229 0.0022041864 0.0046799323 0.0022499657 -0.00031733895 -389.65229 0 419000 -389.65229 -389.65229 3.2958731e-05 5.9583529e-05 6.6347669e-06 3.2657896e-05 -389.65229 0 419100 -389.65229 -389.65229 5.6688787e-07 6.0959135e-07 4.7403026e-07 6.1704199e-07 -389.65229 0 419188 -389.65229 -389.65229 2.222392e-09 2.5294032e-10 3.7403363e-09 2.6738995e-09 -389.65229 0 Loop time of 0.417641 on 1 procs for 582 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651726998 -389.652285392 -389.652285392 Force two-norm initial, final = 0.323165 7.74356e-12 Force max component initial, final = 0.219903 4.51331e-12 Final line search alpha, max atom move = 1 4.51331e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34488 | 0.34488 | 0.34488 | 0.0 | 82.58 Neigh | 0.019626 | 0.019626 | 0.019626 | 0.0 | 4.70 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 3.23 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.13 Other | | 0.03901 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 419188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419188 -389.58761 -389.58761 90.209765 -207.87632 39.512278 438.99334 -389.58761 0 419200 -389.58936 -389.58936 31.160838 80.496205 -18.060596 31.046907 -389.58936 0 419300 -389.58976 -389.58976 -7.4336024 -11.106393 -5.4748134 -5.7196007 -389.58976 0 419400 -389.58976 -389.58976 0.40040128 -0.45110215 1.1409765 0.51132945 -389.58976 0 419500 -389.58976 -389.58976 0.46964329 0.54756456 0.87117492 -0.0098096005 -389.58976 0 419600 -389.58976 -389.58976 -0.10600627 0.10462073 -0.16546671 -0.25717283 -389.58976 0 419700 -389.58976 -389.58976 -0.0013638121 -0.0036630796 -0.0062965631 0.0058682065 -389.58976 0 419745 -389.58976 -389.58976 0.00024229547 -0.01626811 0.0017117182 0.015283278 -389.58976 0 Loop time of 0.400102 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 = -389.587614772 -389.589763836 -389.589763836 Force two-norm initial, final = 0.61686 3.05604e-05 Force max component initial, final = 0.529745 1.96377e-05 Final line search alpha, max atom move = 1 1.96377e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3356 | 0.3356 | 0.3356 | 0.0 | 83.88 Neigh | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.11 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.12 Other | | 0.03882 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 419745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419745 -389.50959 -389.50959 171.26382 -191.46358 50.219662 655.03538 -389.50959 0 419800 -389.51344 -389.51344 -11.44445 -18.584555 -13.167742 -2.5810525 -389.51344 0 419900 -389.51363 -389.51363 1.0294131 1.3658882 0.3772303 1.3451208 -389.51363 0 420000 -389.51364 -389.51364 -0.22729872 0.066540944 0.080701214 -0.82913831 -389.51364 0 420100 -389.51364 -389.51364 0.069220707 0.098253061 0.16246432 -0.053055259 -389.51364 0 420200 -389.51364 -389.51364 0.10782421 -0.66051405 0.40448912 0.57949757 -389.51364 0 420300 -389.51364 -389.51364 -0.041208844 -0.065429817 -0.068702366 0.010505652 -389.51364 0 420400 -389.51364 -389.51364 -0.085059018 0.0049846517 -0.11714075 -0.14302096 -389.51364 0 420500 -389.51364 -389.51364 6.7614544e-05 -0.00085841923 9.1708011e-05 0.00096955485 -389.51364 0 420600 -389.51364 -389.51364 1.6780032e-05 1.1476411e-05 2.0602909e-05 1.8260776e-05 -389.51364 0 420693 -389.51364 -389.51364 2.1399428e-09 1.6004481e-07 1.1905363e-07 -2.7267861e-07 -389.51364 0 Loop time of 0.694714 on 1 procs for 948 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.509592199 -389.513637027 -389.513637027 Force two-norm initial, final = 0.861968 4.25243e-10 Force max component initial, final = 0.790581 3.29073e-10 Final line search alpha, max atom move = 1 3.29073e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 82.52 Neigh | 0.031751 | 0.031751 | 0.031751 | 0.0 | 4.57 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.21 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.13 Other | | 0.06632 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 86 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 : 420693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420693 -389.46989 -389.46989 202.24003 74.223782 -8.32673 540.82304 -389.46989 0 420700 -389.47131 -389.47131 3.8064433 -54.690848 -8.4523359 74.562514 -389.47131 0 420800 -389.47223 -389.47223 -1.7009595 -5.6115627 -3.5909656 4.0996496 -389.47223 0 420900 -389.47225 -389.47225 0.74803475 0.90989433 2.2831682 -0.94895829 -389.47225 0 421000 -389.47225 -389.47225 -0.05183451 0.048514531 -0.034870709 -0.16914735 -389.47225 0 421100 -389.47225 -389.47225 0.021392 0.040026462 0.027166876 -0.003017337 -389.47225 0 421200 -389.47225 -389.47225 4.7184179e-05 -0.00017211881 0.00023293211 8.0739246e-05 -389.47225 0 421300 -389.47225 -389.47225 -1.492709e-06 -8.1882819e-06 5.298584e-06 -1.5884291e-06 -389.47225 0 421400 -389.47225 -389.47225 -7.1010173e-09 8.4921651e-08 -4.2819951e-08 -6.3404753e-08 -389.47225 0 421427 -389.47225 -389.47225 -5.6292987e-09 -6.1770709e-09 -6.0916564e-09 -4.6191688e-09 -389.47225 0 Loop time of 0.551104 on 1 procs for 734 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 = -389.469890901 -389.472251398 -389.472251398 Force two-norm initial, final = 0.681952 1.77875e-11 Force max component initial, final = 0.652933 7.45981e-12 Final line search alpha, max atom move = 1 7.45981e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45253 | 0.45253 | 0.45253 | 0.0 | 82.11 Neigh | 0.027199 | 0.027199 | 0.027199 | 0.0 | 4.94 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.05271 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 74 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 : 421427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421427 -389.38613 -389.38613 258.09956 -111.39614 54.873014 830.82179 -389.38613 0 421500 -389.39202 -389.39202 -38.150538 -29.524876 -85.145543 0.21880418 -389.39202 0 421600 -389.39214 -389.39214 8.9013848 -1.1894752 10.920685 16.972945 -389.39214 0 421700 -389.39215 -389.39215 -0.0012687241 0.31552946 -1.4692144 1.1498788 -389.39215 0 421786 -389.39215 -389.39215 -0.027318903 -0.014251615 -0.016864763 -0.050840331 -389.39215 0 Loop time of 0.300949 on 1 procs for 359 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 = -389.386127772 -389.3921469 -389.3921469 Force two-norm initial, final = 1.05489 7.98207e-05 Force max component initial, final = 1.00337 6.13959e-05 Final line search alpha, max atom move = 1 6.13959e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2265 | 0.2265 | 0.2265 | 0.0 | 75.26 Neigh | 0.036861 | 0.036861 | 0.036861 | 0.0 | 12.25 Comm | 0.010567 | 0.010567 | 0.010567 | 0.0 | 3.51 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.02661 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 104 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 : 421786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421786 -389.31573 -389.31573 274.3385 -58.637025 62.673969 818.97856 -389.31573 0 421800 -389.32024 -389.32024 -151.00399 -185.99549 -318.4281 51.411616 -389.32024 0 421900 -389.32146 -389.32146 -4.8375451 -11.909629 -1.4479624 -1.1550439 -389.32146 0 422000 -389.32148 -389.32148 0.50607956 0.73625928 0.40357721 0.37840219 -389.32148 0 422100 -389.32148 -389.32148 0.0832482 0.042092773 0.13498827 0.072663551 -389.32148 0 422200 -389.32148 -389.32148 -0.12452814 0.096922786 -0.1090405 -0.36146671 -389.32148 0 422300 -389.32148 -389.32148 -0.019819152 -0.058814245 0.033671347 -0.034314559 -389.32148 0 422400 -389.32148 -389.32148 -0.051318393 -0.10866662 0.01215994 -0.057448495 -389.32148 0 422500 -389.32148 -389.32148 -0.1493456 -0.11589333 -0.22102527 -0.11111821 -389.32148 0 422600 -389.32148 -389.32148 -0.0011377358 0.0043671512 -0.007615884 -0.00016447467 -389.32148 0 422700 -389.32148 -389.32148 -9.4537486e-06 0.00020007332 -0.00014943745 -7.8997114e-05 -389.32148 0 422800 -389.32148 -389.32148 -1.142782e-06 -7.6980794e-07 -1.6945217e-06 -9.6401623e-07 -389.32148 0 422900 -389.32148 -389.32148 5.4926763e-08 2.1147063e-07 -2.3524901e-08 -2.3165444e-08 -389.32148 0 422951 -389.32148 -389.32148 1.1254252e-08 1.4869184e-08 1.0096616e-08 8.7969549e-09 -389.32148 0 Loop time of 0.917707 on 1 procs for 1165 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 = -389.315728883 -389.321481759 -389.321481759 Force two-norm initial, final = 1.03265 3.34458e-11 Force max component initial, final = 0.989523 1.79752e-11 Final line search alpha, max atom move = 1 1.79752e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75432 | 0.75432 | 0.75432 | 0.0 | 82.20 Neigh | 0.042061 | 0.042061 | 0.042061 | 0.0 | 4.58 Comm | 0.029694 | 0.029694 | 0.029694 | 0.0 | 3.24 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.13 Other | | 0.0902 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 113 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 : 422951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422951 -389.2594 -389.2594 248.65335 -42.506473 52.304265 736.16225 -389.2594 0 423000 -389.26371 -389.26371 49.950421 48.724573 70.429319 30.697372 -389.26371 0 423100 -389.26398 -389.26398 -1.4711256 -2.2476487 -1.5166105 -0.64911771 -389.26398 0 423200 -389.26399 -389.26399 -1.4031175 -0.25508026 -2.6999323 -1.25434 -389.26399 0 423300 -389.26399 -389.26399 -0.092282622 -0.081942625 0.1246945 -0.31959974 -389.26399 0 423400 -389.26399 -389.26399 0.026107279 -0.023216484 0.22375896 -0.12222064 -389.26399 0 423500 -389.26399 -389.26399 0.016840115 0.016536174 0.011924314 0.022059857 -389.26399 0 423600 -389.26399 -389.26399 0.00013029071 0.00022255437 -3.2320328e-05 0.00020063807 -389.26399 0 423700 -389.26399 -389.26399 2.9442029e-08 3.08436e-07 2.7064603e-07 -4.9075594e-07 -389.26399 0 423800 -389.26399 -389.26399 1.7048247e-09 -9.7472235e-09 8.6053839e-09 6.2563136e-09 -389.26399 0 423850 -389.26399 -389.26399 -4.3421799e-10 2.4559802e-09 -5.8581023e-09 2.0994682e-09 -389.26399 0 Loop time of 0.65332 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25940316 -389.263986604 -389.263986604 Force two-norm initial, final = 0.925937 1.11467e-11 Force max component initial, final = 0.889899 7.08453e-12 Final line search alpha, max atom move = 1 7.08453e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53862 | 0.53862 | 0.53862 | 0.0 | 82.44 Neigh | 0.028855 | 0.028855 | 0.028855 | 0.0 | 4.42 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 3.25 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06367 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 423850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423850 -389.21626 -389.21626 184.17761 -72.997293 24.574225 600.95589 -389.21626 0 423900 -389.21914 -389.21914 -4.3331272 -3.1821283 -4.3926712 -5.424582 -389.21914 0 424000 -389.21929 -389.21929 -1.637289 -4.4194622 -2.7526899 2.260285 -389.21929 0 424100 -389.21929 -389.21929 -0.040249863 0.72444974 -0.22689397 -0.61830536 -389.21929 0 424200 -389.21929 -389.21929 -0.17394502 -0.26512177 -0.40866293 0.15194962 -389.21929 0 424236 -389.21929 -389.21929 -0.061637292 -0.035976927 -0.10229486 -0.046640089 -389.21929 0 Loop time of 0.326702 on 1 procs for 386 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216264233 -389.219290181 -389.219290181 Force two-norm initial, final = 0.758349 0.000155399 Force max component initial, final = 0.726781 0.000123754 Final line search alpha, max atom move = 1 0.000123754 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24997 | 0.24997 | 0.24997 | 0.0 | 76.51 Neigh | 0.034365 | 0.034365 | 0.034365 | 0.0 | 10.52 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 3.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.15 Other | | 0.03026 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 424236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424236 -389.18425 -389.18425 134.88063 -59.606582 3.5941469 460.65432 -389.18425 0 424300 -389.18599 -389.18599 -7.4066836 -0.74863832 -8.5508309 -12.920582 -389.18599 0 424400 -389.18605 -389.18605 0.1005397 0.69202113 -0.13975863 -0.25064339 -389.18605 0 424500 -389.18605 -389.18605 -0.024301793 0.1052945 -0.066388319 -0.11181156 -389.18605 0 424600 -389.18605 -389.18605 0.00018471388 -0.0016783236 0.00084630068 0.0013861645 -389.18605 0 424631 -389.18605 -389.18605 0.00051299201 -0.00034431239 -0.00017336663 0.0020566551 -389.18605 0 Loop time of 0.302189 on 1 procs for 395 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 = -389.184248086 -389.18604919 -389.18604919 Force two-norm initial, final = 0.581912 5.94046e-06 Force max component initial, final = 0.557293 2.48804e-06 Final line search alpha, max atom move = 1 2.48804e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23319 | 0.23319 | 0.23319 | 0.0 | 77.17 Neigh | 0.031565 | 0.031565 | 0.031565 | 0.0 | 10.45 Comm | 0.010385 | 0.010385 | 0.010385 | 0.0 | 3.44 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.11 Other | | 0.02666 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 88 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 : 424631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424631 -389.16357 -389.16357 119.77092 27.795688 -2.6338727 334.15094 -389.16357 0 424700 -389.16453 -389.16453 1.0155133 1.7016118 -0.19416754 1.5390956 -389.16453 0 424800 -389.16456 -389.16456 1.9194591 2.1099395 2.0889797 1.5594583 -389.16456 0 424900 -389.16456 -389.16456 -0.19643676 -0.24048204 -0.091138048 -0.25769021 -389.16456 0 425000 -389.16456 -389.16456 0.0066235419 -0.065471344 -0.13600053 0.2213425 -389.16456 0 425100 -389.16456 -389.16456 0.00080843192 0.0015159067 0.0005008617 0.00040852743 -389.16456 0 425200 -389.16456 -389.16456 2.9975721e-05 2.6744312e-05 8.7675818e-05 -2.4492965e-05 -389.16456 0 425300 -389.16456 -389.16456 8.9365063e-08 1.2606452e-06 -1.4588931e-06 4.6634313e-07 -389.16456 0 425354 -389.16456 -389.16456 -1.9716705e-08 -1.1868636e-07 -4.6550134e-08 1.0608638e-07 -389.16456 0 Loop time of 0.557367 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163565038 -389.16455979 -389.16455979 Force two-norm initial, final = 0.421321 2.06513e-10 Force max component initial, final = 0.404353 1.43646e-10 Final line search alpha, max atom move = 1 1.43646e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46284 | 0.46284 | 0.46284 | 0.0 | 83.04 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.76 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 3.19 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.05493 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 425354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425354 -389.15407 -389.15407 96.11945 92.343289 -5.9641834 201.97925 -389.15407 0 425400 -389.15445 -389.15445 7.7962793 11.47638 5.6794987 6.2329592 -389.15445 0 425500 -389.15447 -389.15447 0.25537535 -0.014854455 0.63927671 0.1417038 -389.15447 0 425600 -389.15447 -389.15447 -0.044135152 -0.013285601 -0.13482954 0.015709689 -389.15447 0 425618 -389.15447 -389.15447 -0.009495783 -0.033309225 -0.015100911 0.019922787 -389.15447 0 Loop time of 0.220463 on 1 procs for 264 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 = -389.154068922 -389.154472844 -389.154472844 Force two-norm initial, final = 0.278769 8.48407e-05 Force max component initial, final = 0.244463 4.03188e-05 Final line search alpha, max atom move = 1 4.03188e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16616 | 0.16616 | 0.16616 | 0.0 | 75.37 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 11.99 Comm | 0.0078855 | 0.0078855 | 0.0078855 | 0.0 | 3.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.12 Other | | 0.01968 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 425618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425618 -389.15267 -389.15267 31.791775 53.316875 -13.008237 55.066686 -389.15267 0 425700 -389.15272 -389.15272 0.081169159 1.0224244 -0.41330234 -0.3656146 -389.15272 0 425800 -389.15272 -389.15272 -0.0041864638 0.050080602 -0.042414699 -0.020225295 -389.15272 0 425899 -389.15272 -389.15272 0.00032214027 -0.00051613705 -0.00089894474 0.0023815026 -389.15272 0 Loop time of 0.207274 on 1 procs for 281 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 = -389.152669837 -389.152715607 -389.152715607 Force two-norm initial, final = 0.0977436 4.9789e-06 Force max component initial, final = 0.0666591 2.8829e-06 Final line search alpha, max atom move = 1 2.8829e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17431 | 0.17431 | 0.17431 | 0.0 | 84.10 Neigh | 0.00653 | 0.00653 | 0.00653 | 0.0 | 3.15 Comm | 0.0063789 | 0.0063789 | 0.0063789 | 0.0 | 3.08 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.13 Other | | 0.01976 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 425899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425899 -389.15674 -389.15674 -44.217118 -27.051376 -19.9974 -85.602578 -389.15674 0 425900 -389.15675 -389.15675 7.0129422 12.889461 16.380724 -8.2313582 -389.15675 0 426000 -389.15679 -389.15679 0.18356735 0.08815531 0.13717748 0.32536925 -389.15679 0 426100 -389.15679 -389.15679 -0.074189248 -0.16836683 -0.071407579 0.017206664 -389.15679 0 426200 -389.15679 -389.15679 -0.0011477443 -0.0016430629 0.00076931851 -0.0025694885 -389.15679 0 426247 -389.15679 -389.15679 0.00097738265 0.0007929005 0.0014622571 0.00067699036 -389.15679 0 Loop time of 0.268598 on 1 procs for 348 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156742969 -389.156792741 -389.156792741 Force two-norm initial, final = 0.113472 2.28625e-06 Force max component initial, final = 0.103628 1.77006e-06 Final line search alpha, max atom move = 1 1.77006e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22589 | 0.22589 | 0.22589 | 0.0 | 84.10 Neigh | 0.007962 | 0.007962 | 0.007962 | 0.0 | 2.96 Comm | 0.0083599 | 0.0083599 | 0.0083599 | 0.0 | 3.11 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.12 Other | | 0.02599 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 426247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426247 -389.16829 -389.16829 -103.39928 -76.274247 -23.596232 -210.32737 -389.16829 0 426300 -389.16866 -389.16866 -9.9379442 -21.288628 -0.75007907 -7.7751253 -389.16866 0 426400 -389.16869 -389.16869 -0.52876886 -1.0638535 -0.74085237 0.21839925 -389.16869 0 426500 -389.16869 -389.16869 0.2072562 -0.021122921 0.1758658 0.46702571 -389.16869 0 426590 -389.16869 -389.16869 -0.017372121 -0.01383822 -0.017194113 -0.021084032 -389.16869 0 Loop time of 0.271965 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168292796 -389.168685445 -389.168685445 Force two-norm initial, final = 0.280298 3.74305e-05 Force max component initial, final = 0.2546 2.55211e-05 Final line search alpha, max atom move = 1 2.55211e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21277 | 0.21277 | 0.21277 | 0.0 | 78.23 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 9.47 Comm | 0.0090802 | 0.0090802 | 0.0090802 | 0.0 | 3.34 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.11 Other | | 0.02399 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426590 -389.19087 -389.19087 -114.85947 -28.089075 -20.092161 -296.39718 -389.19087 0 426600 -389.19151 -389.19151 -128.87505 -167.17016 -126.61188 -92.84311 -389.19151 0 426700 -389.19173 -389.19173 -0.88285174 2.9517702 -4.0673397 -1.5329858 -389.19173 0 426800 -389.19174 -389.19174 1.6639676 0.51535808 1.9545603 2.5219844 -389.19174 0 426900 -389.19174 -389.19174 -0.082464089 -0.86306833 0.83649066 -0.2208146 -389.19174 0 427000 -389.19174 -389.19174 0.05953138 0.07642492 0.037247593 0.064921627 -389.19174 0 427100 -389.19174 -389.19174 0.0043051084 0.003410006 0.0037813334 0.0057239856 -389.19174 0 427200 -389.19174 -389.19174 3.6196315e-05 2.4610895e-05 -5.2678667e-05 0.00013665672 -389.19174 0 427300 -389.19174 -389.19174 -6.2565581e-08 -2.9535831e-07 1.4070208e-06 -1.2993593e-06 -389.19174 0 427370 -389.19174 -389.19174 3.3334604e-08 -1.292468e-06 1.0951339e-06 2.9733782e-07 -389.19174 0 Loop time of 0.586649 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 = -389.190868409 -389.19173607 -389.19173607 Force two-norm initial, final = 0.375155 2.08756e-09 Force max component initial, final = 0.358729 1.56399e-09 Final line search alpha, max atom move = 1 1.56399e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49242 | 0.49242 | 0.49242 | 0.0 | 83.94 Neigh | 0.017847 | 0.017847 | 0.017847 | 0.0 | 3.04 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 3.13 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.12 Other | | 0.0571 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 427370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427370 -389.22477 -389.22477 -92.37905 73.611071 -14.172645 -336.57558 -389.22477 0 427400 -389.22587 -389.22587 0.88421961 6.315403 38.242592 -41.905337 -389.22587 0 427500 -389.22604 -389.22604 -1.7003647 -3.9739431 -3.3753927 2.2482417 -389.22604 0 427600 -389.22606 -389.22606 -0.68357544 -3.6498264 3.957315 -2.3582149 -389.22606 0 427700 -389.22606 -389.22606 -0.22942019 -1.9727116 0.057942339 1.2265087 -389.22606 0 427800 -389.22606 -389.22606 0.046479595 0.49129649 -0.70508227 0.35322456 -389.22606 0 427900 -389.22606 -389.22606 -0.00037612065 0.00038879056 -0.00065302662 -0.00086412588 -389.22606 0 428000 -389.22606 -389.22606 0.0004512724 -0.00014183313 -0.0011297203 0.0026253706 -389.22606 0 428100 -389.22606 -389.22606 2.291117e-06 1.1030144e-05 1.1178376e-05 -1.5335169e-05 -389.22606 0 428200 -389.22606 -389.22606 -8.8359394e-08 -1.125362e-07 -6.8668681e-08 -8.3873301e-08 -389.22606 0 428230 -389.22606 -389.22606 2.3871357e-08 4.0672633e-08 1.8280363e-08 1.2661075e-08 -389.22606 0 Loop time of 0.66781 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 = -389.224772096 -389.226058079 -389.226058079 Force two-norm initial, final = 0.436511 5.66108e-11 Force max component initial, final = 0.407273 4.92045e-11 Final line search alpha, max atom move = 1 4.92045e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 80.49 Neigh | 0.044236 | 0.044236 | 0.044236 | 0.0 | 6.62 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 3.29 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.13 Other | | 0.06282 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 112 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 : 428230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428230 -389.26794 -389.26794 -89.502724 120.24277 -18.547699 -370.20324 -389.26794 0 428300 -389.26967 -389.26967 -7.7427243 -47.315561 47.887096 -23.799708 -389.26967 0 428400 -389.26974 -389.26974 0.128452 0.27217123 1.0844828 -0.97129807 -389.26974 0 428500 -389.26974 -389.26974 -0.092440819 0.64794564 -0.86885802 -0.056410076 -389.26974 0 428600 -389.26974 -389.26974 0.0043954537 -0.16531657 0.33370538 -0.15520245 -389.26974 0 428700 -389.26974 -389.26974 0.0077201844 -0.0057619103 0.0096221104 0.019300353 -389.26974 0 428800 -389.26974 -389.26974 0.0010093075 0.00078738213 0.0047449801 -0.0025044397 -389.26974 0 428900 -389.26974 -389.26974 0.0060534419 0.016246019 -0.019116763 0.021031069 -389.26974 0 429000 -389.26974 -389.26974 -7.0008412e-07 -8.9319119e-06 -1.0771594e-05 1.7603253e-05 -389.26974 0 429100 -389.26974 -389.26974 -6.6888301e-07 -6.7695878e-07 -5.9594205e-07 -7.3374819e-07 -389.26974 0 429195 -389.26974 -389.26974 -2.4600617e-10 -1.2197263e-10 1.200035e-09 -1.8160809e-09 -389.26974 0 Loop time of 0.745572 on 1 procs for 965 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 = -389.267940871 -389.269740876 -389.269740876 Force two-norm initial, final = 0.496454 3.84063e-12 Force max component initial, final = 0.447876 2.1972e-12 Final line search alpha, max atom move = 1 2.1972e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61242 | 0.61242 | 0.61242 | 0.0 | 82.14 Neigh | 0.038717 | 0.038717 | 0.038717 | 0.0 | 5.19 Comm | 0.023501 | 0.023501 | 0.023501 | 0.0 | 3.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.13 Other | | 0.06981 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 429195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429195 -389.31964 -389.31964 -124.50211 92.873089 -35.5338 -430.84563 -389.31964 0 429200 -389.32135 -389.32135 -100.44316 24.326234 -28.330839 -297.32489 -389.32135 0 429300 -389.3222 -389.3222 -37.835587 -17.818699 -19.83001 -75.858052 -389.3222 0 429400 -389.32224 -389.32224 1.0937787 0.32476808 -3.1166287 6.0731967 -389.32224 0 429500 -389.32224 -389.32224 1.0924883 0.50904373 1.340085 1.4283362 -389.32224 0 429600 -389.32224 -389.32224 0.020825068 0.075609794 -0.05926375 0.046129159 -389.32224 0 429700 -389.32224 -389.32224 0.0040440763 0.0012473293 0.017065105 -0.0061802053 -389.32224 0 429800 -389.32224 -389.32224 -0.019690332 -0.034317121 -0.010847953 -0.013905922 -389.32224 0 429900 -389.32224 -389.32224 -0.0034531587 -0.0038103136 -0.0031662648 -0.0033828975 -389.32224 0 430000 -389.32224 -389.32224 0.00014156726 -0.00045233468 0.00054152377 0.00033551267 -389.32224 0 430100 -389.32224 -389.32224 -7.4551208e-07 -4.5121183e-07 -3.6258624e-06 1.840538e-06 -389.32224 0 430200 -389.32224 -389.32224 3.6962469e-09 4.3545783e-09 -5.5377971e-10 7.2879421e-09 -389.32224 0 430226 -389.32224 -389.32224 1.8490186e-09 3.3773241e-09 4.4508095e-09 -2.2810777e-09 -389.32224 0 Loop time of 0.787572 on 1 procs for 1031 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 = -389.319642362 -389.322238091 -389.322238091 Force two-norm initial, final = 0.566365 2.40219e-11 Force max component initial, final = 0.521133 6.81549e-12 Final line search alpha, max atom move = 1 6.81549e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64999 | 0.64999 | 0.64999 | 0.0 | 82.53 Neigh | 0.037471 | 0.037471 | 0.037471 | 0.0 | 4.76 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 3.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.13 Other | | 0.07375 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430226 -389.38035 -389.38035 -170.11382 64.940242 -48.863897 -526.4178 -389.38035 0 430300 -389.38396 -389.38396 0.19781661 -2.9617667 -0.18011492 3.7353315 -389.38396 0 430400 -389.38401 -389.38401 0.10828981 -1.1143495 -0.63974448 2.0789634 -389.38401 0 430500 -389.38401 -389.38401 0.19077552 0.75413039 -0.26348184 0.081678022 -389.38401 0 430600 -389.38401 -389.38401 0.13202901 0.18920268 -0.061807535 0.2686919 -389.38401 0 430700 -389.38401 -389.38401 0.1818068 -0.057488987 0.35383716 0.24907222 -389.38401 0 430796 -389.38401 -389.38401 0.0020062035 -0.0011161939 0.0043419596 0.0027928448 -389.38401 0 Loop time of 0.477069 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 = -389.380349732 -389.384014234 -389.384014234 Force two-norm initial, final = 0.678569 7.21268e-06 Force max component initial, final = 0.636558 5.24868e-06 Final line search alpha, max atom move = 1 5.24868e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38039 | 0.38039 | 0.38039 | 0.0 | 79.73 Neigh | 0.036071 | 0.036071 | 0.036071 | 0.0 | 7.56 Comm | 0.015468 | 0.015468 | 0.015468 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04448 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 430796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430796 -389.4496 -389.4496 -207.97313 68.868342 -49.783406 -643.00433 -389.4496 0 430800 -389.45224 -389.45224 300.46457 314.44454 635.90665 -48.957474 -389.45224 0 430900 -389.4544 -389.4544 -2.0263216 -2.8619497 -1.4570028 -1.7600122 -389.4544 0 431000 -389.45442 -389.45442 -0.35603428 -4.3406384 0.086870441 3.1856651 -389.45442 0 431100 -389.45443 -389.45443 -0.16210478 -0.13790289 -0.19665859 -0.15175287 -389.45443 0 431200 -389.45443 -389.45443 0.00061452985 -0.0099569562 0.015414819 -0.0036142737 -389.45443 0 431300 -389.45443 -389.45443 -3.2070249e-05 -0.00063782854 -0.00032608691 0.00086770471 -389.45443 0 431400 -389.45443 -389.45443 -7.4166935e-07 -8.2359688e-07 -7.8381531e-07 -6.1759586e-07 -389.45443 0 431500 -389.45443 -389.45443 7.7602701e-09 1.8615989e-08 3.9455266e-08 -3.4790445e-08 -389.45443 0 431559 -389.45443 -389.45443 -7.4986918e-09 -9.6751032e-09 -1.8438881e-10 -1.2636583e-08 -389.45443 0 Loop time of 0.579404 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 = -389.449598291 -389.45442536 -389.45442536 Force two-norm initial, final = 0.817574 2.52118e-11 Force max component initial, final = 0.777254 1.52754e-11 Final line search alpha, max atom move = 1 1.52754e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 82.19 Neigh | 0.030484 | 0.030484 | 0.030484 | 0.0 | 5.26 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.13 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.12 Other | | 0.05377 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 431559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431559 -389.52463 -389.52463 -221.32042 85.371335 -43.831342 -705.50124 -389.52463 0 431600 -389.52949 -389.52949 5.4470362 6.8620247 4.0153038 5.46378 -389.52949 0 431700 -389.52985 -389.52985 1.2611009 2.7247252 1.1899665 -0.13138917 -389.52985 0 431800 -389.52985 -389.52985 -0.17903966 -0.57086353 -1.3233155 1.3570601 -389.52985 0 431900 -389.52986 -389.52986 0.30786446 0.027373379 0.39075314 0.50546686 -389.52986 0 432000 -389.52986 -389.52986 0.018206021 0.01298309 0.02194003 0.019694942 -389.52986 0 432095 -389.52986 -389.52986 -6.6939235e-05 -5.9528843e-05 -9.0540401e-05 -5.0748462e-05 -389.52986 0 Loop time of 0.431195 on 1 procs for 536 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524634818 -389.529855195 -389.529855195 Force two-norm initial, final = 0.89192 1.8119e-07 Force max component initial, final = 0.852419 1.09348e-07 Final line search alpha, max atom move = 1 1.09348e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3447 | 0.3447 | 0.3447 | 0.0 | 79.94 Neigh | 0.032163 | 0.032163 | 0.032163 | 0.0 | 7.46 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 3.24 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.03975 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 432095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432095 -389.59775 -389.59775 -195.94525 93.121045 -37.555196 -643.40159 -389.59775 0 432100 -389.60014 -389.60014 -203.27827 -105.22709 -121.93238 -382.67534 -389.60014 0 432200 -389.60181 -389.60181 -4.525477 -5.8916504 -6.6251892 -1.0595914 -389.60181 0 432300 -389.60183 -389.60183 -0.2706425 -1.4930147 0.18423296 0.49685423 -389.60183 0 432400 -389.60184 -389.60184 0.099524853 0.15971672 0.079519165 0.059338674 -389.60184 0 432500 -389.60184 -389.60184 0.068867784 0.035065509 0.081796686 0.089741157 -389.60184 0 432600 -389.60184 -389.60184 2.2005563e-05 8.9361075e-05 4.6397411e-05 -6.9741796e-05 -389.60184 0 432626 -389.60184 -389.60184 9.3382532e-05 -0.00066716475 0.00026428515 0.00068302719 -389.60184 0 Loop time of 0.431012 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597753284 -389.601835671 -389.601835671 Force two-norm initial, final = 0.815026 1.21518e-06 Force max component initial, final = 0.777035 8.24966e-07 Final line search alpha, max atom move = 1 8.24966e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 79.62 Neigh | 0.034084 | 0.034084 | 0.034084 | 0.0 | 7.91 Comm | 0.014252 | 0.014252 | 0.014252 | 0.0 | 3.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.12 Other | | 0.03885 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 432626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432626 -389.65612 -389.65612 -140.50646 78.946971 -26.441167 -474.02518 -389.65612 0 432700 -389.65819 -389.65819 -2.1841484 0.85678539 -12.599421 5.1901904 -389.65819 0 432800 -389.65824 -389.65824 -1.9193377 -2.6161072 -1.0702547 -2.0716514 -389.65824 0 432900 -389.65824 -389.65824 0.0021542291 0.021355783 0.055037281 -0.069930377 -389.65824 0 433000 -389.65824 -389.65824 0.00089256444 0.00094464568 0.00095218517 0.00078086247 -389.65824 0 433010 -389.65824 -389.65824 -1.9703099e-06 5.4997167e-07 -6.2696142e-06 -1.9128713e-07 -389.65824 0 Loop time of 0.338701 on 1 procs for 384 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 = -389.656119325 -389.658242945 -389.658242945 Force two-norm initial, final = 0.602813 2.07725e-07 Force max component initial, final = 0.572273 5.7398e-08 Final line search alpha, max atom move = 1 5.7398e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.261 | 0.261 | 0.261 | 0.0 | 77.06 Neigh | 0.035447 | 0.035447 | 0.035447 | 0.0 | 10.47 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 3.40 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.12 Other | | 0.03027 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 88 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 : 433010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433010 -389.68683 -389.68683 -78.581307 32.007276 -10.450295 -257.3009 -389.68683 0 433100 -389.68736 -389.68736 3.7162724 1.1989057 12.1603 -2.210389 -389.68736 0 433200 -389.68736 -389.68736 -0.040655648 0.4628779 -0.50983276 -0.075012076 -389.68736 0 433300 -389.68736 -389.68736 -0.087747326 -0.14682675 0.12408505 -0.24050029 -389.68736 0 433400 -389.68736 -389.68736 -0.017618203 -0.044829181 -0.040603577 0.03257815 -389.68736 0 433500 -389.68736 -389.68736 -0.0060680241 -0.025246739 0.0068287745 0.00021389181 -389.68736 0 433544 -389.68736 -389.68736 -0.00090863569 -0.00053332613 -0.00053598516 -0.0016565958 -389.68736 0 Loop time of 0.427093 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 = -389.686834827 -389.687362213 -389.687362213 Force two-norm initial, final = 0.323064 2.23568e-06 Force max component initial, final = 0.310559 1.99959e-06 Final line search alpha, max atom move = 1 1.99959e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34996 | 0.34996 | 0.34996 | 0.0 | 81.94 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 5.10 Comm | 0.013758 | 0.013758 | 0.013758 | 0.0 | 3.22 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.14 Other | | 0.0409 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 433544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433544 -389.68202 -389.68202 -16.944605 -38.755587 8.346769 -20.424997 -389.68202 0 433600 -389.68204 -389.68204 -0.23866852 -1.2488689 1.0158502 -0.48298685 -389.68204 0 433700 -389.68204 -389.68204 -0.028239357 0.024749433 -0.10306461 -0.0064028946 -389.68204 0 433756 -389.68204 -389.68204 -0.0066335676 0.0095733729 -0.044128046 0.01465397 -389.68204 0 Loop time of 0.167052 on 1 procs for 212 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 = -389.68202074 -389.682040266 -389.682040266 Force two-norm initial, final = 0.058148 5.7605e-05 Force max component initial, final = 0.0467723 5.32544e-05 Final line search alpha, max atom move = 1 5.32544e-05 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14375 | 0.14375 | 0.14375 | 0.0 | 86.05 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.55 Comm | 0.0050738 | 0.0050738 | 0.0050738 | 0.0 | 3.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.13 Other | | 0.01705 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433756 -389.64152 -389.64152 50.343908 -108.26759 24.910747 234.38857 -389.64152 0 433800 -389.64232 -389.64232 -5.3939542 -15.346122 -4.6417926 3.8060516 -389.64232 0 433900 -389.64237 -389.64237 -0.033894401 -1.1172779 0.48828542 0.52730928 -389.64237 0 434000 -389.64237 -389.64237 -0.05391384 -0.020281486 -0.043174885 -0.098285148 -389.64237 0 434100 -389.64237 -389.64237 -0.025655487 -0.021155964 -0.065995857 0.010185362 -389.64237 0 434200 -389.64237 -389.64237 -0.00034300452 -0.00074522097 -0.00036085076 7.7058172e-05 -389.64237 0 434300 -389.64237 -389.64237 -4.5368546e-06 2.7301168e-05 -2.8504088e-07 -4.0626691e-05 -389.64237 0 434400 -389.64237 -389.64237 -5.5452191e-06 -6.9605676e-06 -3.3001124e-06 -6.3749773e-06 -389.64237 0 434500 -389.64237 -389.64237 -1.0876601e-07 -1.8127834e-07 -6.9384434e-08 -7.5635266e-08 -389.64237 0 434544 -389.64237 -389.64237 -2.9483381e-09 1.301934e-09 -3.9424516e-09 -6.2044966e-09 -389.64237 0 Loop time of 0.58104 on 1 procs for 788 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 = -389.641516757 -389.642365637 -389.642365637 Force two-norm initial, final = 0.336183 1.51732e-11 Force max component initial, final = 0.282868 7.48734e-12 Final line search alpha, max atom move = 1 7.48734e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48746 | 0.48746 | 0.48746 | 0.0 | 83.89 Neigh | 0.020264 | 0.020264 | 0.020264 | 0.0 | 3.49 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 3.08 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.12 Other | | 0.05457 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 434544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434544 -389.57313 -389.57313 125.63897 -149.73671 35.345975 491.30765 -389.57313 0 434600 -389.57573 -389.57573 10.701517 5.1219931 -1.4932812 28.475838 -389.57573 0 434700 -389.57585 -389.57585 -1.5379421 -0.73571749 -7.1292658 3.2511571 -389.57585 0 434800 -389.57585 -389.57585 -0.47385364 -0.29565022 -1.5275352 0.40162446 -389.57585 0 434900 -389.57585 -389.57585 0.81571352 2.381287 0.57358599 -0.50773248 -389.57585 0 435000 -389.57585 -389.57585 -0.12384133 -0.024150347 -0.27136342 -0.076010224 -389.57585 0 435100 -389.57585 -389.57585 -0.016512092 0.11448871 -0.098670367 -0.065354619 -389.57585 0 435200 -389.57585 -389.57585 -0.0071508487 0.007717155 -0.019582236 -0.009587465 -389.57585 0 435300 -389.57585 -389.57585 1.1110187e-05 -0.001390387 -0.0033733481 0.0047970657 -389.57585 0 435400 -389.57585 -389.57585 -1.2114594e-06 -1.675821e-06 -7.5573568e-07 -1.2028214e-06 -389.57585 0 435421 -389.57585 -389.57585 7.9729415e-09 -9.4410787e-09 -1.1119435e-10 3.3471098e-08 -389.57585 0 Loop time of 0.711714 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573131347 -389.575853435 -389.575853435 Force two-norm initial, final = 0.655878 1.22735e-10 Force max component initial, final = 0.592977 4.03938e-11 Final line search alpha, max atom move = 1 4.03938e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58498 | 0.58498 | 0.58498 | 0.0 | 82.19 Neigh | 0.035138 | 0.035138 | 0.035138 | 0.0 | 4.94 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 3.19 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.13 Other | | 0.06779 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435421 -389.48987 -389.48987 199.11856 -150.9774 41.166559 707.16653 -389.48987 0 435500 -389.49459 -389.49459 -4.9550395 2.369428 -4.2438415 -12.990705 -389.49459 0 435600 -389.4947 -389.4947 -0.10301539 0.34715245 -0.49896553 -0.1572331 -389.4947 0 435700 -389.4947 -389.4947 -0.40421415 -1.0003796 -0.063394208 -0.14886865 -389.4947 0 435800 -389.4947 -389.4947 -0.0492261 0.56725913 -0.40065314 -0.31428429 -389.4947 0 435900 -389.4947 -389.4947 -0.0021211752 0.026107644 -0.011444229 -0.02102694 -389.4947 0 436000 -389.4947 -389.4947 -7.1828929e-05 7.4382736e-05 0.00013707156 -0.00042694108 -389.4947 0 436100 -389.4947 -389.4947 -1.9993862e-06 -4.8553791e-07 -1.3764832e-06 -4.1361376e-06 -389.4947 0 436152 -389.4947 -389.4947 -1.5163159e-08 -1.338356e-09 -4.9015035e-09 -3.9249618e-08 -389.4947 0 Loop time of 0.565405 on 1 procs for 731 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 = -389.489871195 -389.494697456 -389.494697456 Force two-norm initial, final = 0.914857 7.94939e-11 Force max component initial, final = 0.853686 4.73776e-11 Final line search alpha, max atom move = 1 4.73776e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46237 | 0.46237 | 0.46237 | 0.0 | 81.78 Neigh | 0.03152 | 0.03152 | 0.03152 | 0.0 | 5.57 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 3.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05269 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 436152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436152 -389.40522 -389.40522 252.07002 -120.69499 45.730769 831.17429 -389.40522 0 436200 -389.41103 -389.41103 10.78601 5.4071889 -21.69079 48.641632 -389.41103 0 436300 -389.41137 -389.41137 -5.9661399 1.0836602 -12.065804 -6.9162758 -389.41137 0 436400 -389.41138 -389.41138 0.37370589 -0.25415379 2.2819687 -0.90669728 -389.41138 0 436500 -389.41138 -389.41138 -0.019013559 -0.014520892 0.044093244 -0.086613029 -389.41138 0 436600 -389.41138 -389.41138 -0.017683729 -0.022189018 -0.015962431 -0.014899739 -389.41138 0 436700 -389.41138 -389.41138 -0.0011626292 -0.0047954834 0.0013494017 -4.1805903e-05 -389.41138 0 436800 -389.41138 -389.41138 -5.0837453e-06 -2.1368052e-05 -7.7929247e-07 6.8961085e-06 -389.41138 0 436900 -389.41138 -389.41138 -5.2895124e-09 -1.4289259e-08 -6.3784481e-09 4.7991695e-09 -389.41138 0 437000 -389.41138 -389.41138 2.3257168e-09 4.6777416e-09 5.2855586e-09 -2.9861498e-09 -389.41138 0 437004 -389.41138 -389.41138 2.9471787e-08 3.6581017e-08 2.6347116e-08 2.5487229e-08 -389.41138 0 Loop time of 0.669577 on 1 procs for 852 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405222968 -389.411377434 -389.411377434 Force two-norm initial, final = 1.05755 6.30091e-11 Force max component initial, final = 1.00373 4.42002e-11 Final line search alpha, max atom move = 1 4.42002e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53598 | 0.53598 | 0.53598 | 0.0 | 80.05 Neigh | 0.048993 | 0.048993 | 0.048993 | 0.0 | 7.32 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.31 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.12 Other | | 0.06146 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 138 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 : 437004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437004 -389.32906 -389.32906 274.26918 -74.751737 52.951489 844.60779 -389.32906 0 437100 -389.33517 -389.33517 -43.16927 -66.872211 -11.069112 -51.566488 -389.33517 0 437200 -389.33525 -389.33525 -1.1104399 3.3634498 -2.9615127 -3.7332567 -389.33525 0 437300 -389.33525 -389.33525 -0.5045298 -2.0643513 1.2352663 -0.68450439 -389.33525 0 437400 -389.33525 -389.33525 -1.7054242 -1.7664932 -1.6678052 -1.6819743 -389.33525 0 437500 -389.33526 -389.33526 -0.012908626 -0.027428415 -0.022842497 0.011545036 -389.33526 0 437600 -389.33526 -389.33526 0.11674232 0.14735464 0.13844256 0.064429768 -389.33526 0 437700 -389.33526 -389.33526 -0.092821371 -0.062802899 -0.10982045 -0.10584077 -389.33526 0 437800 -389.33526 -389.33526 0.00016308147 -0.0039763507 0.0010380928 0.0034275024 -389.33526 0 437900 -389.33526 -389.33526 -1.9904944e-07 1.5809934e-06 -3.2038348e-06 1.025693e-06 -389.33526 0 438000 -389.33526 -389.33526 3.2695497e-07 2.2552245e-07 3.952891e-07 3.6005336e-07 -389.33526 0 438033 -389.33526 -389.33526 3.0390484e-09 2.97634e-09 6.680256e-09 -5.3945066e-10 -389.33526 0 Loop time of 0.786633 on 1 procs for 1029 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32905665 -389.335255061 -389.335255061 Force two-norm initial, final = 1.06628 2.37124e-11 Force max component initial, final = 1.02042 8.07456e-12 Final line search alpha, max atom move = 1 8.07456e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 83.10 Neigh | 0.031959 | 0.031959 | 0.031959 | 0.0 | 4.06 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 3.19 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.12 Other | | 0.07476 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 438033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438033 -389.26627 -389.26627 261.17754 -46.627417 49.698212 780.46183 -389.26627 0 438100 -389.27134 -389.27134 -19.954991 -18.153743 -12.437917 -29.273311 -389.27134 0 438200 -389.27148 -389.27148 1.9979191 -2.2971292 -1.7161455 10.007032 -389.27148 0 438300 -389.27149 -389.27149 1.0190589 2.8676577 0.23880866 -0.049289548 -389.27149 0 438400 -389.27149 -389.27149 -0.43315808 -1.0262271 -0.022702982 -0.2505442 -389.27149 0 438500 -389.27149 -389.27149 0.088926212 0.089098609 -0.19311079 0.37079081 -389.27149 0 438600 -389.27149 -389.27149 0.003433482 0.0019883551 0.0037460815 0.0045660095 -389.27149 0 438691 -389.27149 -389.27149 -0.002278232 -0.00097796046 -0.0044797219 -0.0013770135 -389.27149 0 Loop time of 0.533867 on 1 procs for 658 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266266144 -389.271487995 -389.271487995 Force two-norm initial, final = 0.982191 5.8916e-06 Force max component initial, final = 0.943389 5.41736e-06 Final line search alpha, max atom move = 1 5.41736e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42565 | 0.42565 | 0.42565 | 0.0 | 79.73 Neigh | 0.03998 | 0.03998 | 0.03998 | 0.0 | 7.49 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 3.30 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.13 Other | | 0.04981 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 109 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 : 438691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438691 -389.21715 -389.21715 202.31124 -72.347543 25.533804 653.74746 -389.21715 0 438700 -389.2198 -389.2198 -101.15483 59.784342 -263.51334 -99.735502 -389.2198 0 438800 -389.22075 -389.22075 7.6515334 8.3009516 13.213591 1.4400572 -389.22075 0 438900 -389.22077 -389.22077 -0.33317325 -0.24526676 -0.80457815 0.050325151 -389.22077 0 439000 -389.22078 -389.22078 0.17506439 0.020596401 -0.4920411 0.99663787 -389.22078 0 439100 -389.22078 -389.22078 0.066947386 0.132997 -0.019956332 0.087801487 -389.22078 0 439200 -389.22078 -389.22078 0.0094329097 0.050485164 -0.041048928 0.018862494 -389.22078 0 439300 -389.22078 -389.22078 0.044478094 0.088421477 0.086045212 -0.041032408 -389.22078 0 439400 -389.22078 -389.22078 0.0033075548 -0.020390267 0.038915766 -0.008602834 -389.22078 0 439500 -389.22078 -389.22078 0.0022402901 0.0042795612 0.0010416913 0.0013996179 -389.22078 0 439600 -389.22078 -389.22078 -1.9591784e-05 -3.669042e-05 -4.0029382e-06 -1.8081993e-05 -389.22078 0 439700 -389.22078 -389.22078 -2.168076e-06 -3.3270081e-06 -5.5905936e-06 2.4133738e-06 -389.22078 0 439800 -389.22078 -389.22078 3.4610535e-07 2.6616964e-07 5.009662e-07 2.711802e-07 -389.22078 0 439900 -389.22078 -389.22078 -2.2173641e-08 -2.8967562e-08 -2.2350424e-08 -1.5202938e-08 -389.22078 0 439944 -389.22078 -389.22078 -6.4338353e-09 -1.196865e-08 1.5428947e-10 -7.4871458e-09 -389.22078 0 Loop time of 0.973006 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217150012 -389.220776234 -389.220776234 Force two-norm initial, final = 0.824739 1.78022e-11 Force max component initial, final = 0.790596 1.44799e-11 Final line search alpha, max atom move = 1 1.44799e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79724 | 0.79724 | 0.79724 | 0.0 | 81.94 Neigh | 0.049132 | 0.049132 | 0.049132 | 0.0 | 5.05 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 3.24 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.03 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.12 Other | | 0.09368 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439944 -389.17933 -389.17933 140.85314 -85.676719 0.10236504 508.13378 -389.17933 0 440000 -389.18147 -389.18147 5.886529 -7.476489 6.6844594 18.451617 -389.18147 0 440100 -389.18154 -389.18154 -0.34931349 -0.37297229 -0.36229047 -0.3126777 -389.18154 0 440200 -389.18154 -389.18154 -0.14916163 -0.77455883 0.12831279 0.19876116 -389.18154 0 440300 -389.18154 -389.18154 -0.15244648 0.32795226 -1.2756124 0.4903207 -389.18154 0 440400 -389.18154 -389.18154 -0.0088906913 0.0057893305 0.013440277 -0.045901681 -389.18154 0 440481 -389.18154 -389.18154 0.00013783317 -0.00042896263 0.0008860719 -4.3609748e-05 -389.18154 0 Loop time of 0.418116 on 1 procs for 537 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179328659 -389.181541167 -389.181541167 Force two-norm initial, final = 0.645931 1.36948e-06 Force max component initial, final = 0.61473 1.07224e-06 Final line search alpha, max atom move = 1 1.07224e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33174 | 0.33174 | 0.33174 | 0.0 | 79.34 Neigh | 0.032907 | 0.032907 | 0.032907 | 0.0 | 7.87 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 3.40 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03866 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 440481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440481 -389.15233 -389.15233 117.4881 -17.892351 -8.6669536 379.02362 -389.15233 0 440500 -389.15345 -389.15345 46.120156 41.066345 64.232398 33.061725 -389.15345 0 440600 -389.15362 -389.15362 -2.9233342 -3.8298439 -5.6572042 0.7170455 -389.15362 0 440700 -389.15362 -389.15362 -0.050900604 0.35703182 -1.4679587 0.95822506 -389.15362 0 440800 -389.15362 -389.15362 0.24742125 0.015602609 0.39883304 0.32782809 -389.15362 0 440900 -389.15362 -389.15362 0.00031502247 -0.0023777407 -0.0037107953 0.0070336034 -389.15362 0 440931 -389.15362 -389.15362 -0.0052899687 -0.030405462 -0.0061701032 0.020705659 -389.15362 0 Loop time of 0.366586 on 1 procs for 450 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 = -389.152333109 -389.153619485 -389.153619485 Force two-norm initial, final = 0.477417 5.5072e-05 Force max component initial, final = 0.458658 3.68013e-05 Final line search alpha, max atom move = 1 3.68013e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28646 | 0.28646 | 0.28646 | 0.0 | 78.14 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 9.36 Comm | 0.012297 | 0.012297 | 0.012297 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.033 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 440931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440931 -389.13705 -389.13705 107.7337 76.195351 -9.4885148 256.49425 -389.13705 0 441000 -389.13768 -389.13768 1.4278253 1.6407384 1.3024262 1.3403115 -389.13768 0 441100 -389.13769 -389.13769 -1.1173332 -2.0195538 0.53776528 -1.8702112 -389.13769 0 441200 -389.13769 -389.13769 -0.34509317 -0.3133293 -0.5239378 -0.19801241 -389.13769 0 441300 -389.13769 -389.13769 -0.00050548389 -0.0076297145 -0.0078931506 0.014006413 -389.13769 0 441400 -389.13769 -389.13769 0.00013479465 -0.00054679846 -0.00048885902 0.0014400414 -389.13769 0 441500 -389.13769 -389.13769 7.3052295e-06 0.00011760691 8.137971e-05 -0.00017707094 -389.13769 0 441600 -389.13769 -389.13769 1.5902136e-07 -6.2938629e-07 -2.9638628e-07 1.4028367e-06 -389.13769 0 441625 -389.13769 -389.13769 -3.2324277e-08 -3.9135868e-10 -6.055147e-07 5.0893323e-07 -389.13769 0 Loop time of 0.524793 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137048905 -389.137692709 -389.137692709 Force two-norm initial, final = 0.337288 9.81813e-10 Force max component initial, final = 0.31045 7.33039e-10 Final line search alpha, max atom move = 1 7.33039e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43486 | 0.43486 | 0.43486 | 0.0 | 82.86 Neigh | 0.022341 | 0.022341 | 0.022341 | 0.0 | 4.26 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.16 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.05024 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 441625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441625 -389.1318 -389.1318 63.610173 84.270048 -12.849813 119.41028 -389.1318 0 441700 -389.13197 -389.13197 -1.0610082 -1.1697544 -5.8899197 3.8766495 -389.13197 0 441800 -389.13197 -389.13197 -0.74273723 0.087743624 -0.8580809 -1.4578744 -389.13197 0 441900 -389.13197 -389.13197 0.080715057 0.63317061 0.27817153 -0.66919696 -389.13197 0 442000 -389.13197 -389.13197 0.13800359 0.028252345 0.30502561 0.080732829 -389.13197 0 442100 -389.13197 -389.13197 0.00067181415 0.010065624 -0.0062436038 -0.0018065781 -389.13197 0 442132 -389.13197 -389.13197 -4.0344294e-06 6.1779549e-05 -1.4286216e-05 -5.9596621e-05 -389.13197 0 Loop time of 0.386736 on 1 procs for 507 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 = -389.131796545 -389.131968261 -389.131968261 Force two-norm initial, final = 0.184446 2.34033e-07 Force max component initial, final = 0.144554 7.47914e-08 Final line search alpha, max atom move = 1 7.47914e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32267 | 0.32267 | 0.32267 | 0.0 | 83.43 Neigh | 0.013942 | 0.013942 | 0.013942 | 0.0 | 3.61 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 3.14 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.13 Other | | 0.03737 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442132 -389.13291 -389.13291 -9.1617445 11.957292 -18.100012 -21.342514 -389.13291 0 442200 -389.13291 -389.13291 -0.7497461 -0.79728012 0.14787673 -1.5998349 -389.13291 0 442300 -389.13291 -389.13291 0.12439647 -0.12971 0.64258734 -0.13968792 -389.13291 0 442400 -389.13291 -389.13291 -0.1535251 -0.075458039 -0.42220825 0.037090997 -389.13291 0 442500 -389.13291 -389.13291 -0.0038410841 -0.024872185 0.0048024079 0.0085465252 -389.13291 0 442600 -389.13291 -389.13291 -0.0046438193 -0.0015403184 -0.032490551 0.020099411 -389.13291 0 442700 -389.13291 -389.13291 -3.4267696e-06 -3.2846882e-05 9.660159e-06 1.2906414e-05 -389.13291 0 442800 -389.13291 -389.13291 -2.3290421e-07 -1.4299845e-06 1.8382217e-07 5.474497e-07 -389.13291 0 442900 -389.13291 -389.13291 1.1733039e-08 7.4889255e-09 1.2778704e-08 1.4931487e-08 -389.13291 0 442975 -389.13291 -389.13291 3.0674332e-09 7.0458146e-09 1.2202476e-09 9.362373e-10 -389.13291 0 Loop time of 0.582877 on 1 procs for 843 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132908447 -389.132910188 -389.132910188 Force two-norm initial, final = 0.0370013 1.01703e-11 Force max component initial, final = 0.0258391 8.53007e-12 Final line search alpha, max atom move = 1 8.53007e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 86.71 Neigh | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.22 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.00 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.13 Other | | 0.05781 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442975 -389.14003 -389.14003 -77.571282 -61.117258 -21.292128 -150.30446 -389.14003 0 443000 -389.14019 -389.14019 -1.8790016 -5.2023582 -3.194735 2.7600882 -389.14019 0 443100 -389.14021 -389.14021 0.67508877 0.63403296 1.3061857 0.085047707 -389.14021 0 443200 -389.14021 -389.14021 0.049810625 0.058768228 -0.0089645351 0.099628183 -389.14021 0 443300 -389.14021 -389.14021 0.035310814 0.06446631 0.0088031271 0.032663005 -389.14021 0 443400 -389.14021 -389.14021 -2.361072e-05 0.00062637481 4.7054595e-05 -0.00074426156 -389.14021 0 443500 -389.14021 -389.14021 2.8840024e-06 -3.327878e-06 9.8360019e-06 2.1438832e-06 -389.14021 0 443600 -389.14021 -389.14021 6.4991238e-08 5.594408e-08 1.2280139e-07 1.6228245e-08 -389.14021 0 443659 -389.14021 -389.14021 1.0882575e-08 7.4384258e-09 3.3035756e-08 -7.8264575e-09 -389.14021 0 Loop time of 0.486948 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140027379 -389.14021336 -389.14021336 Force two-norm initial, final = 0.203147 4.30568e-11 Force max component initial, final = 0.181969 3.99905e-11 Final line search alpha, max atom move = 1 3.99905e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41091 | 0.41091 | 0.41091 | 0.0 | 84.39 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 2.74 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 3.09 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.0469 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 443659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443659 -389.1568 -389.1568 -116.37327 -70.525221 -20.042875 -258.55173 -389.1568 0 443700 -389.15739 -389.15739 -0.91649585 0.72830572 3.6228068 -7.1006 -389.15739 0 443800 -389.15743 -389.15743 0.75291898 -2.1930799 2.7756321 1.6762047 -389.15743 0 443900 -389.15743 -389.15743 -0.014495124 -0.020321857 -0.0079745505 -0.015188965 -389.15743 0 444000 -389.15743 -389.15743 -6.7348459e-05 -0.00011558858 0.00015434422 -0.00024080102 -389.15743 0 444009 -389.15743 -389.15743 0.0043884596 0.0031651085 0.0056475839 0.0043526864 -389.15743 0 Loop time of 0.261268 on 1 procs for 350 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 = -389.156797605 -389.157433928 -389.157433928 Force two-norm initial, final = 0.336442 9.49921e-06 Force max component initial, final = 0.312984 6.83514e-06 Final line search alpha, max atom move = 1 6.83514e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 80.22 Neigh | 0.018886 | 0.018886 | 0.018886 | 0.0 | 7.23 Comm | 0.0084674 | 0.0084674 | 0.0084674 | 0.0 | 3.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.11 Other | | 0.02397 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 444009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444009 -389.18563 -389.18563 -103.84994 18.927872 -12.100945 -318.37674 -389.18563 0 444100 -389.1867 -389.1867 -2.3862354 -4.8150349 -3.2048477 0.86117658 -389.1867 0 444200 -389.18671 -389.18671 0.55669585 1.7493946 2.9734522 -3.0527593 -389.18671 0 444300 -389.18671 -389.18671 -1.6533295 -3.2514871 -0.67419931 -1.0343021 -389.18671 0 444400 -389.18671 -389.18671 -0.027613899 0.27503329 -0.22452237 -0.13335262 -389.18671 0 444500 -389.18671 -389.18671 0.0043063924 0.0034030924 0.0017729672 0.0077431178 -389.18671 0 444600 -389.18671 -389.18671 -0.0035173563 -0.0048846923 -0.0018981621 -0.0037692145 -389.18671 0 444700 -389.18671 -389.18671 0.0012634732 0.00077571587 0.0015929257 0.0014217781 -389.18671 0 444800 -389.18671 -389.18671 -1.0465446e-07 -1.0049331e-07 -1.8114679e-07 -3.2323269e-08 -389.18671 0 444850 -389.18671 -389.18671 -2.3066201e-08 -8.760129e-08 -1.2299585e-07 1.4139854e-07 -389.18671 0 Loop time of 0.635544 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 = -389.18563024 -389.186714035 -389.186714035 Force two-norm initial, final = 0.403278 2.52319e-10 Force max component initial, final = 0.385328 1.71134e-10 Final line search alpha, max atom move = 1 1.71134e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51435 | 0.51435 | 0.51435 | 0.0 | 80.93 Neigh | 0.039058 | 0.039058 | 0.039058 | 0.0 | 6.15 Comm | 0.020968 | 0.020968 | 0.020968 | 0.0 | 3.30 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.13 Other | | 0.06021 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 103 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 : 444850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444850 -389.22509 -389.22509 -80.368707 112.81455 -6.2504865 -347.67019 -389.22509 0 444900 -389.22654 -389.22654 2.0763958 -2.8349793 18.581883 -9.5177161 -389.22654 0 445000 -389.22659 -389.22659 -1.8843335 -2.4914454 -1.0374042 -2.1241508 -389.22659 0 445100 -389.2266 -389.2266 0.49787081 0.31965847 0.47602931 0.69792466 -389.2266 0 445200 -389.2266 -389.2266 0.029867793 -0.017150221 -0.21366231 0.32041591 -389.2266 0 445300 -389.2266 -389.2266 0.018926054 0.038789455 0.0088621861 0.0091265206 -389.2266 0 445400 -389.2266 -389.2266 0.015601187 -0.0032394264 0.091108659 -0.041065671 -389.2266 0 445500 -389.2266 -389.2266 0.0016192498 -0.0035436438 -0.00033521938 0.0087366125 -389.2266 0 445600 -389.2266 -389.2266 -1.2094632e-05 -1.4776874e-05 -1.8253217e-05 -3.2538062e-06 -389.2266 0 445700 -389.2266 -389.2266 -4.5353977e-08 -2.7957925e-07 1.8013979e-07 -3.6622466e-08 -389.2266 0 445800 -389.2266 -389.2266 -4.288829e-08 -1.9862705e-08 -2.484773e-08 -8.3954436e-08 -389.2266 0 445900 -389.2266 -389.2266 -9.944068e-09 -1.1384798e-08 1.0074276e-08 -2.8521681e-08 -389.2266 0 445909 -389.2266 -389.2266 6.8623492e-09 8.4974716e-09 2.8010489e-09 9.2885271e-09 -389.2266 0 Loop time of 0.802927 on 1 procs for 1059 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 = -389.225093722 -389.226597687 -389.226597687 Force two-norm initial, final = 0.464332 1.75483e-11 Force max component initial, final = 0.420696 1.124e-11 Final line search alpha, max atom move = 1 1.124e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66408 | 0.66408 | 0.66408 | 0.0 | 82.71 Neigh | 0.034521 | 0.034521 | 0.034521 | 0.0 | 4.30 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 3.21 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.13 Other | | 0.07731 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 445909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445909 -389.27317 -389.27317 -92.186571 128.22524 -15.08118 -389.70377 -389.27317 0 446000 -389.27527 -389.27527 -3.0214351 -0.93710699 -3.9504858 -4.1767126 -389.27527 0 446100 -389.27529 -389.27529 -0.33147234 0.6565871 -1.3253845 -0.32561963 -389.27529 0 446200 -389.27529 -389.27529 0.38749198 -0.060114648 0.68568004 0.53691054 -389.27529 0 446300 -389.27529 -389.27529 -0.0065382563 0.057475614 -0.063097166 -0.013993217 -389.27529 0 446400 -389.27529 -389.27529 -0.00023121182 0.00064355126 -0.0012199891 -0.00011719767 -389.27529 0 446500 -389.27529 -389.27529 -2.835541e-07 1.0784338e-05 2.0168674e-05 -3.1803674e-05 -389.27529 0 446598 -389.27529 -389.27529 5.0290613e-06 5.0723676e-06 4.8897278e-06 5.1250885e-06 -389.27529 0 Loop time of 0.492694 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27316979 -389.275290995 -389.275290995 Force two-norm initial, final = 0.524921 1.16504e-08 Force max component initial, final = 0.471468 6.20065e-09 Final line search alpha, max atom move = 1 6.20065e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40653 | 0.40653 | 0.40653 | 0.0 | 82.51 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 4.85 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 3.21 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.04575 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 446598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446598 -389.32984 -389.32984 -139.4787 86.034249 -33.768973 -470.70139 -389.32984 0 446600 -389.32996 -389.32996 -109.80676 -187.36866 -149.41835 7.3667193 -389.32996 0 446700 -389.3329 -389.3329 4.6934643 8.9195219 -0.023790591 5.1846615 -389.3329 0 446800 -389.33293 -389.33293 -2.8139855 -2.2898218 -3.0787862 -3.0733485 -389.33293 0 446900 -389.33293 -389.33293 0.26323923 0.47403074 0.34300882 -0.027321853 -389.33293 0 447000 -389.33293 -389.33293 -0.049955915 -0.05918862 -0.040518135 -0.050160989 -389.33293 0 447100 -389.33293 -389.33293 -0.00079474013 0.00044091511 -0.0036446168 0.00081948128 -389.33293 0 447200 -389.33293 -389.33293 -0.0025173916 -0.0031163811 -0.0025674066 -0.0018683873 -389.33293 0 447300 -389.33293 -389.33293 -6.5194732e-05 -0.00036674355 8.8574342e-05 8.2585016e-05 -389.33293 0 447400 -389.33293 -389.33293 -2.0399474e-06 1.1423497e-05 8.5482314e-06 -2.6091571e-05 -389.33293 0 447458 -389.33293 -389.33293 1.0266206e-08 1.0593004e-08 8.3791324e-09 1.1826481e-08 -389.33293 0 Loop time of 0.674992 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329843454 -389.332933998 -389.332933998 Force two-norm initial, final = 0.614059 5.31273e-11 Force max component initial, final = 0.569332 1.43048e-11 Final line search alpha, max atom move = 1 1.43048e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.557 | 0.557 | 0.557 | 0.0 | 82.52 Neigh | 0.030273 | 0.030273 | 0.030273 | 0.0 | 4.48 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 3.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06507 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 80 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 : 447458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447458 -389.39567 -389.39567 -190.43737 61.702198 -43.994784 -589.01952 -389.39567 0 447500 -389.39971 -389.39971 -13.820009 -9.5377981 -21.243893 -10.678335 -389.39971 0 447600 -389.40002 -389.40002 3.8052216 1.3102065 6.4847409 3.6207174 -389.40002 0 447700 -389.40003 -389.40003 -0.95238655 -0.90784087 -0.65534556 -1.2939732 -389.40003 0 447800 -389.40003 -389.40003 -0.42691365 -0.45089118 -0.086178726 -0.74367105 -389.40003 0 447900 -389.40003 -389.40003 0.037595524 0.2198383 0.011873735 -0.11892546 -389.40003 0 448000 -389.40003 -389.40003 0.0027837473 0.010426652 -0.00070780352 -0.0013676069 -389.40003 0 448068 -389.40003 -389.40003 0.00075682101 5.7400401e-05 0.0010540983 0.0011589643 -389.40003 0 Loop time of 0.486022 on 1 procs for 610 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 = -389.39566864 -389.400025969 -389.400025969 Force two-norm initial, final = 0.75312 1.90171e-06 Force max component initial, final = 0.712221 1.4014e-06 Final line search alpha, max atom move = 1 1.4014e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 79.26 Neigh | 0.039246 | 0.039246 | 0.039246 | 0.0 | 8.08 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 3.34 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.11 Other | | 0.04472 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 448068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448068 -389.46978 -389.46978 -230.04682 63.736077 -45.212232 -708.6643 -389.46978 0 448100 -389.47479 -389.47479 -2.9418504 6.8123392 -16.096092 0.45820129 -389.47479 0 448200 -389.4753 -389.4753 4.3018097 7.0830868 5.0084007 0.81394151 -389.4753 0 448300 -389.47531 -389.47531 -0.5421965 -0.39305488 -0.83730244 -0.39623218 -389.47531 0 448400 -389.47531 -389.47531 -0.83506551 -1.1681585 0.77046727 -2.1075053 -389.47531 0 448500 -389.47531 -389.47531 0.43706587 0.49218447 0.25604711 0.56296603 -389.47531 0 448600 -389.47531 -389.47531 -0.014239513 -0.016509681 -0.015357977 -0.010850881 -389.47531 0 448700 -389.47531 -389.47531 -0.0080752032 -0.00011420371 -0.011134907 -0.012976498 -389.47531 0 448762 -389.47531 -389.47531 0.0034246147 0.0022772178 0.0028403453 0.005156281 -389.47531 0 Loop time of 0.538651 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46978061 -389.475310099 -389.475310099 Force two-norm initial, final = 0.895418 1.04801e-05 Force max component initial, final = 0.856538 6.23251e-06 Final line search alpha, max atom move = 1 6.23251e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43919 | 0.43919 | 0.43919 | 0.0 | 81.54 Neigh | 0.02958 | 0.02958 | 0.02958 | 0.0 | 5.49 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 3.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Other | | 0.05157 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 448762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448762 -389.54803 -389.54803 -234.85615 72.251069 -42.727082 -734.09245 -389.54803 0 448800 -389.55293 -389.55293 1.1212562 4.4438488 -9.6959942 8.6159141 -389.55293 0 448900 -389.55344 -389.55344 -22.583705 -21.594457 -30.160727 -15.995932 -389.55344 0 449000 -389.55344 -389.55344 -0.0010537103 -1.0451178 -0.4131517 1.4551083 -389.55344 0 449100 -389.55345 -389.55345 -0.011783988 -0.14106506 0.034533564 0.071179532 -389.55345 0 449200 -389.55345 -389.55345 0.064206096 0.017301166 0.050271855 0.12504527 -389.55345 0 449300 -389.55345 -389.55345 0.026136733 0.019810049 0.0080087794 0.050591372 -389.55345 0 449378 -389.55345 -389.55345 0.0064213899 -0.0023365698 0.0047624841 0.016838255 -389.55345 0 Loop time of 0.478504 on 1 procs for 616 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548033804 -389.553445231 -389.553445231 Force two-norm initial, final = 0.924589 2.61939e-05 Force max component initial, final = 0.886844 2.03436e-05 Final line search alpha, max atom move = 1 2.03436e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37927 | 0.37927 | 0.37927 | 0.0 | 79.26 Neigh | 0.038581 | 0.038581 | 0.038581 | 0.0 | 8.06 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.11 Other | | 0.04396 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449378 -389.62008 -389.62008 -194.98941 72.627454 -33.670465 -623.92523 -389.62008 0 449400 -389.62323 -389.62323 27.92158 21.617663 -14.784853 76.93193 -389.62323 0 449500 -389.6238 -389.6238 6.0960988 15.911358 2.9548735 -0.57793556 -389.6238 0 449600 -389.62381 -389.62381 -0.43655491 -0.36637236 -0.65031767 -0.2929747 -389.62381 0 449700 -389.62381 -389.62381 0.37961813 0.87710588 -0.19616703 0.45791553 -389.62381 0 449800 -389.62381 -389.62381 1.2260796e-05 5.0904285e-05 1.8821517e-05 -3.2943415e-05 -389.62381 0 449900 -389.62381 -389.62381 -4.2867384e-07 2.08217e-06 -2.2119157e-06 -1.1562758e-06 -389.62381 0 449981 -389.62381 -389.62381 8.5962115e-09 -2.1954865e-08 4.160072e-08 6.1427788e-09 -389.62381 0 Loop time of 0.469628 on 1 procs for 603 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 = -389.620083829 -389.62381406 -389.62381406 Force two-norm initial, final = 0.787741 5.86913e-11 Force max component initial, final = 0.753413 5.0219e-11 Final line search alpha, max atom move = 1 5.0219e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36736 | 0.36736 | 0.36736 | 0.0 | 78.22 Neigh | 0.043333 | 0.043333 | 0.043333 | 0.0 | 9.23 Comm | 0.015787 | 0.015787 | 0.015787 | 0.0 | 3.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.12 Other | | 0.04247 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 449981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449981 -389.67177 -389.67177 -131.1237 48.836021 -14.982641 -427.22449 -389.67177 0 450000 -389.67312 -389.67312 -13.045002 -11.293249 5.5661308 -33.407888 -389.67312 0 450100 -389.67342 -389.67342 -0.33204566 -0.29459302 -0.36563943 -0.33590454 -389.67342 0 450200 -389.67342 -389.67342 0.10713863 0.19960767 0.13662351 -0.014815299 -389.67342 0 450300 -389.67342 -389.67342 0.17906157 0.41960885 0.067445419 0.050130441 -389.67342 0 450400 -389.67342 -389.67342 0.026071334 0.041281295 0.012627634 0.024305073 -389.67342 0 450500 -389.67342 -389.67342 8.7386849e-05 7.9148588e-05 0.00010269283 8.0319128e-05 -389.67342 0 450600 -389.67342 -389.67342 2.1633662e-07 2.2094265e-07 1.4870975e-07 2.7935745e-07 -389.67342 0 450696 -389.67342 -389.67342 -2.5615856e-08 -4.1289612e-08 -4.1211993e-08 5.6540383e-09 -389.67342 0 Loop time of 0.515579 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.671769705 -389.673424352 -389.673424352 Force two-norm initial, final = 0.538931 7.23125e-11 Force max component initial, final = 0.51572 4.98283e-11 Final line search alpha, max atom move = 1 4.98283e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42633 | 0.42633 | 0.42633 | 0.0 | 82.69 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 4.20 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 3.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.13 Other | | 0.04989 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 450696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450696 -389.69151 -389.69151 -66.107994 -7.4758403 6.9207835 -197.76893 -389.69151 0 450700 -389.69165 -389.69165 -3.3927505 56.427138 47.474672 -114.08006 -389.69165 0 450800 -389.69177 -389.69177 -5.1953345 -11.342884 1.1482872 -5.3914073 -389.69177 0 450900 -389.69177 -389.69177 0.26642193 -0.43760393 0.93246539 0.30440432 -389.69177 0 451000 -389.69177 -389.69177 0.21905225 -0.20894904 0.28029644 0.58580935 -389.69177 0 451100 -389.69177 -389.69177 0.0029423481 -0.005347479 -0.0057072311 0.019881754 -389.69177 0 451200 -389.69177 -389.69177 6.1456911e-06 4.9175766e-06 7.1957508e-06 6.323746e-06 -389.69177 0 451300 -389.69177 -389.69177 -3.0259483e-08 3.7821317e-09 -9.0071163e-08 -4.4894164e-09 -389.69177 0 451314 -389.69177 -389.69177 3.9484333e-10 2.1466907e-09 -5.6738659e-09 4.7117052e-09 -389.69177 0 Loop time of 0.451064 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691506693 -389.691771075 -389.691771075 Force two-norm initial, final = 0.245032 3.09914e-11 Force max component initial, final = 0.238688 6.89366e-12 Final line search alpha, max atom move = 1 6.89366e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36957 | 0.36957 | 0.36957 | 0.0 | 81.93 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 4.89 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.32 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.14 Other | | 0.04371 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 451314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451314 -389.67445 -389.67445 -3.283924 -82.554119 24.305109 48.397238 -389.67445 0 451400 -389.67456 -389.67456 -0.87498182 -0.54801682 -1.4275334 -0.64939522 -389.67456 0 451500 -389.67456 -389.67456 -0.23012228 -0.033894789 -0.73696532 0.080493279 -389.67456 0 451600 -389.67456 -389.67456 -0.29665617 -0.46636211 -0.50822805 0.084621664 -389.67456 0 451700 -389.67456 -389.67456 0.092365772 0.19434303 0.20715537 -0.12440108 -389.67456 0 451800 -389.67456 -389.67456 0.02374614 0.035692549 0.016229908 0.019315963 -389.67456 0 451900 -389.67456 -389.67456 0.00067474228 -0.00011631803 0.0010415757 0.0010989691 -389.67456 0 452000 -389.67456 -389.67456 5.4429013e-06 2.632871e-05 3.4412125e-06 -1.3441219e-05 -389.67456 0 452100 -389.67456 -389.67456 -6.3220065e-07 -6.26501e-07 -6.1494723e-07 -6.5515372e-07 -389.67456 0 452200 -389.67456 -389.67456 3.1112006e-09 3.9541356e-09 1.8217952e-09 3.5576711e-09 -389.67456 0 Loop time of 0.651149 on 1 procs for 886 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.674447324 -389.67456421 -389.67456421 Force two-norm initial, final = 0.129007 9.16468e-12 Force max component initial, final = 0.0996262 4.77217e-12 Final line search alpha, max atom move = 1 4.77217e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55848 | 0.55848 | 0.55848 | 0.0 | 85.77 Neigh | 0.0062437 | 0.0062437 | 0.0062437 | 0.0 | 0.96 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 3.06 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.14 Other | | 0.06543 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 452200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452200 -389.62394 -389.62394 64.259784 -147.26137 33.449099 306.59162 -389.62394 0 452300 -389.6252 -389.6252 0.60507379 -5.9666921 9.2636483 -1.4817348 -389.6252 0 452400 -389.6252 -389.6252 0.44188026 -0.72110554 0.10605841 1.9406879 -389.6252 0 452500 -389.6252 -389.6252 0.020035166 -0.14410297 0.12039077 0.083817705 -389.6252 0 452600 -389.6252 -389.6252 0.00065955134 0.00050895711 0.00044214857 0.0010275483 -389.6252 0 452700 -389.6252 -389.6252 1.3983599e-07 8.4036975e-08 3.5622959e-07 -2.0758595e-08 -389.6252 0 452790 -389.6252 -389.6252 8.1425702e-09 3.2204551e-09 1.1501622e-08 9.7056337e-09 -389.6252 0 Loop time of 0.422478 on 1 procs for 590 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 = -389.623936491 -389.625201924 -389.625201924 Force two-norm initial, final = 0.437871 2.042e-11 Force max component initial, final = 0.369997 1.38811e-11 Final line search alpha, max atom move = 1 1.38811e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35033 | 0.35033 | 0.35033 | 0.0 | 82.92 Neigh | 0.018018 | 0.018018 | 0.018018 | 0.0 | 4.26 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.18 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.12 Other | | 0.04007 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 452790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452790 -389.5502 -389.5502 139.95498 -173.57587 39.068315 554.37248 -389.5502 0 452800 -389.55277 -389.55277 -7.8207838 -15.029727 2.611741 -11.044366 -389.55277 0 452900 -389.55342 -389.55342 0.054924621 -0.80459345 -3.9502423 4.9196097 -389.55342 0 453000 -389.55343 -389.55343 -0.14474654 0.24672278 -0.77098291 0.090020507 -389.55343 0 453100 -389.55343 -389.55343 0.55722715 0.73003417 0.16390416 0.77774311 -389.55343 0 453200 -389.55343 -389.55343 -0.00012498429 -0.00045921148 -0.0010790062 0.0011632648 -389.55343 0 453262 -389.55343 -389.55343 -0.00013259239 -0.00045449538 -0.00016547556 0.00022219376 -389.55343 0 Loop time of 0.3639 on 1 procs for 472 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 = -389.550202214 -389.553433988 -389.553433988 Force two-norm initial, final = 0.738059 6.46651e-07 Force max component initial, final = 0.669096 5.48767e-07 Final line search alpha, max atom move = 1 5.48767e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29467 | 0.29467 | 0.29467 | 0.0 | 80.98 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 6.03 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 3.32 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.03466 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 453262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453262 -389.46669 -389.46669 209.88623 -158.19297 44.538931 743.31274 -389.46669 0 453300 -389.47147 -389.47147 -26.396076 21.568913 -77.270859 -23.486282 -389.47147 0 453400 -389.4718 -389.4718 0.34244066 -7.1499339 14.373418 -6.1961624 -389.4718 0 453500 -389.4718 -389.4718 0.42379264 0.9820349 0.030265125 0.25907789 -389.4718 0 453600 -389.4718 -389.4718 -0.006553489 -0.011406797 -0.004514448 -0.0037392218 -389.4718 0 453700 -389.4718 -389.4718 -6.4424988e-06 -4.160076e-05 3.9848315e-08 2.2233415e-05 -389.4718 0 453800 -389.4718 -389.4718 5.6378064e-09 -7.0793401e-08 -1.8508216e-08 1.0621504e-07 -389.4718 0 453836 -389.4718 -389.4718 -1.490626e-08 3.3503593e-08 2.7645086e-07 -3.5467323e-07 -389.4718 0 Loop time of 0.455233 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466691695 -389.471801303 -389.471801303 Force two-norm initial, final = 0.958956 5.46007e-10 Force max component initial, final = 0.897354 4.28138e-10 Final line search alpha, max atom move = 1 4.28138e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37104 | 0.37104 | 0.37104 | 0.0 | 81.51 Neigh | 0.024485 | 0.024485 | 0.024485 | 0.0 | 5.38 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 3.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.04424 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 453836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453836 -389.43155 -389.43155 187.59468 73.315238 -29.397593 518.86639 -389.43155 0 453900 -389.43367 -389.43367 5.8181984 15.308352 -8.0376406 10.183884 -389.43367 0 454000 -389.43371 -389.43371 2.3545614 3.3538027 -1.9744684 5.6843499 -389.43371 0 454100 -389.43372 -389.43372 -0.18850787 -0.23152579 -0.27601975 -0.057978085 -389.43372 0 454200 -389.43372 -389.43372 0.099007436 0.17272466 0.019862366 0.10443528 -389.43372 0 454300 -389.43372 -389.43372 -0.00076121899 0.00063483638 -0.0025198538 -0.00039863957 -389.43372 0 454400 -389.43372 -389.43372 -4.9586009e-11 8.5237367e-08 -2.2701561e-07 1.4162948e-07 -389.43372 0 454500 -389.43372 -389.43372 -7.3512848e-08 -5.5313012e-08 -6.8551938e-08 -9.6673596e-08 -389.43372 0 454510 -389.43372 -389.43372 2.6419991e-08 2.3751435e-08 1.7663921e-08 3.7844616e-08 -389.43372 0 Loop time of 0.505121 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431548124 -389.433715362 -389.433715362 Force two-norm initial, final = 0.654643 5.97549e-11 Force max component initial, final = 0.626627 4.57038e-11 Final line search alpha, max atom move = 1 4.57038e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41995 | 0.41995 | 0.41995 | 0.0 | 83.14 Neigh | 0.019439 | 0.019439 | 0.019439 | 0.0 | 3.85 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.13 Other | | 0.04893 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 454510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454510 -389.34625 -389.34625 275.20308 -84.205056 44.40671 865.40758 -389.34625 0 454600 -389.35274 -389.35274 -83.318065 -65.073985 -87.502665 -97.377545 -389.35274 0 454700 -389.35285 -389.35285 2.3778234 -1.6843869 11.551069 -2.7332124 -389.35285 0 454800 -389.35285 -389.35285 0.18197647 -0.23803409 0.3079114 0.4760521 -389.35285 0 454900 -389.35285 -389.35285 0.0029648463 0.0032716901 0.0098109486 -0.0041880999 -389.35285 0 454904 -389.35285 -389.35285 0.0035001639 -0.014752034 -0.016580711 0.041833236 -389.35285 0 Loop time of 0.329113 on 1 procs for 394 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 = -389.346252167 -389.352850415 -389.352850415 Force two-norm initial, final = 1.0937 5.89807e-05 Force max component initial, final = 1.04546 5.05351e-05 Final line search alpha, max atom move = 1 5.05351e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24639 | 0.24639 | 0.24639 | 0.0 | 74.87 Neigh | 0.041575 | 0.041575 | 0.041575 | 0.0 | 12.63 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 3.54 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.11 Other | | 0.02903 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454904 -389.27712 -389.27712 270.13205 -52.563964 43.375275 819.58484 -389.27712 0 455000 -389.28291 -389.28291 -16.057956 -12.425333 -30.919981 -4.8285547 -389.28291 0 455100 -389.28295 -389.28295 0.5226723 0.97543231 -0.089516169 0.68210076 -389.28295 0 455200 -389.28296 -389.28296 -0.91529386 -3.1728924 0.65348693 -0.22647609 -389.28296 0 455300 -389.28296 -389.28296 0.62390184 0.80774923 0.22533282 0.83862348 -389.28296 0 455400 -389.28296 -389.28296 0.016405836 0.016721196 0.011624603 0.020871708 -389.28296 0 455500 -389.28296 -389.28296 0.024594762 -0.0021649832 0.034366092 0.041583177 -389.28296 0 455588 -389.28296 -389.28296 0.0024589652 0.0062122953 -0.0039831962 0.0051477965 -389.28296 0 Loop time of 0.531997 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277119711 -389.282957762 -389.282957762 Force two-norm initial, final = 1.03199 1.11462e-05 Force max component initial, final = 0.990604 7.51257e-06 Final line search alpha, max atom move = 1 7.51257e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 79.49 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 7.64 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.05004 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 109 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 : 455588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455588 -389.22181 -389.22181 221.15881 -67.394914 25.012564 705.85878 -389.22181 0 455600 -389.225 -389.225 46.137061 -17.702303 113.66178 42.451705 -389.225 0 455700 -389.22608 -389.22608 0.61589512 3.1395548 6.6504194 -7.9422888 -389.22608 0 455800 -389.2261 -389.2261 1.4942842 0.33265586 1.4304448 2.719752 -389.2261 0 455900 -389.2261 -389.2261 -0.5552013 -0.81468975 -1.318366 0.46745183 -389.2261 0 456000 -389.2261 -389.2261 0.50230811 0.39836217 0.48119028 0.62737188 -389.2261 0 456072 -389.2261 -389.2261 0.0042038261 -0.0012371106 0.012810914 0.0010376749 -389.2261 0 Loop time of 0.389006 on 1 procs for 484 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 = -389.221814571 -389.226099344 -389.226099344 Force two-norm initial, final = 0.889859 6.59346e-05 Force max component initial, final = 0.853569 1.54979e-05 Final line search alpha, max atom move = 1 1.54979e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.301 | 0.301 | 0.301 | 0.0 | 77.38 Neigh | 0.038483 | 0.038483 | 0.038483 | 0.0 | 9.89 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 3.45 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.03553 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 456072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456072 -389.17825 -389.17825 151.29254 -100.62784 -3.1127477 557.61819 -389.17825 0 456100 -389.18072 -389.18072 -2.0192385 4.427639 -0.064688971 -10.420666 -389.18072 0 456200 -389.18094 -389.18094 -2.0102137 4.1832422 -2.7299273 -7.483956 -389.18094 0 456300 -389.18094 -389.18094 -1.5383509 0.2056488 -6.393962 1.5732605 -389.18094 0 456400 -389.18094 -389.18094 2.1320521 0.60012421 2.2924441 3.5035881 -389.18094 0 456500 -389.18094 -389.18094 -0.44728681 -0.85606752 -0.40355522 -0.082237685 -389.18094 0 456600 -389.18094 -389.18094 -0.041966436 0.010878971 -0.10869493 -0.028083352 -389.18094 0 456700 -389.18094 -389.18094 -0.0063195456 -0.019948618 0.0046224089 -0.003632428 -389.18094 0 456800 -389.18094 -389.18094 7.7083547e-07 -0.00020159634 0.00020386559 4.3264099e-08 -389.18094 0 456900 -389.18094 -389.18094 -1.1240455e-08 -5.2104089e-08 -6.7020237e-08 8.540296e-08 -389.18094 0 456936 -389.18094 -389.18094 1.3008622e-07 4.5279603e-08 9.8888252e-08 2.4609082e-07 -389.18094 0 Loop time of 0.650675 on 1 procs for 864 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 = -389.178251097 -389.180942008 -389.180942008 Force two-norm initial, final = 0.710773 3.29386e-10 Force max component initial, final = 0.674582 2.97695e-10 Final line search alpha, max atom move = 1 2.97695e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53208 | 0.53208 | 0.53208 | 0.0 | 81.77 Neigh | 0.032971 | 0.032971 | 0.032971 | 0.0 | 5.07 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 3.29 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06324 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 456936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456936 -389.14504 -389.14504 115.2218 -60.881125 -16.420099 422.96662 -389.14504 0 457000 -389.14661 -389.14661 -3.7853655 2.3263371 -1.6057924 -12.076641 -389.14661 0 457100 -389.14664 -389.14664 -1.1631342 -3.6252701 -1.9932861 2.1291535 -389.14664 0 457200 -389.14665 -389.14665 -0.5604944 -0.40270294 -1.5562436 0.27746338 -389.14665 0 457300 -389.14665 -389.14665 -0.26645235 0.16603927 -0.14391482 -0.82148152 -389.14665 0 457400 -389.14665 -389.14665 -0.0195056 -0.042219829 0.0037263647 -0.020023337 -389.14665 0 457500 -389.14665 -389.14665 -0.01236304 -0.023003156 -0.0050457721 -0.0090401926 -389.14665 0 457600 -389.14665 -389.14665 -0.00062665824 -0.00045999136 -0.00071977869 -0.00070020466 -389.14665 0 457700 -389.14665 -389.14665 -9.0232171e-06 1.6569597e-06 1.4839167e-06 -3.0210528e-05 -389.14665 0 457800 -389.14665 -389.14665 -3.1023101e-08 -3.6611505e-08 -5.7023558e-09 -5.0755443e-08 -389.14665 0 457832 -389.14665 -389.14665 1.2632886e-08 6.5800911e-09 1.1771018e-08 1.9547549e-08 -389.14665 0 Loop time of 0.697516 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145039158 -389.146648118 -389.146648118 Force two-norm initial, final = 0.537941 3.77368e-11 Force max component initial, final = 0.511834 2.36539e-11 Final line search alpha, max atom move = 1 2.36539e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55776 | 0.55776 | 0.55776 | 0.0 | 79.96 Neigh | 0.050218 | 0.050218 | 0.050218 | 0.0 | 7.20 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 3.34 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06526 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 128 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 : 457832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457832 -389.12333 -389.12333 109.24867 38.837503 -16.070385 304.97888 -389.12333 0 457900 -389.12421 -389.12421 -3.3072737 -10.43062 1.0401014 -0.5313023 -389.12421 0 458000 -389.12423 -389.12423 1.3540073 -1.8534743 3.5787343 2.3367618 -389.12423 0 458100 -389.12423 -389.12423 0.040796354 -0.060360104 0.063608543 0.11914062 -389.12423 0 458200 -389.12423 -389.12423 0.024582732 0.014940406 -0.18769934 0.24650713 -389.12423 0 458259 -389.12423 -389.12423 -6.6544544e-05 3.1113615e-05 -0.0004020546 0.00017130735 -389.12423 0 Loop time of 0.336651 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123329534 -389.124231906 -389.124231906 Force two-norm initial, final = 0.388946 2.5374e-06 Force max component initial, final = 0.369138 4.99225e-07 Final line search alpha, max atom move = 1 4.99225e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26597 | 0.26597 | 0.26597 | 0.0 | 79.01 Neigh | 0.027498 | 0.027498 | 0.027498 | 0.0 | 8.17 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 3.36 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.11 Other | | 0.03137 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 458259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458259 -389.11311 -389.11311 87.471196 96.880089 -15.289587 180.82309 -389.11311 0 458300 -389.11345 -389.11345 -0.64695075 16.837801 -2.7724124 -16.00624 -389.11345 0 458400 -389.11347 -389.11347 1.1583055 0.47880267 3.959551 -0.96343726 -389.11347 0 458500 -389.11347 -389.11347 -1.2186983 -3.2796943 -0.39508986 0.018689369 -389.11347 0 458600 -389.11347 -389.11347 0.014770934 -0.23398866 -0.25177185 0.53007331 -389.11347 0 458700 -389.11347 -389.11347 -0.018223732 0.0083795507 -0.011805966 -0.05124478 -389.11347 0 458800 -389.11347 -389.11347 0.00098495953 0.0011249288 0.00051591412 0.0013140357 -389.11347 0 458900 -389.11347 -389.11347 -0.00032008918 -0.00029950279 -0.00063494304 -2.5821704e-05 -389.11347 0 459000 -389.11347 -389.11347 3.6746495e-08 1.6436471e-08 5.1522722e-08 4.2280293e-08 -389.11347 0 459057 -389.11347 -389.11347 -1.3613084e-08 -1.7235946e-08 -1.1091631e-08 -1.2511676e-08 -389.11347 0 Loop time of 0.610122 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 = -389.113106998 -389.113471381 -389.113471381 Force two-norm initial, final = 0.259237 3.36119e-11 Force max component initial, final = 0.218904 2.08672e-11 Final line search alpha, max atom move = 1 2.08672e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50905 | 0.50905 | 0.50905 | 0.0 | 83.43 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 3.39 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.17 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.13 Other | | 0.06012 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 459057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459057 -389.11109 -389.11109 25.326661 50.490329 -18.026215 43.515869 -389.11109 0 459100 -389.11113 -389.11113 -0.43147676 -0.75344834 -0.65889803 0.11791609 -389.11113 0 459200 -389.11113 -389.11113 0.2677651 0.24982654 0.27207506 0.28139369 -389.11113 0 459300 -389.11113 -389.11113 0.0019610819 -0.0099260085 0.023463384 -0.0076541294 -389.11113 0 459337 -389.11113 -389.11113 -0.010354854 -0.011751542 -0.0058412544 -0.013471766 -389.11113 0 Loop time of 0.207183 on 1 procs for 280 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 = -389.111089345 -389.111128054 -389.111128054 Force two-norm initial, final = 0.0873475 3.38107e-05 Force max component initial, final = 0.0611318 1.63114e-05 Final line search alpha, max atom move = 1 1.63114e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1734 | 0.1734 | 0.1734 | 0.0 | 83.69 Neigh | 0.0068932 | 0.0068932 | 0.0068932 | 0.0 | 3.33 Comm | 0.0065587 | 0.0065587 | 0.0065587 | 0.0 | 3.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.13 Other | | 0.02002 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 459337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459337 -389.11467 -389.11467 -44.148858 -27.230035 -19.133478 -86.083062 -389.11467 0 459400 -389.11472 -389.11472 6.565065 3.6403661 5.6608905 10.393939 -389.11472 0 459500 -389.11472 -389.11472 -0.89985681 -1.2700517 -0.17376218 -1.2557566 -389.11472 0 459600 -389.11472 -389.11472 0.35914898 0.65900018 0.45896521 -0.040518466 -389.11472 0 459700 -389.11472 -389.11472 0.014993913 0.062874651 -0.02611753 0.008224617 -389.11472 0 459773 -389.11472 -389.11472 -0.030172236 -0.016107399 -0.036223155 -0.038186153 -389.11472 0 Loop time of 0.349035 on 1 procs for 436 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 = -389.114672376 -389.11472291 -389.11472291 Force two-norm initial, final = 0.113893 6.67165e-05 Force max component initial, final = 0.10423 4.62354e-05 Final line search alpha, max atom move = 1 4.62354e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28462 | 0.28462 | 0.28462 | 0.0 | 81.55 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 5.51 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 3.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.12 Other | | 0.03349 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 459773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459773 -389.126 -389.126 -101.34921 -80.455906 -18.619806 -204.97193 -389.126 0 459800 -389.12634 -389.12634 -14.141451 -16.926914 25.954301 -51.451741 -389.12634 0 459900 -389.12639 -389.12639 0.29372811 0.71566803 1.3156672 -1.1501509 -389.12639 0 460000 -389.12639 -389.12639 0.011570023 0.4100333 0.060583433 -0.43590666 -389.12639 0 460100 -389.12639 -389.12639 -0.00088350818 -0.05677286 0.029976672 0.024145663 -389.12639 0 460200 -389.12639 -389.12639 -1.0308536e-05 0.00019590305 -0.00026021899 3.3390332e-05 -389.12639 0 460300 -389.12639 -389.12639 1.238135e-05 -1.9028107e-05 -3.0527777e-06 5.9224934e-05 -389.12639 0 460400 -389.12639 -389.12639 3.9444384e-07 5.8265908e-07 2.5586759e-07 3.4480484e-07 -389.12639 0 460500 -389.12639 -389.12639 -1.5186115e-08 -1.7963927e-08 -1.3674747e-08 -1.3919671e-08 -389.12639 0 460528 -389.12639 -389.12639 -1.8302991e-08 -3.3660547e-09 -7.8066623e-08 2.6523705e-08 -389.12639 0 Loop time of 0.572858 on 1 procs for 755 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 = -389.126000717 -389.12638835 -389.12638835 Force two-norm initial, final = 0.275655 1.00684e-10 Force max component initial, final = 0.248166 9.45011e-11 Final line search alpha, max atom move = 1 9.45011e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48339 | 0.48339 | 0.48339 | 0.0 | 84.38 Neigh | 0.015054 | 0.015054 | 0.015054 | 0.0 | 2.63 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.13 Other | | 0.05585 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 460528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460528 -389.14895 -389.14895 -114.50811 -39.763056 -12.150658 -291.6106 -389.14895 0 460600 -389.14978 -389.14978 0.06831312 -7.5067527 -3.8956096 11.607302 -389.14978 0 460700 -389.14981 -389.14981 -6.9538157 -5.7819723 -12.273048 -2.8064264 -389.14981 0 460800 -389.14982 -389.14982 -0.89463397 -0.15341179 -0.87296582 -1.6575243 -389.14982 0 460900 -389.14982 -389.14982 0.0096312188 0.021083596 0.033973612 -0.026163551 -389.14982 0 461000 -389.14982 -389.14982 -0.0012538006 -0.00046960187 -0.00059125254 -0.0027005474 -389.14982 0 461018 -389.14982 -389.14982 -0.0016595561 -0.0012701536 -0.0014265888 -0.002281926 -389.14982 0 Loop time of 0.421958 on 1 procs for 490 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148947243 -389.149819682 -389.149819682 Force two-norm initial, final = 0.370942 5.6738e-06 Force max component initial, final = 0.353004 2.76228e-06 Final line search alpha, max atom move = 1 2.76228e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31232 | 0.31232 | 0.31232 | 0.0 | 74.02 Neigh | 0.057654 | 0.057654 | 0.057654 | 0.0 | 13.66 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 3.56 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.0364 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 154 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 : 461018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461018 -389.18401 -389.18401 -87.546432 69.706165 -1.1570923 -331.18837 -389.18401 0 461100 -389.18526 -389.18526 -1.5217265 -25.740085 12.665015 8.5098904 -389.18526 0 461200 -389.1853 -389.1853 0.54987082 2.2650938 2.6057636 -3.2212449 -389.1853 0 461300 -389.1853 -389.1853 0.57912314 0.51959821 0.84830098 0.36947024 -389.1853 0 461400 -389.1853 -389.1853 -0.019461371 0.026772385 -0.031041033 -0.054115465 -389.1853 0 461500 -389.1853 -389.1853 0.00021559787 0.0011568686 0.0005489192 -0.0010589942 -389.1853 0 461600 -389.1853 -389.1853 -3.9668507e-06 -1.799358e-05 2.3390153e-05 -1.7297125e-05 -389.1853 0 461660 -389.1853 -389.1853 -2.4318523e-06 1.8705106e-05 4.4823541e-05 -7.0824204e-05 -389.1853 0 Loop time of 0.490131 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184012808 -389.185296635 -389.185296635 Force two-norm initial, final = 0.429339 1.04081e-07 Force max component initial, final = 0.40083 8.57193e-08 Final line search alpha, max atom move = 1 8.57193e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39489 | 0.39489 | 0.39489 | 0.0 | 80.57 Neigh | 0.032482 | 0.032482 | 0.032482 | 0.0 | 6.63 Comm | 0.016105 | 0.016105 | 0.016105 | 0.0 | 3.29 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.04593 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461660 -389.22873 -389.22873 -71.944844 141.73447 1.9785613 -359.54756 -389.22873 0 461700 -389.23034 -389.23034 -15.488266 -24.457045 -8.890027 -13.117726 -389.23034 0 461800 -389.23047 -389.23047 -7.770105 -6.8037875 -9.6697072 -6.8368202 -389.23047 0 461900 -389.23048 -389.23048 -0.26098507 -1.5736245 2.5959009 -1.8052316 -389.23048 0 462000 -389.23048 -389.23048 0.087981397 2.2645026 -2.0019317 0.0013732839 -389.23048 0 462100 -389.23048 -389.23048 0.026409981 -0.21371449 0.41892324 -0.12597881 -389.23048 0 462200 -389.23048 -389.23048 0.36631284 0.67223079 0.13664789 0.29005985 -389.23048 0 462300 -389.23048 -389.23048 -0.014187848 0.023543228 -0.057581613 -0.0085251587 -389.23048 0 462400 -389.23048 -389.23048 0.023189378 0.020891464 0.032070444 0.016606228 -389.23048 0 462500 -389.23048 -389.23048 4.7356412e-05 4.84619e-05 3.8333249e-05 5.5274086e-05 -389.23048 0 462600 -389.23048 -389.23048 -1.3355181e-08 -3.8436055e-08 -5.636263e-08 5.4733142e-08 -389.23048 0 462611 -389.23048 -389.23048 -2.6588558e-08 -4.6597876e-08 -3.3804589e-08 6.3679042e-10 -389.23048 0 Loop time of 0.741418 on 1 procs for 951 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 = -389.228728241 -389.230477683 -389.230477683 Force two-norm initial, final = 0.492412 8.01981e-11 Force max component initial, final = 0.435068 5.63703e-11 Final line search alpha, max atom move = 1 5.63703e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61776 | 0.61776 | 0.61776 | 0.0 | 83.32 Neigh | 0.027943 | 0.027943 | 0.027943 | 0.0 | 3.77 Comm | 0.023221 | 0.023221 | 0.023221 | 0.0 | 3.13 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.13 Other | | 0.07138 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 462611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462611 -389.28167 -389.28167 -102.39015 124.67655 -12.478084 -419.36892 -389.28167 0 462700 -389.28418 -389.28418 -0.73932971 -2.8484729 1.3598185 -0.72933467 -389.28418 0 462800 -389.2842 -389.2842 -2.1708205 -1.111758 -0.75767417 -4.6430295 -389.2842 0 462900 -389.2842 -389.2842 0.062868349 0.16492718 -0.21921837 0.24289624 -389.2842 0 463000 -389.2842 -389.2842 0.010924422 -0.0044822715 0.025714242 0.011541296 -389.2842 0 463100 -389.2842 -389.2842 -7.2526759e-05 -0.00043757902 0.00033629671 -0.00011629796 -389.2842 0 463200 -389.2842 -389.2842 -3.9116736e-07 -2.0416439e-07 -2.6722308e-07 -7.0211459e-07 -389.2842 0 463287 -389.2842 -389.2842 -2.5229111e-09 -1.2547302e-09 -7.0065311e-09 6.9252783e-10 -389.2842 0 Loop time of 0.517145 on 1 procs for 676 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281673701 -389.284199959 -389.284199959 Force two-norm initial, final = 0.560857 1.6896e-11 Force max component initial, final = 0.507356 8.47467e-12 Final line search alpha, max atom move = 1 8.47467e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42965 | 0.42965 | 0.42965 | 0.0 | 83.08 Neigh | 0.021109 | 0.021109 | 0.021109 | 0.0 | 4.08 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.13 Other | | 0.04954 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 463287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463287 -389.34342 -389.34342 -160.69753 74.634188 -31.016237 -525.71055 -389.34342 0 463300 -389.34635 -389.34635 -75.079501 -145.86023 -41.103253 -38.275021 -389.34635 0 463400 -389.34712 -389.34712 3.9768665 31.137819 -24.877003 5.6697838 -389.34712 0 463500 -389.34713 -389.34713 -0.4535721 -1.1756711 -0.92803015 0.74298497 -389.34713 0 463600 -389.34713 -389.34713 -0.86932898 -0.28538727 -0.79220687 -1.5303928 -389.34713 0 463700 -389.34713 -389.34713 -0.22812483 -0.082961505 0.10190361 -0.70331658 -389.34713 0 463800 -389.34713 -389.34713 0.017592087 0.035351133 0.04517136 -0.027746233 -389.34713 0 463900 -389.34713 -389.34713 0.0068115442 0.0022168248 -0.022763303 0.040981111 -389.34713 0 464000 -389.34713 -389.34713 -0.00091785053 -0.0092668078 0.0043721038 0.0021411524 -389.34713 0 464100 -389.34713 -389.34713 -2.0067148e-05 4.7799281e-05 -8.6661125e-05 -2.13396e-05 -389.34713 0 464200 -389.34713 -389.34713 -4.3933811e-08 -9.0721064e-08 1.9591132e-07 -2.3699169e-07 -389.34713 0 464275 -389.34713 -389.34713 2.4091896e-09 -1.5962944e-08 2.0545293e-08 2.6452202e-09 -389.34713 0 Loop time of 0.772716 on 1 procs for 988 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 = -389.343418045 -389.347133635 -389.347133635 Force two-norm initial, final = 0.678673 5.52814e-11 Force max component initial, final = 0.635849 2.48415e-11 Final line search alpha, max atom move = 1 2.48415e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64343 | 0.64343 | 0.64343 | 0.0 | 83.27 Neigh | 0.02899 | 0.02899 | 0.02899 | 0.0 | 3.75 Comm | 0.0241 | 0.0241 | 0.0241 | 0.0 | 3.12 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.12 Other | | 0.07505 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 464275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464275 -389.41438 -389.41438 -217.9578 51.728125 -40.917048 -664.68448 -389.41438 0 464300 -389.4186 -389.4186 5.5350484 56.456027 -91.931138 52.080256 -389.4186 0 464400 -389.41954 -389.41954 -1.2954483 -10.522493 11.516768 -4.8806197 -389.41954 0 464500 -389.41958 -389.41958 -0.50858264 0.44658751 0.26926847 -2.2416039 -389.41958 0 464600 -389.41958 -389.41958 -0.037167399 -0.12230539 -0.042644651 0.053447842 -389.41958 0 464700 -389.41958 -389.41958 0.010836316 -0.00673961 0.069290198 -0.03004164 -389.41958 0 464800 -389.41958 -389.41958 -0.04663021 -0.05582967 -0.049039217 -0.035021744 -389.41958 0 464900 -389.41958 -389.41958 0.0082997939 -0.064043928 0.037506595 0.051436715 -389.41958 0 465000 -389.41958 -389.41958 -0.00046321669 -0.00010416782 0.00026509425 -0.0015505765 -389.41958 0 465100 -389.41958 -389.41958 -1.8504358e-06 5.3525096e-06 4.7819878e-06 -1.5685805e-05 -389.41958 0 465200 -389.41958 -389.41958 -3.1878121e-10 -1.381249e-09 8.4416903e-09 -8.0167849e-09 -389.41958 0 465277 -389.41958 -389.41958 -2.4799398e-09 6.0534387e-10 -6.1785846e-09 -1.8665786e-09 -389.41958 0 Loop time of 0.786877 on 1 procs for 1002 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414380553 -389.419579238 -389.419579238 Force two-norm initial, final = 0.842873 1.18227e-11 Force max component initial, final = 0.803652 7.46707e-12 Final line search alpha, max atom move = 1 7.46707e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64646 | 0.64646 | 0.64646 | 0.0 | 82.16 Neigh | 0.040708 | 0.040708 | 0.040708 | 0.0 | 5.17 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 3.16 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.13 Other | | 0.07365 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 465277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465277 -389.49306 -389.49306 -254.90556 49.819974 -44.777074 -769.75959 -389.49306 0 465300 -389.49818 -389.49818 187.17911 118.03308 317.45265 126.05159 -389.49818 0 465400 -389.49918 -389.49918 -5.3038586 10.774779 -9.6788092 -17.007546 -389.49918 0 465500 -389.49923 -389.49923 -0.4969271 -2.0963187 -1.0777595 1.6832969 -389.49923 0 465600 -389.49923 -389.49923 0.19224914 -0.76480522 3.1536624 -1.8121098 -389.49923 0 465700 -389.49923 -389.49923 0.093349861 0.11222789 0.10166969 0.066151996 -389.49923 0 465800 -389.49923 -389.49923 0.00279052 -0.036684111 0.00083191747 0.044223754 -389.49923 0 465900 -389.49923 -389.49923 -0.10628685 -0.039456049 -0.012036009 -0.26736849 -389.49923 0 465977 -389.49923 -389.49923 -0.041143895 -0.061616364 -0.057955739 -0.0038595805 -389.49923 0 Loop time of 0.554463 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 = -389.493060774 -389.499227965 -389.499227965 Force two-norm initial, final = 0.967844 0.000104431 Force max component initial, final = 0.930262 7.44202e-05 Final line search alpha, max atom move = 1 7.44202e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44734 | 0.44734 | 0.44734 | 0.0 | 80.68 Neigh | 0.038502 | 0.038502 | 0.038502 | 0.0 | 6.94 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 3.20 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.12 Other | | 0.05011 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 100 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 : 465977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465977 -389.57314 -389.57314 -243.74033 54.486097 -41.081295 -744.62578 -389.57314 0 466000 -389.5778 -389.5778 -24.787976 -4.6470316 -49.828813 -19.888084 -389.5778 0 466100 -389.57849 -389.57849 -0.87128964 -2.9158827 0.85385323 -0.55183946 -389.57849 0 466200 -389.5785 -389.5785 -1.0733787 0.71951181 -1.8852077 -2.0544401 -389.5785 0 466300 -389.5785 -389.5785 0.4256117 -0.28778699 0.61732268 0.9472994 -389.5785 0 466400 -389.5785 -389.5785 0.14935074 0.31423129 0.0082364839 0.12558446 -389.5785 0 466500 -389.5785 -389.5785 -0.011066874 0.050315041 0.011114217 -0.094629881 -389.5785 0 466600 -389.5785 -389.5785 -0.0019228215 -0.0098896183 0.012642805 -0.008521651 -389.5785 0 466700 -389.5785 -389.5785 0.0025192814 0.0019492787 0.0020743085 0.0035342571 -389.5785 0 466800 -389.5785 -389.5785 -4.0193304e-06 -4.0761066e-06 -4.1727289e-06 -3.8091557e-06 -389.5785 0 466900 -389.5785 -389.5785 1.0221235e-08 3.5374999e-08 -1.1943883e-08 7.2325892e-09 -389.5785 0 466998 -389.5785 -389.5785 -8.791291e-09 -5.2884137e-09 -1.3690118e-08 -7.3953415e-09 -389.5785 0 Loop time of 0.797615 on 1 procs for 1021 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 = -389.573138968 -389.578499706 -389.578499706 Force two-norm initial, final = 0.935452 1.9959e-11 Force max component initial, final = 0.899429 1.65294e-11 Final line search alpha, max atom move = 1 1.65294e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65964 | 0.65964 | 0.65964 | 0.0 | 82.70 Neigh | 0.037277 | 0.037277 | 0.037277 | 0.0 | 4.67 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 3.12 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.03 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.12 Other | | 0.07459 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466998 -389.64163 -389.64163 -187.0925 51.500818 -22.316489 -590.46183 -389.64163 0 467000 -389.64178 -389.64178 -88.429682 -142.26349 -131.20369 8.1781382 -389.64178 0 467100 -389.64478 -389.64478 -12.246131 1.594352 -7.1683793 -31.164367 -389.64478 0 467200 -389.64487 -389.64487 -6.101984 -5.2152622 2.9307775 -16.021467 -389.64487 0 467300 -389.64488 -389.64488 1.1205206 0.54678328 2.1155023 0.69927618 -389.64488 0 467400 -389.64488 -389.64488 -0.50421296 -0.29305234 -0.065710149 -1.1538764 -389.64488 0 467500 -389.64488 -389.64488 -0.014269679 -0.0056577879 -0.022200821 -0.014950428 -389.64488 0 467600 -389.64488 -389.64488 0.00039617544 -0.0029936955 0.0057779145 -0.0015956927 -389.64488 0 467700 -389.64488 -389.64488 0.00072772393 0.00089492815 -0.00011994287 0.0014081865 -389.64488 0 467800 -389.64488 -389.64488 5.0780464e-06 -1.0260314e-05 4.1159726e-06 2.1378481e-05 -389.64488 0 467833 -389.64488 -389.64488 -9.1885311e-09 2.2125297e-09 -3.1849332e-08 2.0712089e-09 -389.64488 0 Loop time of 0.693535 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 = -389.641631792 -389.644880653 -389.644880653 Force two-norm initial, final = 0.74318 1.13774e-09 Force max component initial, final = 0.712907 2.25525e-10 Final line search alpha, max atom move = 1 2.25525e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53018 | 0.53018 | 0.53018 | 0.0 | 76.45 Neigh | 0.078747 | 0.078747 | 0.078747 | 0.0 | 11.35 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.41 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.11 Other | | 0.06003 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 218 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467833 -389.68438 -389.68438 -117.44776 17.468217 3.4944887 -373.306 -389.68438 0 467900 -389.68552 -389.68552 5.3154691 19.354325 14.736796 -18.144714 -389.68552 0 468000 -389.68558 -389.68558 -2.3832161 -3.1502502 -1.6215252 -2.3778728 -389.68558 0 468100 -389.68558 -389.68558 0.25605533 0.47867959 1.2225578 -0.93307136 -389.68558 0 468200 -389.68558 -389.68558 -1.2357834 -0.41941365 -1.9000263 -1.3879103 -389.68558 0 468300 -389.68558 -389.68558 0.0036870555 0.0038087361 0.0039270708 0.0033253594 -389.68558 0 468357 -389.68558 -389.68558 -0.00064818882 -0.00055657228 -0.00063139553 -0.00075659864 -389.68558 0 Loop time of 0.426824 on 1 procs for 524 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.684383366 -389.685579255 -389.685579255 Force two-norm initial, final = 0.467556 1.36934e-06 Force max component initial, final = 0.450588 9.13287e-07 Final line search alpha, max atom move = 1 9.13287e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33775 | 0.33775 | 0.33775 | 0.0 | 79.13 Neigh | 0.035052 | 0.035052 | 0.035052 | 0.0 | 8.21 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.36 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.0391 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 468357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468357 -389.69225 -389.69225 -53.60572 -50.294678 23.973567 -134.49605 -389.69225 0 468400 -389.69233 -389.69233 -6.7347642 -26.377568 9.6363002 -3.4630253 -389.69233 0 468500 -389.69234 -389.69234 1.1357427 1.4624187 1.1784355 0.76637384 -389.69234 0 468600 -389.69234 -389.69234 0.12495673 0.47528226 -0.07475285 -0.025659208 -389.69234 0 468700 -389.69234 -389.69234 0.31355808 0.68223845 0.27357445 -0.015138658 -389.69234 0 468800 -389.69234 -389.69234 -0.00013466331 -0.0070580266 0.0031488474 0.0035051893 -389.69234 0 468900 -389.69234 -389.69234 -7.0566178e-05 -0.00011524916 -0.00034357483 0.00024712546 -389.69234 0 468929 -389.69234 -389.69234 7.2320244e-05 0.00013819668 2.9373206e-05 4.939084e-05 -389.69234 0 Loop time of 0.450847 on 1 procs for 572 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.692245345 -389.692336841 -389.692336841 Force two-norm initial, final = 0.177862 1.82078e-07 Force max component initial, final = 0.162313 1.6677e-07 Final line search alpha, max atom move = 1 1.6677e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 82.59 Neigh | 0.020063 | 0.020063 | 0.020063 | 0.0 | 4.45 Comm | 0.014372 | 0.014372 | 0.014372 | 0.0 | 3.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.0434 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 468929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468929 -389.66381 -389.66381 6.6210057 -129.49833 32.637815 116.72354 -389.66381 0 469000 -389.66411 -389.66411 1.2930745 0.98379442 1.7131032 1.182326 -389.66411 0 469100 -389.66411 -389.66411 -0.021683594 -0.034588553 -0.035439785 0.0049775554 -389.66411 0 469200 -389.66411 -389.66411 -0.00033435282 -0.00050554958 3.3732946e-05 -0.00053124184 -389.66411 0 469300 -389.66411 -389.66411 3.1322652e-05 -0.00033049732 -0.00035708635 0.00078155162 -389.66411 0 469400 -389.66411 -389.66411 -4.5930006e-08 -1.6056739e-07 -1.1103101e-07 1.3380839e-07 -389.66411 0 469500 -389.66411 -389.66411 -1.7678338e-09 -3.579062e-09 -5.3718381e-09 3.6473989e-09 -389.66411 0 469509 -389.66411 -389.66411 3.756052e-09 -2.335847e-09 -7.1199874e-09 2.0723991e-08 -389.66411 0 Loop time of 0.438499 on 1 procs for 580 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.663807739 -389.664113406 -389.664113406 Force two-norm initial, final = 0.227082 2.77029e-11 Force max component initial, final = 0.156271 2.50072e-11 Final line search alpha, max atom move = 1 2.50072e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37554 | 0.37554 | 0.37554 | 0.0 | 85.64 Neigh | 0.0066428 | 0.0066428 | 0.0066428 | 0.0 | 1.51 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.98 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.13 Other | | 0.0426 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469509 -389.60537 -389.60537 76.458328 -182.3843 36.526953 375.23233 -389.60537 0 469600 -389.60705 -389.60705 9.8273531 0.59641354 12.636907 16.248739 -389.60705 0 469700 -389.60707 -389.60707 -1.8528644 5.4628549 -3.0560931 -7.9653552 -389.60707 0 469800 -389.60707 -389.60707 -0.082387863 -0.863986 0.45276751 0.1640549 -389.60707 0 469900 -389.60707 -389.60707 -0.00019543266 0.0020198383 -0.00085938542 -0.0017467509 -389.60707 0 470000 -389.60707 -389.60707 5.5923925e-07 -1.704148e-06 2.1074515e-06 1.2744143e-06 -389.60707 0 470100 -389.60707 -389.60707 5.807951e-09 1.7605966e-08 -7.3918019e-09 7.2096887e-09 -389.60707 0 470111 -389.60707 -389.60707 -3.6648493e-09 -5.6782006e-09 -1.3878698e-09 -3.9284774e-09 -389.60707 0 Loop time of 0.473946 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605365553 -389.607073941 -389.607073941 Force two-norm initial, final = 0.532669 1.26428e-11 Force max component initial, final = 0.45282 6.85428e-12 Final line search alpha, max atom move = 1 6.85428e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3811 | 0.3811 | 0.3811 | 0.0 | 80.41 Neigh | 0.034113 | 0.034113 | 0.034113 | 0.0 | 7.20 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 3.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.04271 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 470111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470111 -389.52853 -389.52853 154.13097 -189.03093 42.325719 609.09811 -389.52853 0 470200 -389.53217 -389.53217 29.466277 41.199478 26.094623 21.104731 -389.53217 0 470300 -389.53221 -389.53221 0.23726546 0.58135425 0.14367642 -0.013234288 -389.53221 0 470400 -389.53221 -389.53221 -0.066541635 0.0064351709 0.052917657 -0.25897773 -389.53221 0 470500 -389.53221 -389.53221 0.002674007 0.0031817696 0.003249573 0.0015906786 -389.53221 0 470600 -389.53221 -389.53221 2.8572346e-08 6.3168981e-08 -1.4508e-07 1.6762806e-07 -389.53221 0 470700 -389.53221 -389.53221 4.5403917e-09 4.1103618e-09 8.4727065e-09 1.0381067e-09 -389.53221 0 470706 -389.53221 -389.53221 -3.7008139e-09 5.9704587e-09 -3.7219698e-08 2.0146798e-08 -389.53221 0 Loop time of 0.486237 on 1 procs for 595 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 = -389.528534919 -389.532211012 -389.532211012 Force two-norm initial, final = 0.80723 5.23124e-11 Force max component initial, final = 0.735145 4.49316e-11 Final line search alpha, max atom move = 1 4.49316e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39991 | 0.39991 | 0.39991 | 0.0 | 82.25 Neigh | 0.023483 | 0.023483 | 0.023483 | 0.0 | 4.83 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 3.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.14 Other | | 0.04665 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 470706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470706 -389.44647 -389.44647 223.27396 -152.32108 53.290407 768.85256 -389.44647 0 470800 -389.4517 -389.4517 12.599096 5.32935 19.887544 12.580393 -389.4517 0 470900 -389.45175 -389.45175 0.1033979 -1.7205831 0.9346419 1.0961349 -389.45175 0 471000 -389.45175 -389.45175 0.54530817 1.5989844 0.57046225 -0.53352219 -389.45175 0 471100 -389.45175 -389.45175 0.57491187 0.33230593 1.5205153 -0.12808562 -389.45175 0 471200 -389.45175 -389.45175 0.0014404361 0.0062189804 -0.0064639201 0.0045662479 -389.45175 0 471300 -389.45175 -389.45175 -3.7679418e-06 -4.357662e-06 2.1250594e-06 -9.0712226e-06 -389.45175 0 471325 -389.45175 -389.45175 -1.6023188e-07 -2.915612e-07 -6.6333417e-07 4.7419973e-07 -389.45175 0 Loop time of 0.471114 on 1 procs for 619 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446469016 -389.451747326 -389.451747326 Force two-norm initial, final = 0.987694 5.91412e-09 Force max component initial, final = 0.928213 1.47624e-09 Final line search alpha, max atom move = 1 1.47624e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38794 | 0.38794 | 0.38794 | 0.0 | 82.34 Neigh | 0.023494 | 0.023494 | 0.023494 | 0.0 | 4.99 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 3.17 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.04409 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 471325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471325 -389.37014 -389.37014 264.73027 -92.806565 66.569127 820.42825 -389.37014 0 471400 -389.37582 -389.37582 5.7699735 -13.102819 10.255374 20.157366 -389.37582 0 471500 -389.37592 -389.37592 2.5407124 -4.9189229 3.9191514 8.6219088 -389.37592 0 471600 -389.37592 -389.37592 -0.86677611 -1.0717286 -0.70240277 -0.82619699 -389.37592 0 471700 -389.37592 -389.37592 0.026334924 0.019740414 0.014527398 0.044736959 -389.37592 0 471800 -389.37592 -389.37592 -0.01581879 -0.12872448 0.16777226 -0.086504153 -389.37592 0 471857 -389.37592 -389.37592 -0.0013362701 -0.011710407 0.019331786 -0.011630189 -389.37592 0 Loop time of 0.44277 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370139 -389.3759197 -389.3759197 Force two-norm initial, final = 1.03929 3.12834e-05 Force max component initial, final = 0.990871 2.3358e-05 Final line search alpha, max atom move = 1 2.3358e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3476 | 0.3476 | 0.3476 | 0.0 | 78.50 Neigh | 0.039496 | 0.039496 | 0.039496 | 0.0 | 8.92 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 3.33 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.04035 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 471857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471857 -389.30603 -389.30603 271.61078 -40.941325 69.247621 786.52605 -389.30603 0 471900 -389.31097 -389.31097 -14.415172 83.122118 -42.742507 -83.625128 -389.31097 0 472000 -389.31127 -389.31127 2.1503919 2.3628896 1.7832662 2.3050199 -389.31127 0 472100 -389.31127 -389.31127 -0.38460647 0.2863199 0.61864369 -2.058783 -389.31127 0 472200 -389.31127 -389.31127 -0.27390017 0.14273502 -1.437595 0.47315952 -389.31127 0 472300 -389.31127 -389.31127 0.094052431 0.7367883 -0.027274104 -0.4273569 -389.31127 0 472400 -389.31127 -389.31127 -0.0008354877 0.0051558655 -0.0065575968 -0.0011047318 -389.31127 0 472500 -389.31127 -389.31127 -7.9529035e-05 -1.8841502e-05 -0.00012794581 -9.1799791e-05 -389.31127 0 472600 -389.31127 -389.31127 -3.5311458e-08 -2.765363e-08 -8.6855811e-09 -6.9595161e-08 -389.31127 0 472700 -389.31127 -389.31127 -2.059274e-09 -1.4711076e-08 1.172055e-08 -3.1872956e-09 -389.31127 0 472800 -389.31127 -389.31127 6.9217276e-09 -4.5644105e-09 2.7487682e-09 2.2580825e-08 -389.31127 0 472836 -389.31127 -389.31127 -3.1807589e-09 9.653538e-10 1.5111246e-09 -1.2018755e-08 -389.31127 0 Loop time of 0.765014 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306031645 -389.31127095 -389.31127095 Force two-norm initial, final = 0.9906 1.55323e-11 Force max component initial, final = 0.950372 1.45224e-11 Final line search alpha, max atom move = 1 1.45224e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63462 | 0.63462 | 0.63462 | 0.0 | 82.96 Neigh | 0.031624 | 0.031624 | 0.031624 | 0.0 | 4.13 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 3.15 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.03 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.13 Other | | 0.07349 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 472836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472836 -389.25621 -389.25621 231.87997 -41.585449 51.163861 686.06149 -389.25621 0 472900 -389.26004 -389.26004 -10.767642 -50.982562 23.267099 -4.5874626 -389.26004 0 473000 -389.26013 -389.26013 0.14744534 -0.19834727 -0.6941353 1.3348186 -389.26013 0 473100 -389.26014 -389.26014 -0.7915834 1.2193185 -2.9340742 -0.65999453 -389.26014 0 473200 -389.26014 -389.26014 -0.45721348 -0.65545357 -2.0895541 1.3733672 -389.26014 0 473300 -389.26014 -389.26014 -0.0023480698 -0.0067604866 0.0076642582 -0.0079479811 -389.26014 0 473400 -389.26014 -389.26014 -0.00036048268 -0.0061565486 0.0012959318 0.0037791687 -389.26014 0 473500 -389.26014 -389.26014 -4.7196013e-05 -6.5090378e-05 8.8590672e-05 -0.00016508833 -389.26014 0 473600 -389.26014 -389.26014 4.5684809e-08 -4.1108837e-07 -6.8734564e-07 1.2354884e-06 -389.26014 0 473639 -389.26014 -389.26014 -1.9241443e-08 -1.850714e-08 -2.3619702e-08 -1.5597487e-08 -389.26014 0 Loop time of 0.603872 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 = -389.256207459 -389.260136106 -389.260136106 Force two-norm initial, final = 0.862432 1.02434e-10 Force max component initial, final = 0.829378 2.85653e-11 Final line search alpha, max atom move = 1 2.85653e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 83.00 Neigh | 0.024521 | 0.024521 | 0.024521 | 0.0 | 4.06 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 3.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.13 Other | | 0.05791 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 473639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473639 -389.219 -389.219 168.20954 -66.124708 23.137053 547.61629 -389.219 0 473700 -389.22138 -389.22138 -7.8730853 -32.448443 -1.184463 10.01365 -389.22138 0 473800 -389.22148 -389.22148 0.34576422 -0.65572125 1.2222392 0.4707747 -389.22148 0 473900 -389.22148 -389.22148 -0.12792443 -0.11746944 -0.23283588 -0.033467965 -389.22148 0 474000 -389.22148 -389.22148 -0.014220781 0.029479151 0.046313403 -0.1184549 -389.22148 0 474100 -389.22148 -389.22148 -7.7989182e-06 4.4999689e-05 9.779228e-06 -7.8175671e-05 -389.22148 0 474181 -389.22148 -389.22148 3.4327133e-05 4.1166318e-05 4.159378e-05 2.0221301e-05 -389.22148 0 Loop time of 0.424325 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 = -389.21900294 -389.221484848 -389.221484848 Force two-norm initial, final = 0.69028 7.53695e-08 Force max component initial, final = 0.662288 5.03192e-08 Final line search alpha, max atom move = 1 5.03192e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 80.60 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 6.56 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.28 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.12 Other | | 0.03996 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 474181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474181 -389.19306 -389.19306 132.41446 -23.044652 6.8766187 413.41142 -389.19306 0 474200 -389.19425 -389.19425 13.674382 17.227958 68.117919 -44.32273 -389.19425 0 474300 -389.19449 -389.19449 -0.96686761 -1.7404827 -0.71100412 -0.44911597 -389.19449 0 474400 -389.19449 -389.19449 0.62138901 1.2816553 -1.0966377 1.6791495 -389.19449 0 474500 -389.19449 -389.19449 0.5168243 1.6286094 0.20247208 -0.28060856 -389.19449 0 474600 -389.19449 -389.19449 -0.00029518676 -0.0018779548 -0.0063623348 0.0073547293 -389.19449 0 474700 -389.19449 -389.19449 -0.00031762268 0.00020236494 0.00020012314 -0.0013553561 -389.19449 0 474800 -389.19449 -389.19449 -1.0454454e-05 -0.00013513958 9.8991018e-05 4.7852051e-06 -389.19449 0 474900 -389.19449 -389.19449 -1.1364773e-08 -1.9538459e-06 6.2035271e-07 1.2993988e-06 -389.19449 0 474998 -389.19449 -389.19449 -1.4458734e-08 -1.3648068e-08 3.1853671e-08 -6.1581805e-08 -389.19449 0 Loop time of 0.603295 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 = -389.193057779 -389.194492682 -389.194492682 Force two-norm initial, final = 0.518391 8.94644e-11 Force max component initial, final = 0.500136 7.44994e-11 Final line search alpha, max atom move = 1 7.44994e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49969 | 0.49969 | 0.49969 | 0.0 | 82.83 Neigh | 0.028246 | 0.028246 | 0.028246 | 0.0 | 4.68 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.11 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.13 Other | | 0.05568 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 474998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474998 -389.17862 -389.17862 117.55637 66.580848 1.2330768 284.85519 -389.17862 0 475000 -389.17865 -389.17865 6.3904696 27.617022 41.66903 -50.114643 -389.17865 0 475100 -389.17932 -389.17932 -5.9559875 -1.6013822 -11.573544 -4.6930365 -389.17932 0 475200 -389.17934 -389.17934 -0.12768677 0.065864677 -0.14287711 -0.30604788 -389.17934 0 475300 -389.17934 -389.17934 -0.067035987 0.068348279 -0.17638444 -0.093071806 -389.17934 0 475400 -389.17934 -389.17934 -0.038016711 -0.028245211 -0.035071717 -0.050733207 -389.17934 0 475500 -389.17934 -389.17934 0.0010568145 -0.00099245719 0.0040296211 0.00013327951 -389.17934 0 475600 -389.17934 -389.17934 1.31309e-05 2.5452538e-05 -5.5444756e-06 1.9484637e-05 -389.17934 0 475700 -389.17934 -389.17934 3.4739137e-07 1.0885938e-06 2.5307366e-07 -2.9949339e-07 -389.17934 0 475780 -389.17934 -389.17934 1.0087366e-08 2.5767033e-08 8.3338469e-08 -7.8843406e-08 -389.17934 0 Loop time of 0.601408 on 1 procs for 782 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 = -389.178618721 -389.179335729 -389.179335729 Force two-norm initial, final = 0.366532 1.47213e-10 Force max component initial, final = 0.344694 1.00867e-10 Final line search alpha, max atom move = 1 1.00867e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 83.17 Neigh | 0.024556 | 0.024556 | 0.024556 | 0.0 | 4.08 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 3.12 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.05701 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 475780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475780 -389.17403 -389.17403 72.877874 83.330426 -5.2469201 140.55012 -389.17403 0 475800 -389.1742 -389.1742 10.460856 -23.988977 6.2830247 49.088519 -389.1742 0 475900 -389.17422 -389.17422 0.41942454 0.075288457 1.539053 -0.35606782 -389.17422 0 476000 -389.17422 -389.17422 -0.051392312 0.01263309 -0.07918491 -0.087625117 -389.17422 0 476100 -389.17422 -389.17422 -0.044352116 -0.007047456 -0.047686223 -0.078322667 -389.17422 0 476200 -389.17422 -389.17422 -0.0056284736 -0.00023116537 -0.0063071229 -0.010347133 -389.17422 0 476300 -389.17422 -389.17422 -5.2703645e-06 -1.8531554e-05 5.2584973e-06 -2.5380371e-06 -389.17422 0 476400 -389.17422 -389.17422 -1.6162911e-07 -9.7881584e-08 -6.1322291e-08 -3.2568347e-07 -389.17422 0 476422 -389.17422 -389.17422 -3.4619897e-10 -2.1026852e-09 -3.9950786e-09 5.059167e-09 -389.17422 0 Loop time of 0.483245 on 1 procs for 642 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174026416 -389.174224674 -389.174224674 Force two-norm initial, final = 0.204346 1.29121e-11 Force max component initial, final = 0.170107 6.12328e-12 Final line search alpha, max atom move = 1 6.12328e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40545 | 0.40545 | 0.40545 | 0.0 | 83.90 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.28 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 3.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.04625 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 476422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476422 -389.17575 -389.17575 -4.1384897 13.450746 -14.990824 -10.875391 -389.17575 0 476500 -389.17575 -389.17575 -0.049305305 -0.16600402 -0.11630553 0.13439363 -389.17575 0 476600 -389.17575 -389.17575 0.013941685 -0.0065742114 0.0086532597 0.039746005 -389.17575 0 476700 -389.17575 -389.17575 0.0119644 0.015845093 0.0085764164 0.01147169 -389.17575 0 476800 -389.17575 -389.17575 -0.00013172739 -0.00014169138 -0.00015190973 -0.00010158105 -389.17575 0 476900 -389.17575 -389.17575 2.2114285e-10 -3.0761544e-09 2.7415552e-09 9.9802775e-10 -389.17575 0 476942 -389.17575 -389.17575 8.7324194e-09 -3.7324752e-08 -2.3909465e-08 8.7431476e-08 -389.17575 0 Loop time of 0.384726 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175748577 -389.175749363 -389.175749363 Force two-norm initial, final = 0.0278745 1.19777e-10 Force max component initial, final = 0.0181453 1.0583e-10 Final line search alpha, max atom move = 1 1.0583e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33315 | 0.33315 | 0.33315 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0117 | 0.0117 | 0.0117 | 0.0 | 3.04 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.13 Other | | 0.03928 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476942 -389.18336 -389.18336 -77.042986 -58.959013 -22.834654 -149.33529 -389.18336 0 477000 -389.18353 -389.18353 3.9742314 9.273969 3.5834118 -0.93468673 -389.18353 0 477100 -389.18354 -389.18354 -1.588478 -3.8133846 -0.89543765 -0.05661182 -389.18354 0 477200 -389.18354 -389.18354 0.0091512839 -0.59029217 -0.22136321 0.83910923 -389.18354 0 477300 -389.18354 -389.18354 -0.084940811 -0.093326564 -0.095208187 -0.066287683 -389.18354 0 477400 -389.18354 -389.18354 -0.11987319 -0.1226071 -0.05441809 -0.18259437 -389.18354 0 477500 -389.18354 -389.18354 -0.0025464263 0.0020419258 -0.022426089 0.012744884 -389.18354 0 477600 -389.18354 -389.18354 0.0015354363 0.0022913857 0.0013922969 0.00092262637 -389.18354 0 477700 -389.18354 -389.18354 -7.8415258e-06 -1.6962982e-05 -8.6599909e-08 -6.4749956e-06 -389.18354 0 477800 -389.18354 -389.18354 -1.1075841e-08 -4.6977217e-09 -1.8494452e-08 -1.0035348e-08 -389.18354 0 477843 -389.18354 -389.18354 4.8785522e-09 8.6677991e-09 -2.2765546e-09 8.2444123e-09 -389.18354 0 Loop time of 0.6708 on 1 procs for 901 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183356518 -389.183541119 -389.183541119 Force two-norm initial, final = 0.201357 2.67142e-11 Force max component initial, final = 0.180759 1.04908e-11 Final line search alpha, max atom move = 1 1.04908e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56395 | 0.56395 | 0.56395 | 0.0 | 84.07 Neigh | 0.019792 | 0.019792 | 0.019792 | 0.0 | 2.95 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.11 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.06512 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 477843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477843 -389.20022 -389.20022 -114.36647 -58.635962 -24.232359 -260.23109 -389.20022 0 477900 -389.20082 -389.20082 -6.28956 -0.57583997 -11.911637 -6.3812028 -389.20082 0 478000 -389.20085 -389.20085 -1.8204154 -1.8044663 -0.58572145 -3.0710584 -389.20085 0 478100 -389.20085 -389.20085 -0.72877414 -1.2613128 -0.55503484 -0.36997475 -389.20085 0 478200 -389.20085 -389.20085 0.016886691 -0.14028621 0.76604536 -0.57509908 -389.20085 0 478300 -389.20085 -389.20085 -0.047334849 -0.034730197 -0.11297126 0.0056969096 -389.20085 0 478400 -389.20085 -389.20085 -0.038572025 0.010918027 -0.051627332 -0.07500677 -389.20085 0 478420 -389.20085 -389.20085 -0.031152628 -0.054689455 0.022275849 -0.061044278 -389.20085 0 Loop time of 0.427538 on 1 procs for 577 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 = -389.200219687 -389.200849712 -389.200849712 Force two-norm initial, final = 0.335164 0.000105422 Force max component initial, final = 0.314952 7.38783e-05 Final line search alpha, max atom move = 1 7.38783e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35659 | 0.35659 | 0.35659 | 0.0 | 83.41 Neigh | 0.016223 | 0.016223 | 0.016223 | 0.0 | 3.79 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 3.15 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.13 Other | | 0.04058 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 478420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478420 -389.2284 -389.2284 -103.71158 29.828715 -20.315293 -320.64815 -389.2284 0 478500 -389.22945 -389.22945 -1.0033209 -1.4945635 -4.3442228 2.8288235 -389.22945 0 478600 -389.22948 -389.22948 1.6929212 3.6289572 -0.19656237 1.6463688 -389.22948 0 478700 -389.22948 -389.22948 2.0562067 0.68886805 1.1935554 4.2861966 -389.22948 0 478800 -389.22948 -389.22948 0.18328712 1.5035401 0.070608412 -1.0242871 -389.22948 0 478900 -389.22948 -389.22948 0.22592673 0.29434499 0.237764 0.14567119 -389.22948 0 479000 -389.22948 -389.22948 -0.0067327416 -0.0057068089 -0.0087133142 -0.0057781017 -389.22948 0 479100 -389.22948 -389.22948 -0.00018315753 -0.00018440403 -0.00069327645 0.00032820791 -389.22948 0 479134 -389.22948 -389.22948 1.4264668e-06 -8.7602514e-06 1.7313994e-05 -4.274342e-06 -389.22948 0 Loop time of 0.528048 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 = -389.228402481 -389.229477434 -389.229477434 Force two-norm initial, final = 0.407024 2.17936e-07 Force max component initial, final = 0.388 4.81734e-08 Final line search alpha, max atom move = 1 4.81734e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43656 | 0.43656 | 0.43656 | 0.0 | 82.68 Neigh | 0.023227 | 0.023227 | 0.023227 | 0.0 | 4.40 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.05052 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 479134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479134 -389.26662 -389.26662 -92.186997 100.98797 -21.980278 -355.56868 -389.26662 0 479200 -389.26808 -389.26808 12.83186 -10.699265 14.941229 34.253616 -389.26808 0 479300 -389.26815 -389.26815 0.54386991 0.83376906 0.49272429 0.30511639 -389.26815 0 479400 -389.26815 -389.26815 0.014394631 -0.18957857 0.098892637 0.13386983 -389.26815 0 479500 -389.26815 -389.26815 0.017462593 0.025328835 0.038916494 -0.011857549 -389.26815 0 479535 -389.26815 -389.26815 -5.1772607e-05 -0.001320143 -0.00085002819 0.0020148533 -389.26815 0 Loop time of 0.30878 on 1 procs for 401 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 = -389.26661664 -389.268152512 -389.268152512 Force two-norm initial, final = 0.469923 4.0851e-06 Force max component initial, final = 0.43017 2.43767e-06 Final line search alpha, max atom move = 1 2.43767e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24301 | 0.24301 | 0.24301 | 0.0 | 78.70 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 8.61 Comm | 0.010618 | 0.010618 | 0.010618 | 0.0 | 3.44 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.12 Other | | 0.02813 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 479535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479535 -389.31353 -389.31353 -115.10433 94.724086 -36.868371 -403.16872 -389.31353 0 479600 -389.31565 -389.31565 13.407112 -27.127203 37.409762 29.938776 -389.31565 0 479700 -389.31573 -389.31573 4.9556675 16.985757 0.71061411 -2.8293685 -389.31573 0 479800 -389.31574 -389.31574 -0.30485293 -1.4145146 -0.68557593 1.1855317 -389.31574 0 479900 -389.31574 -389.31574 -0.0086225746 -0.038654653 -0.09588808 0.10867501 -389.31574 0 480000 -389.31574 -389.31574 0.016827409 0.05561885 0.033385849 -0.038522473 -389.31574 0 480100 -389.31574 -389.31574 0.029195198 0.097401295 -0.026476521 0.01666082 -389.31574 0 480151 -389.31574 -389.31574 -0.0019572081 0.0017781844 -0.0028110912 -0.0048387175 -389.31574 0 Loop time of 0.494541 on 1 procs for 616 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313533759 -389.315737583 -389.315737583 Force two-norm initial, final = 0.531535 1.07583e-05 Force max component initial, final = 0.487658 5.85285e-06 Final line search alpha, max atom move = 1 5.85285e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38195 | 0.38195 | 0.38195 | 0.0 | 77.23 Neigh | 0.050964 | 0.050964 | 0.050964 | 0.0 | 10.31 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 3.41 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04403 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 140 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 : 480151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480151 -389.36933 -389.36933 -155.59382 64.533713 -52.551752 -478.76341 -389.36933 0 480200 -389.37227 -389.37227 -11.550496 -37.350821 46.221285 -43.521952 -389.37227 0 480300 -389.37244 -389.37244 2.8089812 -0.49884503 -1.2417039 10.167493 -389.37244 0 480400 -389.37244 -389.37244 0.11682009 1.7591225 -1.3082676 -0.10039462 -389.37244 0 480500 -389.37244 -389.37244 0.59775888 0.95581672 -1.0393187 1.8767786 -389.37244 0 480578 -389.37244 -389.37244 0.017935647 0.033839621 -0.028383714 0.048351033 -389.37244 0 Loop time of 0.359823 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369329322 -389.372443583 -389.372443583 Force two-norm initial, final = 0.620905 8.1341e-05 Force max component initial, final = 0.57895 5.84692e-05 Final line search alpha, max atom move = 1 5.84692e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27383 | 0.27383 | 0.27383 | 0.0 | 76.10 Neigh | 0.040667 | 0.040667 | 0.040667 | 0.0 | 11.30 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.12 Other | | 0.03232 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 480578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480578 -389.43376 -389.43376 -190.37605 66.655927 -56.318636 -581.46545 -389.43376 0 480600 -389.43736 -389.43736 128.6215 3.5041863 156.96964 225.39066 -389.43736 0 480700 -389.4379 -389.4379 -1.2936281 1.2575989 -0.83883697 -4.2996463 -389.4379 0 480800 -389.43793 -389.43793 0.75377357 0.55485236 1.8185212 -0.11205282 -389.43793 0 480900 -389.43793 -389.43793 -0.20768657 -0.20816813 -0.13377941 -0.28111217 -389.43793 0 481000 -389.43793 -389.43793 -0.00049180303 0.052901147 -0.28231966 0.2279431 -389.43793 0 481096 -389.43793 -389.43793 2.3092739e-05 -0.0028432744 0.0016675211 0.0012450315 -389.43793 0 Loop time of 0.420318 on 1 procs for 518 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 = -389.433760062 -389.437926516 -389.437926516 Force two-norm initial, final = 0.744258 4.37208e-06 Force max component initial, final = 0.702914 3.43555e-06 Final line search alpha, max atom move = 1 3.43555e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 78.71 Neigh | 0.035818 | 0.035818 | 0.035818 | 0.0 | 8.52 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 3.34 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.03905 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 481096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481096 -389.50483 -389.50483 -208.08488 89.064722 -49.001171 -664.31819 -389.50483 0 481100 -389.50741 -389.50741 306.33161 313.85638 664.03185 -58.893407 -389.50741 0 481200 -389.50965 -389.50965 8.8305502 5.8742722 13.219935 7.3974432 -389.50965 0 481300 -389.50968 -389.50968 4.7425109 4.60246 7.0817203 2.5433522 -389.50968 0 481400 -389.50968 -389.50968 -0.015026817 -0.030209477 0.041919459 -0.056790433 -389.50968 0 481500 -389.50968 -389.50968 0.00027027836 0.0029668519 -0.0060554935 0.0038994766 -389.50968 0 481600 -389.50968 -389.50968 3.3368223e-07 7.8705839e-08 6.6039133e-07 2.6194952e-07 -389.50968 0 481700 -389.50968 -389.50968 -2.9178323e-10 8.5378629e-10 -1.7887305e-09 5.9594475e-11 -389.50968 0 481720 -389.50968 -389.50968 2.6485278e-09 2.6049194e-09 2.3712667e-09 2.9693973e-09 -389.50968 0 Loop time of 0.485702 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504832714 -389.509682244 -389.509682244 Force two-norm initial, final = 0.843609 8.20202e-12 Force max component initial, final = 0.802745 3.58834e-12 Final line search alpha, max atom move = 1 3.58834e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 79.13 Neigh | 0.040201 | 0.040201 | 0.040201 | 0.0 | 8.28 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 3.36 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.04414 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481720 -389.57695 -389.57695 -191.94939 109.00418 -38.699173 -646.15316 -389.57695 0 481800 -389.58095 -389.58095 1.767549 -39.867494 -52.472799 97.642939 -389.58095 0 481900 -389.58119 -389.58119 -2.4325354 0.48215959 0.94388737 -8.723653 -389.58119 0 482000 -389.58119 -389.58119 0.2247816 1.1467157 0.59902914 -1.0714001 -389.58119 0 482100 -389.58119 -389.58119 -0.036518624 -0.014875402 0.016811779 -0.11149225 -389.58119 0 482200 -389.58119 -389.58119 0.008415036 0.005774835 0.014225037 0.0052452361 -389.58119 0 482300 -389.58119 -389.58119 -1.0401928e-05 -6.317312e-05 -2.1713677e-05 5.3681013e-05 -389.58119 0 482332 -389.58119 -389.58119 -1.0974816e-06 3.5876367e-07 -9.9727571e-08 -3.5514808e-06 -389.58119 0 Loop time of 0.490383 on 1 procs for 612 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 = -389.576946642 -389.581194618 -389.581194618 Force two-norm initial, final = 0.821499 1.45565e-08 Force max component initial, final = 0.78045 4.29e-09 Final line search alpha, max atom move = 1 4.29e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3797 | 0.3797 | 0.3797 | 0.0 | 77.43 Neigh | 0.049008 | 0.049008 | 0.049008 | 0.0 | 9.99 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 3.44 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.12 Other | | 0.04408 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 137 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 : 482332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482332 -389.63925 -389.63925 -144.99548 106.09514 -30.78213 -510.29945 -389.63925 0 482400 -389.64169 -389.64169 6.3339555 7.0484552 -28.432425 40.385836 -389.64169 0 482500 -389.64178 -389.64178 0.61983548 1.5583025 0.35249812 -0.051294125 -389.64178 0 482600 -389.64178 -389.64178 -0.348803 -1.6770878 0.80610269 -0.1754239 -389.64178 0 482700 -389.64178 -389.64178 0.16881778 0.18650562 0.19698407 0.12296367 -389.64178 0 482759 -389.64178 -389.64178 -0.0026400569 -0.0036929951 0.0001613758 -0.0043885512 -389.64178 0 Loop time of 0.339414 on 1 procs for 427 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 = -389.639245386 -389.641783565 -389.641783565 Force two-norm initial, final = 0.653522 2.29261e-05 Force max component initial, final = 0.616125 5.29913e-06 Final line search alpha, max atom move = 1 5.29913e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25789 | 0.25789 | 0.25789 | 0.0 | 75.98 Neigh | 0.039196 | 0.039196 | 0.039196 | 0.0 | 11.55 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 3.54 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.11 Other | | 0.02987 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482759 -389.67876 -389.67876 -86.253469 70.560108 -20.892894 -308.42762 -389.67876 0 482800 -389.67955 -389.67955 26.353537 74.949174 11.285035 -7.1735964 -389.67955 0 482900 -389.6796 -389.6796 -1.7501473 -3.4868668 1.829398 -3.5929732 -389.6796 0 483000 -389.6796 -389.6796 -0.64385739 -0.25475815 -0.63275183 -1.0440622 -389.6796 0 483100 -389.6796 -389.6796 -0.02292797 0.073817856 -0.18276354 0.040161774 -389.6796 0 483200 -389.6796 -389.6796 0.0011009167 0.010707775 -0.011126302 0.0037212771 -389.6796 0 483300 -389.6796 -389.6796 0.0030569074 0.0032634419 0.0017053084 0.0042019719 -389.6796 0 483400 -389.6796 -389.6796 0.00012060292 9.7511096e-05 0.00010230767 0.00016198999 -389.6796 0 483500 -389.6796 -389.6796 1.657273e-06 3.1127445e-06 3.9261806e-07 1.4664563e-06 -389.6796 0 483597 -389.6796 -389.6796 -2.3047825e-09 -1.1957743e-09 -1.241316e-08 6.6945873e-09 -389.6796 0 Loop time of 0.628892 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 = -389.678763201 -389.679599108 -389.679599108 Force two-norm initial, final = 0.395633 1.77939e-11 Force max component initial, final = 0.372293 1.49818e-11 Final line search alpha, max atom move = 1 1.49818e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 81.95 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 4.98 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 3.26 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.06077 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 94 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 : 483597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483597 -389.68554 -389.68554 -28.904483 3.7525849 -8.0343824 -82.431651 -389.68554 0 483600 -389.68554 -389.68554 4.5675562 -5.1255108 1.5190366 17.309143 -389.68554 0 483700 -389.68556 -389.68556 0.28704525 3.3403315 0.65125491 -3.1304507 -389.68556 0 483800 -389.68556 -389.68556 0.0096917542 -0.012101636 0.011960534 0.029216365 -389.68556 0 483900 -389.68556 -389.68556 0.0028019072 0.0024709274 0.0055300811 0.00040471305 -389.68556 0 484000 -389.68556 -389.68556 -4.8765828e-06 -6.3469808e-06 -1.088915e-05 2.6063821e-06 -389.68556 0 484100 -389.68556 -389.68556 -2.6314644e-08 -1.4887237e-07 -4.1544084e-08 1.1147252e-07 -389.68556 0 484145 -389.68556 -389.68556 3.1011231e-08 7.3294253e-08 -1.1462421e-07 1.3436365e-07 -389.68556 0 Loop time of 0.43326 on 1 procs for 548 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 = -389.68553848 -389.685562441 -389.685562441 Force two-norm initial, final = 0.100561 2.31639e-10 Force max component initial, final = 0.0994869 1.62166e-10 Final line search alpha, max atom move = 1 1.62166e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3646 | 0.3646 | 0.3646 | 0.0 | 84.15 Neigh | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 2.13 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 3.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.15 Other | | 0.04493 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 484145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484145 -389.6561 -389.6561 34.404692 -69.90157 9.7032424 163.4124 -389.6561 0 484200 -389.6566 -389.6566 -19.371664 -8.895794 -30.195875 -19.023324 -389.6566 0 484300 -389.65661 -389.65661 -0.10448369 -0.22329509 0.010471137 -0.1006271 -389.65661 0 484400 -389.65661 -389.65661 -0.025285535 -0.12527214 0.042750409 0.0066651267 -389.65661 0 484500 -389.65661 -389.65661 -0.034198606 -0.031844593 -0.04078459 -0.029966635 -389.65661 0 484600 -389.65661 -389.65661 -5.7687246e-06 8.3983338e-06 1.2009101e-05 -3.7713609e-05 -389.65661 0 484700 -389.65661 -389.65661 7.6203718e-09 1.9861944e-08 -2.1208351e-08 2.4207522e-08 -389.65661 0 484747 -389.65661 -389.65661 1.013854e-08 1.4712791e-08 9.5174604e-09 6.1853699e-09 -389.65661 0 Loop time of 0.471027 on 1 procs for 602 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 = -389.656104385 -389.65660949 -389.65660949 Force two-norm initial, final = 0.235546 3.65187e-11 Force max component initial, final = 0.197216 1.77585e-11 Final line search alpha, max atom move = 1 1.77585e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39077 | 0.39077 | 0.39077 | 0.0 | 82.96 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.29 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 3.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.13 Other | | 0.04736 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 484747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484747 -389.5951 -389.5951 109.62721 -121.76244 26.996962 423.6471 -389.5951 0 484800 -389.59721 -389.59721 -12.445357 5.920702 -12.648359 -30.608415 -389.59721 0 484900 -389.59729 -389.59729 0.76921971 14.136507 10.064541 -21.893389 -389.59729 0 485000 -389.5973 -389.5973 -0.39514104 -0.30794142 -0.13502846 -0.74245323 -389.5973 0 485100 -389.5973 -389.5973 0.31895785 0.92622447 0.011224389 0.019424683 -389.5973 0 485200 -389.5973 -389.5973 0.011254567 -0.12878266 -0.017959182 0.18050555 -389.5973 0 485300 -389.5973 -389.5973 0.00059587227 0.0020424863 0.00054581116 -0.00080068062 -389.5973 0 485400 -389.5973 -389.5973 0.00013414869 0.00033660147 -0.0007772297 0.00084307431 -389.5973 0 485500 -389.5973 -389.5973 -1.3135895e-05 -2.7916844e-05 -5.0031692e-06 -6.4876707e-06 -389.5973 0 485508 -389.5973 -389.5973 -1.5501853e-05 -1.5865747e-05 -1.5756892e-05 -1.4882919e-05 -389.5973 0 Loop time of 0.545231 on 1 procs for 761 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 = -389.595101024 -389.597296681 -389.597296681 Force two-norm initial, final = 0.566224 3.26797e-08 Force max component initial, final = 0.511313 1.91547e-08 Final line search alpha, max atom move = 1 1.91547e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44719 | 0.44719 | 0.44719 | 0.0 | 82.02 Neigh | 0.028937 | 0.028937 | 0.028937 | 0.0 | 5.31 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.21 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05077 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 485508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485508 -389.51405 -389.51405 187.72106 -136.22916 38.002217 661.39011 -389.51405 0 485600 -389.51843 -389.51843 6.1160087 6.8075087 7.3397018 4.2008157 -389.51843 0 485700 -389.51848 -389.51848 5.2993351 10.245117 2.7496394 2.9032487 -389.51848 0 485800 -389.51848 -389.51848 0.086881458 0.90982657 -1.1477724 0.49859017 -389.51848 0 485900 -389.51848 -389.51848 0.13828 0.14507965 -0.076350698 0.34611105 -389.51848 0 486000 -389.51848 -389.51848 0.0035154112 0.0015885946 0.00092686251 0.0080307764 -389.51848 0 486100 -389.51848 -389.51848 2.0994919e-05 1.5530414e-05 2.6491859e-05 2.0962483e-05 -389.51848 0 486200 -389.51848 -389.51848 3.5997681e-07 1.2248628e-07 2.2379532e-07 7.3364883e-07 -389.51848 0 486300 -389.51848 -389.51848 1.3087116e-09 -7.2342331e-10 3.4672303e-10 4.3028352e-09 -389.51848 0 486370 -389.51848 -389.51848 -1.0199093e-08 -6.0982121e-09 -2.6543694e-09 -2.1844697e-08 -389.51848 0 Loop time of 0.654124 on 1 procs for 862 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 = -389.514045634 -389.518483292 -389.518483292 Force two-norm initial, final = 0.857287 2.78459e-11 Force max component initial, final = 0.798395 2.63674e-11 Final line search alpha, max atom move = 1 2.63674e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52344 | 0.52344 | 0.52344 | 0.0 | 80.02 Neigh | 0.04702 | 0.04702 | 0.04702 | 0.0 | 7.19 Comm | 0.021608 | 0.021608 | 0.021608 | 0.0 | 3.30 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.06113 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486370 -389.42708 -389.42708 248.17054 -118.47682 42.061704 820.92675 -389.42708 0 486400 -389.43268 -389.43268 -17.446527 13.947113 104.87394 -171.16063 -389.43268 0 486500 -389.43325 -389.43325 -2.0547022 -0.68767207 -1.3677598 -4.1086748 -389.43325 0 486600 -389.43326 -389.43326 0.91750935 0.41992083 0.80051609 1.5320911 -389.43326 0 486700 -389.43326 -389.43326 0.0022913877 -0.01480917 -0.025212728 0.046896062 -389.43326 0 486800 -389.43326 -389.43326 -0.061440488 -0.09592899 -0.07703328 -0.011359194 -389.43326 0 486900 -389.43326 -389.43326 -0.00130484 -0.0013704978 -0.0010000946 -0.0015439276 -389.43326 0 487000 -389.43326 -389.43326 -2.6167151e-06 -6.8911936e-06 -7.8165582e-06 6.8576065e-06 -389.43326 0 487100 -389.43326 -389.43326 -5.8602672e-08 3.1426611e-09 -7.3564047e-08 -1.0538663e-07 -389.43326 0 487200 -389.43326 -389.43326 2.0856166e-08 2.34854e-08 1.8159756e-08 2.0923344e-08 -389.43326 0 487229 -389.43326 -389.43326 9.3734629e-09 1.1003273e-08 1.8192673e-09 1.5297848e-08 -389.43326 0 Loop time of 0.647857 on 1 procs for 859 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 = -389.427078886 -389.433256421 -389.433256421 Force two-norm initial, final = 1.04607 2.89923e-11 Force max component initial, final = 0.991295 1.84713e-11 Final line search alpha, max atom move = 1 1.84713e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5361 | 0.5361 | 0.5361 | 0.0 | 82.75 Neigh | 0.026853 | 0.026853 | 0.026853 | 0.0 | 4.14 Comm | 0.020699 | 0.020699 | 0.020699 | 0.0 | 3.19 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.12 Other | | 0.06323 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 487229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487229 -389.39644 -389.39644 178.42455 67.809436 -25.833209 493.29742 -389.39644 0 487300 -389.39832 -389.39832 -1.1790729 3.3831794 2.9551919 -9.8755899 -389.39832 0 487400 -389.39839 -389.39839 -5.7061955 -6.2016811 -3.2280045 -7.6889009 -389.39839 0 487500 -389.39839 -389.39839 -2.2693819 -3.8148674 -1.8763422 -1.116936 -389.39839 0 487600 -389.39839 -389.39839 0.12527088 0.16145758 0.45832473 -0.24396966 -389.39839 0 487700 -389.39839 -389.39839 0.065255295 0.067267987 0.029026419 0.09947148 -389.39839 0 487800 -389.39839 -389.39839 0.046169772 0.0081401964 0.046662363 0.083706756 -389.39839 0 487900 -389.39839 -389.39839 0.0013942203 0.00095898652 0.0012539764 0.0019696979 -389.39839 0 488000 -389.39839 -389.39839 -0.00065892161 -0.00066632423 -0.00073123548 -0.00057920513 -389.39839 0 488021 -389.39839 -389.39839 1.5116173e-05 4.1468333e-05 6.066931e-06 -2.1867445e-06 -389.39839 0 Loop time of 0.603122 on 1 procs for 792 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396435699 -389.398393018 -389.398393018 Force two-norm initial, final = 0.621298 5.45946e-08 Force max component initial, final = 0.595935 5.01107e-08 Final line search alpha, max atom move = 1 5.01107e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4994 | 0.4994 | 0.4994 | 0.0 | 82.80 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 4.35 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 3.13 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.12 Other | | 0.05766 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 488021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488021 -389.31089 -389.31089 289.39718 -54.120638 36.503116 885.80905 -389.31089 0 488100 -389.31777 -389.31777 -14.451691 24.295479 -37.942049 -29.708503 -389.31777 0 488200 -389.31789 -389.31789 -20.104624 -38.704096 -4.1110288 -17.498748 -389.31789 0 488300 -389.3179 -389.3179 0.94253876 1.0036183 0.69456463 1.1294333 -389.3179 0 488400 -389.3179 -389.3179 -0.07550255 -0.041846947 -0.087795051 -0.09686565 -389.3179 0 488500 -389.3179 -389.3179 -0.0014781742 -0.0025734217 0.0066457945 -0.0085068953 -389.3179 0 488600 -389.3179 -389.3179 -0.00086391265 0.00018310676 -0.0013733213 -0.0014015234 -389.3179 0 488601 -389.3179 -389.3179 0.0012602701 0.0032041546 0.00012979302 0.0004468627 -389.3179 0 Loop time of 0.449611 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 = -389.31089239 -389.317902819 -389.317902819 Force two-norm initial, final = 1.11661 3.95754e-06 Force max component initial, final = 1.07044 3.87426e-06 Final line search alpha, max atom move = 1 3.87426e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35051 | 0.35051 | 0.35051 | 0.0 | 77.96 Neigh | 0.043974 | 0.043974 | 0.043974 | 0.0 | 9.78 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 3.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.03939 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 134 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 : 488601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488601 -389.24318 -389.24318 258.01872 -51.33124 21.490552 803.89685 -389.24318 0 488700 -389.24888 -389.24888 -2.6704834 -4.4208577 -0.29684955 -3.2937431 -389.24888 0 488800 -389.2489 -389.2489 0.61571788 -0.74043802 0.89643388 1.6911578 -389.2489 0 488900 -389.2489 -389.2489 -1.4823787 -2.0781888 0.28685959 -2.655807 -389.2489 0 489000 -389.2489 -389.2489 -0.17278515 -0.2166634 -0.096273053 -0.20541898 -389.2489 0 489100 -389.2489 -389.2489 -0.15920987 -0.014121564 -0.24974123 -0.21376683 -389.2489 0 489200 -389.2489 -389.2489 -0.008800767 0.032752997 -0.030464071 -0.028691227 -389.2489 0 489300 -389.2489 -389.2489 -0.028333714 -0.044779979 -0.0091774496 -0.031043713 -389.2489 0 489400 -389.2489 -389.2489 0.00075312752 7.2546658e-05 -0.0010287919 0.0032156279 -389.2489 0 489441 -389.2489 -389.2489 -9.8368313e-06 -7.3613289e-05 4.7342502e-05 -3.2397066e-06 -389.2489 0 Loop time of 0.627575 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 = -389.243184703 -389.248897892 -389.248897892 Force two-norm initial, final = 1.01248 1.07098e-07 Force max component initial, final = 0.971968 8.9049e-08 Final line search alpha, max atom move = 1 8.9049e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51795 | 0.51795 | 0.51795 | 0.0 | 82.53 Neigh | 0.029861 | 0.029861 | 0.029861 | 0.0 | 4.76 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.19 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.13 Other | | 0.05872 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 489441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489441 -389.18803 -389.18803 186.98966 -95.277829 -7.4775424 663.72435 -389.18803 0 489500 -389.19178 -389.19178 13.072755 27.683754 -7.8023012 19.336811 -389.19178 0 489600 -389.19192 -389.19192 -1.0631321 0.93874455 -3.2628715 -0.86526948 -389.19192 0 489700 -389.19192 -389.19192 -0.97009383 -1.1784751 0.54901089 -2.2808172 -389.19192 0 489800 -389.19192 -389.19192 0.16811411 0.60142644 0.061913061 -0.15899717 -389.19192 0 489900 -389.19192 -389.19192 0.022477691 0.39834079 0.037385911 -0.36829363 -389.19192 0 490000 -389.19192 -389.19192 -0.0026461336 0.0064085459 -0.0059726338 -0.008374313 -389.19192 0 490100 -389.19192 -389.19192 4.3945583e-05 0.0022222741 9.5968331e-06 -0.0021000342 -389.19192 0 490200 -389.19192 -389.19192 1.8313777e-06 -1.5855545e-05 -3.057138e-05 5.1921057e-05 -389.19192 0 490300 -389.19192 -389.19192 -2.8797814e-09 1.4062019e-09 -3.5252588e-09 -6.5202874e-09 -389.19192 0 490400 -389.19192 -389.19192 1.2446773e-08 6.5885352e-09 1.6105877e-08 1.4645908e-08 -389.19192 0 490420 -389.19192 -389.19192 1.5667589e-09 4.2641558e-10 3.1412237e-09 1.1326374e-09 -389.19192 0 Loop time of 0.734107 on 1 procs for 979 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 = -389.188029745 -389.191924175 -389.191924175 Force two-norm initial, final = 0.842682 4.66039e-12 Force max component initial, final = 0.802871 3.80111e-12 Final line search alpha, max atom move = 1 3.80111e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60401 | 0.60401 | 0.60401 | 0.0 | 82.28 Neigh | 0.035672 | 0.035672 | 0.035672 | 0.0 | 4.86 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 3.21 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.13 Other | | 0.06971 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 490420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490420 -389.14307 -389.14307 121.33537 -119.18161 -31.545245 514.73297 -389.14307 0 490500 -389.14542 -389.14542 19.217852 21.788562 15.118402 20.746592 -389.14542 0 490600 -389.14547 -389.14547 -3.2680964 -3.1525438 -3.9261581 -2.7255873 -389.14547 0 490700 -389.14548 -389.14548 -0.12872614 0.10515255 -0.20325202 -0.28807895 -389.14548 0 490800 -389.14548 -389.14548 0.016040689 0.01548826 0.031291937 0.0013418706 -389.14548 0 490900 -389.14548 -389.14548 0.0079069628 -0.013091999 0.048427225 -0.011614338 -389.14548 0 491000 -389.14548 -389.14548 -1.0973429e-05 0.0037679744 -0.0021248055 -0.0016760892 -389.14548 0 491100 -389.14548 -389.14548 -2.2641739e-05 -8.700775e-05 0.00011809271 -9.9010177e-05 -389.14548 0 491200 -389.14548 -389.14548 -5.0677959e-08 -1.9479998e-07 1.589033e-07 -1.161372e-07 -389.14548 0 491285 -389.14548 -389.14548 5.3599245e-09 4.2799071e-09 6.3743734e-09 5.4254929e-09 -389.14548 0 Loop time of 0.678462 on 1 procs for 865 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 = -389.143069189 -389.145475826 -389.145475826 Force two-norm initial, final = 0.665734 1.62257e-11 Force max component initial, final = 0.622866 7.71545e-12 Final line search alpha, max atom move = 1 7.71545e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54138 | 0.54138 | 0.54138 | 0.0 | 79.79 Neigh | 0.050181 | 0.050181 | 0.050181 | 0.0 | 7.40 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 3.31 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.14 Other | | 0.0634 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 139 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 : 491285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491285 -389.10818 -389.10818 100.29419 -55.621098 -35.919627 392.42329 -389.10818 0 491300 -389.10942 -389.10942 -35.115369 -17.131381 -26.758324 -61.456402 -389.10942 0 491400 -389.10966 -389.10966 0.39705746 -0.85371308 0.29463711 1.7502483 -389.10966 0 491500 -389.10966 -389.10966 0.39709277 0.29138029 1.3666788 -0.46678081 -389.10966 0 491600 -389.10966 -389.10966 0.085883213 0.25415171 0.020968767 -0.017470839 -389.10966 0 491700 -389.10966 -389.10966 0.0082218249 -0.089331061 0.15119259 -0.037196059 -389.10966 0 491800 -389.10966 -389.10966 0.0017214315 0.0014271344 0.00043022554 0.0033069345 -389.10966 0 491900 -389.10966 -389.10966 5.5837092e-06 5.6637635e-06 9.8330971e-06 1.2542668e-06 -389.10966 0 491902 -389.10966 -389.10966 9.1476725e-07 9.7180258e-05 -5.5137035e-05 -3.9298921e-05 -389.10966 0 Loop time of 0.470256 on 1 procs for 617 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 = -389.108181378 -389.109661567 -389.109661567 Force two-norm initial, final = 0.502815 1.43921e-07 Force max component initial, final = 0.474979 1.17649e-07 Final line search alpha, max atom move = 1 1.17649e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38653 | 0.38653 | 0.38653 | 0.0 | 82.20 Neigh | 0.023543 | 0.023543 | 0.023543 | 0.0 | 5.01 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 3.17 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.04452 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491902 -389.08525 -389.08525 101.58441 48.97861 -29.615559 285.39018 -389.08525 0 492000 -389.0861 -389.0861 1.8666855 2.4992542 1.2631958 1.8376063 -389.0861 0 492100 -389.0861 -389.0861 0.52822224 0.78389784 0.079027776 0.72174108 -389.0861 0 492200 -389.0861 -389.0861 0.42110324 0.87605645 -0.26063282 0.64788609 -389.0861 0 492300 -389.0861 -389.0861 0.035125759 -0.26965423 0.40825978 -0.033228269 -389.0861 0 492400 -389.0861 -389.0861 -0.14308183 -0.29317077 -0.078792315 -0.057282419 -389.0861 0 492500 -389.0861 -389.0861 -0.04205243 0.085536463 -0.13811077 -0.073582988 -389.0861 0 492600 -389.0861 -389.0861 0.06556272 0.079852151 0.080202819 0.036633192 -389.0861 0 492607 -389.0861 -389.0861 -0.0014372591 -0.0027870283 -0.0043254588 0.0028007099 -389.0861 0 Loop time of 0.507486 on 1 procs for 705 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 = -389.085248679 -389.08609985 -389.08609985 Force two-norm initial, final = 0.369232 2.92284e-05 Force max component initial, final = 0.345498 5.61784e-06 Final line search alpha, max atom move = 1 5.61784e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.426 | 0.426 | 0.426 | 0.0 | 83.94 Neigh | 0.016718 | 0.016718 | 0.016718 | 0.0 | 3.29 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.13 Other | | 0.04811 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 492607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492607 -389.0742 -389.0742 81.07775 97.733912 -24.528692 170.02803 -389.0742 0 492700 -389.07455 -389.07455 -3.9891094 -1.4965444 -12.918179 2.4473952 -389.07455 0 492800 -389.07455 -389.07455 -0.7247251 0.23206534 -1.664154 -0.74208662 -389.07455 0 492900 -389.07455 -389.07455 -0.0037190771 -0.064893264 -0.013427897 0.06716393 -389.07455 0 493000 -389.07455 -389.07455 -4.4079129e-07 8.1577627e-06 2.3280249e-06 -1.1808161e-05 -389.07455 0 493035 -389.07455 -389.07455 4.3191578e-07 5.1207514e-07 4.4788885e-07 3.3578335e-07 -389.07455 0 Loop time of 0.29102 on 1 procs for 428 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074204692 -389.074550359 -389.074550359 Force two-norm initial, final = 0.249606 1.32888e-09 Force max component initial, final = 0.205875 6.20075e-10 Final line search alpha, max atom move = 1 6.20075e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24198 | 0.24198 | 0.24198 | 0.0 | 83.15 Neigh | 0.012443 | 0.012443 | 0.012443 | 0.0 | 4.28 Comm | 0.0092385 | 0.0092385 | 0.0092385 | 0.0 | 3.17 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.13 Other | | 0.02691 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 493035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493035 -389.07156 -389.07156 23.134588 48.242099 -21.452545 42.614211 -389.07156 0 493100 -389.0716 -389.0716 -0.17365581 -0.11816966 -0.18377938 -0.2190184 -389.0716 0 493200 -389.0716 -389.0716 -0.10949332 -0.14034885 -0.062306765 -0.12582436 -389.0716 0 493300 -389.0716 -389.0716 -0.075701858 -0.16123446 -0.080371448 0.014500336 -389.0716 0 493400 -389.0716 -389.0716 0.0039501886 0.018714316 -0.025571985 0.018708235 -389.0716 0 493500 -389.0716 -389.0716 0.00047623053 -0.0014976804 0.0023225761 0.00060379587 -389.0716 0 493584 -389.0716 -389.0716 2.8411357e-05 4.2758945e-05 2.1586508e-05 2.0888616e-05 -389.0716 0 Loop time of 0.388443 on 1 procs for 549 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 = -389.071561161 -389.071598732 -389.071598732 Force two-norm initial, final = 0.0858435 1.20736e-07 Force max component initial, final = 0.0584206 5.17808e-08 Final line search alpha, max atom move = 1 5.17808e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33286 | 0.33286 | 0.33286 | 0.0 | 85.69 Neigh | 0.0065143 | 0.0065143 | 0.0065143 | 0.0 | 1.68 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 2.99 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.03686 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 493584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493584 -389.07475 -389.07475 -39.964358 -25.977948 -15.96802 -77.947106 -389.07475 0 493600 -389.07479 -389.07479 -0.53692158 -2.5023171 0.51682784 0.37472455 -389.07479 0 493700 -389.0748 -389.0748 0.2853027 1.1133218 0.35137202 -0.60878571 -389.0748 0 493800 -389.0748 -389.0748 0.059146878 0.075154681 0.099093204 0.0031927477 -389.0748 0 493900 -389.0748 -389.0748 0.0085197361 0.015094239 -0.0008609635 0.011325933 -389.0748 0 494000 -389.0748 -389.0748 0.00084537984 0.00088431379 0.00070670576 0.00094511997 -389.0748 0 494100 -389.0748 -389.0748 2.9336292e-07 2.3855122e-06 -1.6231719e-06 1.1774846e-07 -389.0748 0 494187 -389.0748 -389.0748 1.8610237e-08 3.8116269e-08 3.2161566e-08 -1.4447126e-08 -389.0748 0 Loop time of 0.459561 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0747519 -389.074796945 -389.074796945 Force two-norm initial, final = 0.10357 7.3807e-11 Force max component initial, final = 0.0943967 4.61579e-11 Final line search alpha, max atom move = 1 4.61579e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39433 | 0.39433 | 0.39433 | 0.0 | 85.81 Neigh | 0.0062668 | 0.0062668 | 0.0062668 | 0.0 | 1.36 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 2.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.13 Other | | 0.0447 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 494187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494187 -389.08597 -389.08597 -93.914149 -79.368127 -10.184346 -192.18997 -389.08597 0 494200 -389.08625 -389.08625 -4.099707 2.1475522 8.788193 -23.234866 -389.08625 0 494300 -389.08634 -389.08634 0.23980288 0.32266713 0.43050094 -0.033759431 -389.08634 0 494400 -389.08634 -389.08634 -0.11348846 -0.17510301 -0.26871347 0.10335111 -389.08634 0 494500 -389.08634 -389.08634 -0.0082316509 -0.051734867 -0.037445671 0.064485585 -389.08634 0 494600 -389.08634 -389.08634 0.01923117 0.065239752 -0.039513378 0.031967137 -389.08634 0 494700 -389.08634 -389.08634 0.00032346017 0.00036320446 0.00035589553 0.00025128052 -389.08634 0 494800 -389.08634 -389.08634 6.853546e-07 1.7326941e-06 4.3414758e-07 -1.1077787e-07 -389.08634 0 494900 -389.08634 -389.08634 -2.0204454e-07 -2.5108171e-07 -1.6088641e-07 -1.941655e-07 -389.08634 0 494974 -389.08634 -389.08634 -2.3896333e-10 -1.5029945e-09 1.7573426e-09 -9.7123815e-10 -389.08634 0 Loop time of 0.613919 on 1 procs for 787 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085972013 -389.086338545 -389.086338545 Force two-norm initial, final = 0.260395 7.5742e-12 Force max component initial, final = 0.232735 2.12771e-12 Final line search alpha, max atom move = 1 2.12771e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5186 | 0.5186 | 0.5186 | 0.0 | 84.47 Neigh | 0.016597 | 0.016597 | 0.016597 | 0.0 | 2.70 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 3.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.13 Other | | 0.05915 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494974 -389.10932 -389.10932 -110.58877 -48.446518 -1.2180232 -282.10178 -389.10932 0 495000 -389.11009 -389.11009 -24.458296 -20.486847 -37.014042 -15.873998 -389.11009 0 495100 -389.11018 -389.11018 4.8031669 1.4168351 7.7170629 5.2756029 -389.11018 0 495200 -389.11018 -389.11018 2.1077507 1.681146 1.1338138 3.5082923 -389.11018 0 495300 -389.11018 -389.11018 -0.63383264 1.2788874 -1.1746945 -2.0056908 -389.11018 0 495400 -389.11018 -389.11018 0.27576981 0.11532069 0.40098558 0.31100316 -389.11018 0 495500 -389.11018 -389.11018 -0.001542226 -0.0011081569 -0.0028473255 -0.00067119562 -389.11018 0 495600 -389.11018 -389.11018 1.6094676e-05 2.7860929e-05 2.3109151e-05 -2.6860529e-06 -389.11018 0 495700 -389.11018 -389.11018 3.4013405e-06 2.5878361e-06 2.7225766e-06 4.8936088e-06 -389.11018 0 495800 -389.11018 -389.11018 -5.3256148e-10 -4.2053945e-09 -6.4917677e-09 9.0994777e-09 -389.11018 0 495807 -389.11018 -389.11018 9.8275457e-09 -2.1101808e-08 2.245621e-08 2.8128234e-08 -389.11018 0 Loop time of 0.612438 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109322705 -389.110184892 -389.110184892 Force two-norm initial, final = 0.361258 5.16675e-11 Force max component initial, final = 0.34156 3.40559e-11 Final line search alpha, max atom move = 1 3.40559e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50393 | 0.50393 | 0.50393 | 0.0 | 82.28 Neigh | 0.032176 | 0.032176 | 0.032176 | 0.0 | 5.25 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 3.17 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.12 Other | | 0.05602 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 495807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495807 -389.1456 -389.1456 -83.87259 61.097398 12.967806 -325.68297 -389.1456 0 495900 -389.14686 -389.14686 1.2715053 -7.0429986 11.275205 -0.41769037 -389.14686 0 496000 -389.14688 -389.14688 0.84327446 0.54448359 1.5705207 0.41481907 -389.14688 0 496100 -389.14688 -389.14688 0.0042621637 -0.19390058 0.36947429 -0.16278722 -389.14688 0 496200 -389.14689 -389.14689 0.0061682199 0.067837181 -0.078982297 0.029649776 -389.14689 0 496300 -389.14689 -389.14689 0.0027252065 0.0033466149 -0.0010372862 0.0058662908 -389.14689 0 496400 -389.14689 -389.14689 0.00037534462 0.00045322121 0.00020243707 0.00047037558 -389.14689 0 496416 -389.14689 -389.14689 -0.00031029699 -0.00016301258 -0.00044932384 -0.00031855455 -389.14689 0 Loop time of 0.460533 on 1 procs for 609 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 = -389.145598904 -389.14688502 -389.14688502 Force two-norm initial, final = 0.421608 8.02578e-07 Force max component initial, final = 0.394243 5.43804e-07 Final line search alpha, max atom move = 1 5.43804e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38186 | 0.38186 | 0.38186 | 0.0 | 82.92 Neigh | 0.020454 | 0.020454 | 0.020454 | 0.0 | 4.44 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 3.15 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.04305 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 496416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496416 -389.1921 -389.1921 -59.520008 152.63807 21.761006 -352.9591 -389.1921 0 496500 -389.19378 -389.19378 -17.772 14.62234 -27.41371 -40.524632 -389.19378 0 496600 -389.19382 -389.19382 0.072443151 1.2684132 0.78054004 -1.8316238 -389.19382 0 496700 -389.19382 -389.19382 1.0157521 1.0251629 1.0723799 0.94971351 -389.19382 0 496800 -389.19382 -389.19382 -0.23197072 -0.62106198 -0.033546443 -0.041303733 -389.19382 0 496900 -389.19382 -389.19382 -0.15418942 -0.081992412 -0.0407236 -0.33985226 -389.19382 0 497000 -389.19382 -389.19382 -0.20743559 -0.23201899 -0.19586923 -0.19441855 -389.19382 0 497100 -389.19382 -389.19382 -0.081648149 -0.11141725 -0.11190921 -0.021617986 -389.19382 0 497200 -389.19382 -389.19382 0.0066469607 -0.04796531 0.0094042106 0.058501982 -389.19382 0 497300 -389.19382 -389.19382 0.00020251518 0.000389284 -0.00016811159 0.00038637312 -389.19382 0 497400 -389.19382 -389.19382 9.3051125e-08 -1.6376022e-07 3.5866202e-07 8.4251571e-08 -389.19382 0 497500 -389.19382 -389.19382 1.0946118e-09 4.7139206e-09 -4.4499437e-10 -9.8509073e-10 -389.19382 0 497543 -389.19382 -389.19382 2.5982042e-09 2.1106195e-09 5.629479e-09 5.4513975e-11 -389.19382 0 Loop time of 0.834648 on 1 procs for 1127 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192098543 -389.19382292 -389.19382292 Force two-norm initial, final = 0.490713 1.08287e-11 Force max component initial, final = 0.427176 6.81205e-12 Final line search alpha, max atom move = 1 6.81205e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68967 | 0.68967 | 0.68967 | 0.0 | 82.63 Neigh | 0.042411 | 0.042411 | 0.042411 | 0.0 | 5.08 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 3.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.12 Other | | 0.07524 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 108 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 : 497543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497543 -389.24657 -389.24657 -82.228488 152.54054 12.044592 -411.27059 -389.24657 0 497600 -389.24892 -389.24892 -12.630174 -21.81972 -17.809877 1.7390742 -389.24892 0 497700 -389.24904 -389.24904 -0.70920487 0.16255507 -1.7341206 -0.55604906 -389.24904 0 497800 -389.24904 -389.24904 -0.10637872 0.31325919 -0.15663342 -0.47576193 -389.24904 0 497851 -389.24904 -389.24904 -0.0040780155 -0.011813208 -0.0091401428 0.0087193038 -389.24904 0 Loop time of 0.260164 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246574624 -389.249039696 -389.249039696 Force two-norm initial, final = 0.561692 5.76728e-05 Force max component initial, final = 0.497658 1.42901e-05 Final line search alpha, max atom move = 1 1.42901e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1989 | 0.1989 | 0.1989 | 0.0 | 76.45 Neigh | 0.029688 | 0.029688 | 0.029688 | 0.0 | 11.41 Comm | 0.0088685 | 0.0088685 | 0.0088685 | 0.0 | 3.41 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.12 Other | | 0.02235 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497851 -389.30917 -389.30917 -151.57975 85.589951 -12.999275 -527.32992 -389.30917 0 497900 -389.31265 -389.31265 -5.5238981 -52.850218 0.70219886 35.576325 -389.31265 0 498000 -389.31291 -389.31291 4.0645049 2.0496273 3.8071977 6.3366896 -389.31291 0 498100 -389.31292 -389.31292 -0.19287492 0.37100457 -2.5656323 1.6160029 -389.31292 0 498200 -389.31292 -389.31292 -1.9371999 -0.08721868 -4.3595181 -1.3648629 -389.31292 0 498300 -389.31292 -389.31292 -0.01497462 0.35794592 -0.26577634 -0.13709344 -389.31292 0 498400 -389.31292 -389.31292 0.00032825209 0.0060319835 -0.007350485 0.0023032577 -389.31292 0 498500 -389.31292 -389.31292 0.0021031449 -0.00086473149 0.0027916927 0.0043824735 -389.31292 0 498600 -389.31292 -389.31292 -4.4379109e-05 3.6811954e-05 -0.00013643913 -3.3510154e-05 -389.31292 0 498700 -389.31292 -389.31292 -1.8737728e-10 -9.6793175e-09 -1.4330697e-08 2.3447883e-08 -389.31292 0 498727 -389.31292 -389.31292 3.0217643e-08 3.5555336e-08 2.6317214e-08 2.8780377e-08 -389.31292 0 Loop time of 0.699296 on 1 procs for 876 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 = -389.309173428 -389.312922894 -389.312922894 Force two-norm initial, final = 0.682229 7.86905e-11 Force max component initial, final = 0.637948 4.29967e-11 Final line search alpha, max atom move = 1 4.29967e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 81.13 Neigh | 0.045143 | 0.045143 | 0.045143 | 0.0 | 6.46 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 3.18 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06357 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 124 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 : 498727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498727 -389.38098 -389.38098 -229.9672 31.728306 -34.858959 -686.77095 -389.38098 0 498800 -389.38606 -389.38606 -27.500254 12.956212 -115.65479 20.197814 -389.38606 0 498900 -389.3865 -389.3865 4.636473 3.2015622 6.4689503 4.2389066 -389.3865 0 499000 -389.38651 -389.38651 0.58167468 0.051720968 0.4873394 1.2059637 -389.38651 0 499100 -389.38651 -389.38651 0.31608334 0.3784526 0.28483368 0.28496375 -389.38651 0 499200 -389.38651 -389.38651 0.012601512 0.016486113 0.0409681 -0.019649677 -389.38651 0 499208 -389.38651 -389.38651 0.0060720595 0.0069031994 0.014798791 -0.0034858122 -389.38651 0 Loop time of 0.408583 on 1 procs for 481 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 = -389.380984781 -389.386512536 -389.386512536 Force two-norm initial, final = 0.86912 2.04437e-05 Force max component initial, final = 0.830548 1.78887e-05 Final line search alpha, max atom move = 1 1.78887e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30578 | 0.30578 | 0.30578 | 0.0 | 74.84 Neigh | 0.053759 | 0.053759 | 0.053759 | 0.0 | 13.16 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.43 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.10 Other | | 0.03451 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 150 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 : 499208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499208 -389.46177 -389.46177 -288.14105 10.65202 -47.238907 -827.83626 -389.46177 0 499300 -389.46863 -389.46863 45.29243 18.620239 75.208083 42.048966 -389.46863 0 499400 -389.46883 -389.46883 0.19756869 0.038078939 1.8093463 -1.2547192 -389.46883 0 499500 -389.46883 -389.46883 3.2129265 3.7156515 3.0797294 2.8433984 -389.46883 0 499600 -389.46883 -389.46883 -0.055491121 -0.12880036 -0.14477621 0.10710321 -389.46883 0 499700 -389.46883 -389.46883 -0.23620139 -0.27260199 -0.017142233 -0.41885995 -389.46883 0 499800 -389.46883 -389.46883 0.10548463 0.22244105 0.012817639 0.081195208 -389.46883 0 499900 -389.46883 -389.46883 -0.071440704 -0.28045712 0.049900187 0.016234818 -389.46883 0 500000 -389.46883 -389.46883 8.45467e-05 -0.00032528351 -0.0042765164 0.00485544 -389.46883 0 500025 -389.46883 -389.46883 0.0018258971 0.0015057953 -0.00099371127 0.0049656072 -389.46883 0 Loop time of 0.667743 on 1 procs for 817 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461765382 -389.468830801 -389.468830801 Force two-norm initial, final = 1.03842 6.91106e-06 Force max component initial, final = 1.00066 6.00254e-06 Final line search alpha, max atom move = 1 6.00254e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53677 | 0.53677 | 0.53677 | 0.0 | 80.39 Neigh | 0.049354 | 0.049354 | 0.049354 | 0.0 | 7.39 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.05936 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 131 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 : 500025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500025 -389.54688 -389.54688 -287.3748 18.048677 -41.097488 -839.07558 -389.54688 0 500100 -389.55318 -389.55318 64.251527 47.263628 31.250843 114.24011 -389.55318 0 500200 -389.55356 -389.55356 -5.3728045 -8.4523516 2.2443136 -9.9103754 -389.55356 0 500300 -389.55356 -389.55356 -2.255035 0.8256948 -2.5700193 -5.0207804 -389.55356 0 500400 -389.55357 -389.55357 -0.70595278 -0.52619276 -0.91001646 -0.68164912 -389.55357 0 500500 -389.55357 -389.55357 -0.0029530243 -0.013536932 -0.0099550143 0.014632873 -389.55357 0 500600 -389.55357 -389.55357 5.4440983e-05 8.6098624e-06 0.00011793535 3.677774e-05 -389.55357 0 500700 -389.55357 -389.55357 -1.7116336e-08 -2.2140124e-07 2.3676144e-06 -2.1975622e-06 -389.55357 0 500800 -389.55357 -389.55357 -3.8993457e-08 -1.6551447e-09 -4.665147e-08 -6.8673757e-08 -389.55357 0 500846 -389.55357 -389.55357 -4.9107582e-09 -1.1956187e-08 -6.3007125e-09 3.5246254e-09 -389.55357 0 Loop time of 0.659317 on 1 procs for 821 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 = -389.546883542 -389.553569057 -389.553569057 Force two-norm initial, final = 1.05024 1.89491e-11 Force max component initial, final = 1.01368 1.44356e-11 Final line search alpha, max atom move = 1 1.44356e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51999 | 0.51999 | 0.51999 | 0.0 | 78.87 Neigh | 0.060206 | 0.060206 | 0.060206 | 0.0 | 9.13 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 3.27 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.05658 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 500846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500846 -389.6239 -389.6239 -229.339 29.105047 -13.85573 -703.26632 -389.6239 0 500900 -389.62823 -389.62823 -19.708168 -37.356807 -39.914847 18.147149 -389.62823 0 501000 -389.62842 -389.62842 -4.8010916 1.2697005 -13.289856 -2.3831195 -389.62842 0 501100 -389.62843 -389.62843 -2.3641709 -0.94275563 -7.8749711 1.7252139 -389.62843 0 501200 -389.62843 -389.62843 1.443308 0.59382751 2.3271147 1.4089816 -389.62843 0 501300 -389.62843 -389.62843 0.0097939212 -0.16128797 0.018817423 0.17185231 -389.62843 0 501400 -389.62843 -389.62843 -0.027318033 -0.07937794 -0.05879626 0.056220099 -389.62843 0 501500 -389.62843 -389.62843 -0.016731237 -0.081934192 -0.025025421 0.056765901 -389.62843 0 501600 -389.62843 -389.62843 1.1432429e-05 3.6276656e-05 -8.1741054e-05 7.9761686e-05 -389.62843 0 501700 -389.62843 -389.62843 2.7698795e-09 -3.2389886e-07 -6.114586e-07 9.436671e-07 -389.62843 0 501729 -389.62843 -389.62843 -3.3455258e-08 -2.3354941e-08 -3.016279e-08 -4.6848044e-08 -389.62843 0 Loop time of 0.668481 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 = -389.623900046 -389.628433934 -389.628433934 Force two-norm initial, final = 0.881433 2.08961e-10 Force max component initial, final = 0.849181 5.65736e-11 Final line search alpha, max atom move = 1 5.65736e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 82.04 Neigh | 0.039629 | 0.039629 | 0.039629 | 0.0 | 5.93 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 3.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.05865 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501729 -389.67802 -389.67802 -156.11662 5.1395579 16.998464 -490.48787 -389.67802 0 501800 -389.68009 -389.68009 7.7611359 3.7373812 32.618185 -13.072159 -389.68009 0 501900 -389.68014 -389.68014 -3.1859423 -4.2969383 -3.1219411 -2.1389475 -389.68014 0 502000 -389.68014 -389.68014 -0.036421468 -1.1678218 1.5691523 -0.51059492 -389.68014 0 502100 -389.68014 -389.68014 0.14786951 1.3628058 -0.44115358 -0.47804364 -389.68014 0 502200 -389.68014 -389.68014 -0.00047878938 -0.00051372415 0.0014558159 -0.0023784599 -389.68014 0 502300 -389.68014 -389.68014 -0.00020213919 0.00037810862 0.00074917333 -0.0017336995 -389.68014 0 502334 -389.68014 -389.68014 -0.00012111243 -0.00018857702 -0.00014596683 -2.8793433e-05 -389.68014 0 Loop time of 0.464544 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 = -389.678022874 -389.68014205 -389.68014205 Force two-norm initial, final = 0.614898 3.00197e-07 Force max component initial, final = 0.592044 2.27557e-07 Final line search alpha, max atom move = 1 2.27557e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37611 | 0.37611 | 0.37611 | 0.0 | 80.96 Neigh | 0.031273 | 0.031273 | 0.031273 | 0.0 | 6.73 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.22 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.12 Other | | 0.04156 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502334 -389.69914 -389.69914 -96.023075 -65.727443 32.230041 -254.57182 -389.69914 0 502400 -389.69959 -389.69959 3.463749 3.8562287 6.735892 -0.20087355 -389.69959 0 502500 -389.6996 -389.6996 0.24650332 0.25909061 0.091078449 0.3893409 -389.6996 0 502600 -389.6996 -389.6996 0.042086982 0.029692511 0.061754628 0.034813807 -389.6996 0 502700 -389.6996 -389.6996 0.0012648173 0.0025053629 0.0032166267 -0.0019275378 -389.6996 0 502800 -389.6996 -389.6996 7.3717531e-08 3.0470978e-06 -3.0261961e-06 2.0025088e-07 -389.6996 0 502823 -389.6996 -389.6996 3.7825737e-08 1.4235488e-07 1.365572e-07 -1.6543487e-07 -389.6996 0 Loop time of 0.382348 on 1 procs for 489 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.699136934 -389.699603798 -389.699603798 Force two-norm initial, final = 0.32826 4.68941e-10 Force max component initial, final = 0.307213 1.99648e-10 Final line search alpha, max atom move = 1 1.99648e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31078 | 0.31078 | 0.31078 | 0.0 | 81.28 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 6.26 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 3.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.03492 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 502823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502823 -389.6844 -389.6844 -42.548266 -153.72856 33.320717 -7.2369571 -389.6844 0 502900 -389.68444 -389.68444 0.018163332 0.075674918 -0.025487975 0.0043030535 -389.68444 0 503000 -389.68444 -389.68444 0.0023664034 0.0006937657 0.0027229766 0.0036824679 -389.68444 0 503005 -389.68444 -389.68444 -0.00022373481 -0.00086684688 0.00015373127 4.1911194e-05 -389.68444 0 Loop time of 0.138232 on 1 procs for 182 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.684404425 -389.68444388 -389.68444388 Force two-norm initial, final = 0.19197 1.25724e-06 Force max component initial, final = 0.185494 1.04603e-06 Final line search alpha, max atom move = 1 1.04603e-06 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11964 | 0.11964 | 0.11964 | 0.0 | 86.55 Neigh | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.70 Comm | 0.0040634 | 0.0040634 | 0.0040634 | 0.0 | 2.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.13 Other | | 0.01335 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 503005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503005 -389.63804 -389.63804 26.164661 -212.24925 36.826758 253.91648 -389.63804 0 503100 -389.63893 -389.63893 -3.7719124 1.7001965 -9.6337281 -3.3822057 -389.63893 0 503200 -389.63893 -389.63893 1.3937567 1.8605649 0.21797753 2.1027276 -389.63893 0 503300 -389.63893 -389.63893 -0.69178096 1.5113204 -2.4641682 -1.122495 -389.63893 0 503400 -389.63893 -389.63893 0.29993471 0.42187038 0.34476011 0.13317364 -389.63893 0 503500 -389.63893 -389.63893 0.009926716 0.0045770188 0.013191357 0.012011772 -389.63893 0 503600 -389.63893 -389.63893 0.0050224657 0.0021437805 0.006331763 0.0065918536 -389.63893 0 503700 -389.63893 -389.63893 4.2662599e-05 -1.3462135e-05 -2.2453792e-05 0.00016390372 -389.63893 0 503800 -389.63893 -389.63893 -7.4761892e-08 4.5255224e-08 1.679257e-07 -4.374666e-07 -389.63893 0 503857 -389.63893 -389.63893 3.6879882e-09 4.3597726e-09 3.3247598e-09 3.3794321e-09 -389.63893 0 Loop time of 0.61667 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 = -389.638035649 -389.638934795 -389.638934795 Force two-norm initial, final = 0.42043 1.27062e-11 Force max component initial, final = 0.306373 5.26164e-12 Final line search alpha, max atom move = 1 5.26164e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5237 | 0.5237 | 0.5237 | 0.0 | 84.92 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.77 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 2.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.13 Other | | 0.05657 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 503857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503857 -389.5697 -389.5697 110.50455 -220.43472 47.490456 504.4579 -389.5697 0 503900 -389.57219 -389.57219 -6.899673 -58.541753 9.9494939 27.89324 -389.57219 0 504000 -389.57233 -389.57233 3.7672763 3.046424 7.6917953 0.56360954 -389.57233 0 504100 -389.57233 -389.57233 -0.29965702 -0.98428481 -1.5096025 1.5949163 -389.57233 0 504200 -389.57233 -389.57233 -0.16835343 -0.78700726 0.73490683 -0.45295987 -389.57233 0 504300 -389.57233 -389.57233 -0.086005061 -0.050946427 -0.37058315 0.16351439 -389.57233 0 504400 -389.57233 -389.57233 0.0086242348 0.011529347 0.0076531828 0.0066901742 -389.57233 0 504500 -389.57233 -389.57233 0.00055585788 -0.0026947608 0.0070468088 -0.0026844744 -389.57233 0 504556 -389.57233 -389.57233 0.0015087961 0.0013696412 0.0010996736 0.0020570735 -389.57233 0 Loop time of 0.544555 on 1 procs for 699 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.569701729 -389.572330101 -389.572330101 Force two-norm initial, final = 0.697134 3.75774e-06 Force max component initial, final = 0.608715 2.48196e-06 Final line search alpha, max atom move = 1 2.48196e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45411 | 0.45411 | 0.45411 | 0.0 | 83.39 Neigh | 0.02225 | 0.02225 | 0.02225 | 0.0 | 4.09 Comm | 0.016832 | 0.016832 | 0.016832 | 0.0 | 3.09 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.13 Other | | 0.05051 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504556 -389.49189 -389.49189 193.56322 -179.31964 64.248782 695.76053 -389.49189 0 504600 -389.496 -389.496 23.093144 267.87768 -119.52484 -79.073408 -389.496 0 504700 -389.49626 -389.49626 -0.27958089 -0.0037181926 -2.2237207 1.3886962 -389.49626 0 504800 -389.49626 -389.49626 0.032607599 -0.28036314 0.06421333 0.31397261 -389.49626 0 504900 -389.49626 -389.49626 -0.52638945 -0.76093469 -0.59924389 -0.21898975 -389.49626 0 505000 -389.49626 -389.49626 -0.02314181 -0.023407127 -0.015998616 -0.030019686 -389.49626 0 505100 -389.49626 -389.49626 0.00014747554 -6.4692473e-05 2.6029228e-05 0.00048108986 -389.49626 0 505200 -389.49626 -389.49626 -5.8440289e-06 7.1052061e-05 -6.1383666e-05 -2.7200481e-05 -389.49626 0 505255 -389.49626 -389.49626 -3.7920645e-07 4.6767307e-08 6.4485701e-07 -1.8292437e-06 -389.49626 0 Loop time of 0.533501 on 1 procs for 699 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 = -389.491889812 -389.496257231 -389.496257231 Force two-norm initial, final = 0.906943 3.25396e-09 Force max component initial, final = 0.839725 2.20757e-09 Final line search alpha, max atom move = 1 2.20757e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44228 | 0.44228 | 0.44228 | 0.0 | 82.90 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 4.78 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 3.09 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.13 Other | | 0.04842 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 505255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505255 -389.41635 -389.41635 250.25336 -111.83711 78.649493 783.94768 -389.41635 0 505300 -389.42131 -389.42131 4.8111098 7.1080987 8.2020433 -0.87681264 -389.42131 0 505400 -389.42158 -389.42158 4.4364308 2.3036866 -1.731367 12.736973 -389.42158 0 505500 -389.42158 -389.42158 0.58970001 0.63609254 0.6552706 0.47773688 -389.42158 0 505600 -389.42158 -389.42158 0.3861803 0.13049848 0.40746358 0.62057883 -389.42158 0 505700 -389.42158 -389.42158 -0.068909297 -0.1130617 -0.047391905 -0.046274289 -389.42158 0 505800 -389.42158 -389.42158 -0.0020942741 -0.0028787591 -0.0039783686 0.00057430539 -389.42158 0 505900 -389.42158 -389.42158 -4.0195599e-06 -6.9422327e-06 -6.6568462e-06 1.5403992e-06 -389.42158 0 506000 -389.42158 -389.42158 -5.9293586e-08 -4.5111781e-08 1.0867557e-07 -2.4144454e-07 -389.42158 0 506048 -389.42158 -389.42158 -2.4900878e-08 -8.3817655e-08 7.4290291e-08 -6.5175268e-08 -389.42158 0 Loop time of 0.613668 on 1 procs for 793 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 = -389.416349995 -389.421584239 -389.421584239 Force two-norm initial, final = 0.998302 1.59909e-10 Force max component initial, final = 0.946479 1.01247e-10 Final line search alpha, max atom move = 1 1.01247e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4928 | 0.4928 | 0.4928 | 0.0 | 80.30 Neigh | 0.045388 | 0.045388 | 0.045388 | 0.0 | 7.40 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 3.24 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.12 Other | | 0.05473 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 125 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506048 -389.35103 -389.35103 271.90011 -44.588932 83.793841 776.49541 -389.35103 0 506100 -389.35578 -389.35578 -17.191007 -16.8849 -9.7370764 -24.951045 -389.35578 0 506200 -389.35607 -389.35607 -4.3572075 -6.1000243 0.1188449 -7.090443 -389.35607 0 506300 -389.35609 -389.35609 0.24869088 -2.1878518 -0.9336788 3.8676033 -389.35609 0 506400 -389.35609 -389.35609 -0.074623212 -0.17891865 -0.0088924547 -0.036058527 -389.35609 0 506500 -389.35609 -389.35609 -0.0012818007 -0.00025865294 0.00030378087 -0.00389053 -389.35609 0 506600 -389.35609 -389.35609 0.00065634028 0.0013796807 9.517964e-05 0.00049416048 -389.35609 0 506700 -389.35609 -389.35609 -6.6757974e-07 -1.2639164e-06 -3.1624617e-07 -4.2257664e-07 -389.35609 0 506800 -389.35609 -389.35609 2.2261884e-08 3.7895665e-08 2.7350051e-08 1.539934e-09 -389.35609 0 506887 -389.35609 -389.35609 5.0410571e-10 -3.4025025e-08 1.2813602e-08 2.272374e-08 -389.35609 0 Loop time of 0.64558 on 1 procs for 839 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 = -389.351032222 -389.356088314 -389.356088314 Force two-norm initial, final = 0.98001 5.24774e-11 Force max component initial, final = 0.937886 4.11175e-11 Final line search alpha, max atom move = 1 4.11175e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 80.32 Neigh | 0.048076 | 0.048076 | 0.048076 | 0.0 | 7.45 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.22 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.12 Other | | 0.05721 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506887 -389.29973 -389.29973 252.49829 -17.284813 71.811238 702.96846 -389.29973 0 506900 -389.30279 -389.30279 132.15763 -142.40404 254.65242 284.22451 -389.30279 0 507000 -389.3038 -389.3038 -7.6267246 -12.03908 -11.090589 0.24949446 -389.3038 0 507100 -389.30381 -389.30381 -0.31879743 1.6843823 -2.337411 -0.30336362 -389.30381 0 507200 -389.30381 -389.30381 0.35673275 2.7049079 -1.1517131 -0.48299649 -389.30381 0 507300 -389.30381 -389.30381 -0.045244904 0.20593337 -0.23335249 -0.10831559 -389.30381 0 507400 -389.30381 -389.30381 0.058395072 0.10746783 0.069601643 -0.0018842617 -389.30381 0 507491 -389.30381 -389.30381 0.077152728 0.059932995 0.055012003 0.11651319 -389.30381 0 Loop time of 0.484583 on 1 procs for 604 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 = -389.299725449 -389.303812268 -389.303812268 Force two-norm initial, final = 0.883956 0.000173832 Force max component initial, final = 0.849476 0.000140798 Final line search alpha, max atom move = 1 0.000140798 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38949 | 0.38949 | 0.38949 | 0.0 | 80.38 Neigh | 0.034617 | 0.034617 | 0.034617 | 0.0 | 7.14 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 3.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.11 Other | | 0.04401 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 507491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507491 -389.26217 -389.26217 194.65917 -39.764369 43.904314 579.83757 -389.26217 0 507500 -389.26412 -389.26412 -123.3565 -5.3669778 -220.70964 -143.99289 -389.26412 0 507600 -389.26489 -389.26489 -2.5604609 9.8563636 -12.613772 -4.9239746 -389.26489 0 507700 -389.2649 -389.2649 0.56404885 -0.13424945 0.98138882 0.84500718 -389.2649 0 507800 -389.2649 -389.2649 -0.048761892 -0.22193045 0.057703531 0.017941243 -389.2649 0 507900 -389.2649 -389.2649 0.0001074317 0.00011621211 0.00020874759 -2.6646104e-06 -389.2649 0 508000 -389.2649 -389.2649 5.1483118e-08 -9.8849539e-08 1.3710277e-07 1.1619612e-07 -389.2649 0 508100 -389.2649 -389.2649 -1.2573584e-08 -3.7554366e-08 -1.5919141e-08 1.5752753e-08 -389.2649 0 508108 -389.2649 -389.2649 -1.8882538e-08 -1.0450229e-08 -1.6334142e-08 -2.9863245e-08 -389.2649 0 Loop time of 0.49419 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262171869 -389.26490201 -389.26490201 Force two-norm initial, final = 0.727671 4.32195e-11 Force max component initial, final = 0.700993 3.61027e-11 Final line search alpha, max atom move = 1 3.61027e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39753 | 0.39753 | 0.39753 | 0.0 | 80.44 Neigh | 0.034466 | 0.034466 | 0.034466 | 0.0 | 6.97 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 3.26 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.04533 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508108 -389.23666 -389.23666 148.51022 -22.95878 21.197962 447.29147 -389.23666 0 508200 -389.23826 -389.23826 -0.021868247 24.021467 -15.034247 -9.0528247 -389.23826 0 508300 -389.23826 -389.23826 0.22551179 -0.0096702255 1.6403641 -0.95415848 -389.23826 0 508400 -389.23826 -389.23826 0.70205946 0.5695991 0.10718712 1.4293922 -389.23826 0 508500 -389.23826 -389.23826 -0.33208849 -0.31674788 -0.4507923 -0.22872528 -389.23826 0 508600 -389.23826 -389.23826 -0.00014234403 -0.00022294614 -0.00033552414 0.0001314382 -389.23826 0 508612 -389.23826 -389.23826 -0.00033395138 -0.0021336494 -0.00086516038 0.0019969557 -389.23826 0 Loop time of 0.434574 on 1 procs for 504 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236658246 -389.23826492 -389.23826492 Force two-norm initial, final = 0.559304 3.76828e-06 Force max component initial, final = 0.540942 2.58108e-06 Final line search alpha, max atom move = 1 2.58108e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3494 | 0.3494 | 0.3494 | 0.0 | 80.40 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 6.92 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.18 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.08 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.13 Other | | 0.04035 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 75 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 : 508612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508612 -389.22268 -389.22268 128.52439 55.640095 11.175907 318.75716 -389.22268 0 508700 -389.22349 -389.22349 -2.8520708 -4.7428092 -0.28508324 -3.52832 -389.22349 0 508800 -389.2235 -389.2235 -0.091424736 -0.027199129 0.0046032017 -0.25167828 -389.2235 0 508900 -389.2235 -389.2235 0.048414603 0.035155937 -0.075280332 0.1853682 -389.2235 0 509000 -389.2235 -389.2235 0.10616862 0.046631593 0.12021057 0.15166371 -389.2235 0 509100 -389.2235 -389.2235 0.0040959414 -0.036440083 0.025626655 0.023101252 -389.2235 0 509200 -389.2235 -389.2235 0.0079741976 0.0037030834 0.0093746553 0.010844854 -389.2235 0 509300 -389.2235 -389.2235 0.00013650992 0.00019449851 -0.0007849169 0.00099994816 -389.2235 0 509400 -389.2235 -389.2235 6.8222844e-09 -3.130956e-08 5.7068985e-08 -5.2925718e-09 -389.2235 0 509500 -389.2235 -389.2235 2.7647407e-08 1.1406214e-07 -5.0370773e-08 1.9250848e-08 -389.2235 0 509509 -389.2235 -389.2235 -1.2854569e-08 -9.1754441e-09 -2.4777897e-08 -4.6103668e-09 -389.2235 0 Loop time of 0.662374 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222678206 -389.223498605 -389.223498605 Force two-norm initial, final = 0.40358 3.72701e-11 Force max component initial, final = 0.3856 2.99807e-11 Final line search alpha, max atom move = 1 2.99807e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55968 | 0.55968 | 0.55968 | 0.0 | 84.50 Neigh | 0.019927 | 0.019927 | 0.019927 | 0.0 | 3.01 Comm | 0.020034 | 0.020034 | 0.020034 | 0.0 | 3.02 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.13 Other | | 0.06171 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 509509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509509 -389.21848 -389.21848 84.702808 79.192491 2.6645832 172.25135 -389.21848 0 509600 -389.21872 -389.21872 0.17706613 0.46248282 1.2285142 -1.1597987 -389.21872 0 509700 -389.21873 -389.21873 -0.34897726 -0.62012711 0.24098333 -0.66778801 -389.21873 0 509800 -389.21873 -389.21873 -0.0082515831 -0.045317158 0.51408923 -0.49352682 -389.21873 0 509900 -389.21873 -389.21873 -0.014103439 0.0693727 0.015482761 -0.12716578 -389.21873 0 510000 -389.21873 -389.21873 -0.0030327466 -0.0033396548 -0.0036009717 -0.0021576132 -389.21873 0 510100 -389.21873 -389.21873 -1.5065676e-06 -4.7250333e-07 -7.25862e-08 -3.9746132e-06 -389.21873 0 510200 -389.21873 -389.21873 -4.6546059e-08 2.9108879e-08 -1.5262707e-07 -1.6119989e-08 -389.21873 0 510202 -389.21873 -389.21873 -4.7386617e-08 -1.1063691e-07 3.5902834e-08 -6.7425772e-08 -389.21873 0 Loop time of 0.520876 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21847988 -389.21872566 -389.21872566 Force two-norm initial, final = 0.2355 1.94076e-10 Force max component initial, final = 0.208416 1.33876e-10 Final line search alpha, max atom move = 1 1.33876e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44007 | 0.44007 | 0.44007 | 0.0 | 84.49 Neigh | 0.015149 | 0.015149 | 0.015149 | 0.0 | 2.91 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.01 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.04918 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 510202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510202 -389.22068 -389.22068 6.5980652 16.093463 -9.6495838 13.350316 -389.22068 0 510300 -389.22068 -389.22068 0.011438712 0.14092129 -0.038880544 -0.067724611 -389.22068 0 510400 -389.22068 -389.22068 -0.0010569576 -0.0082597556 0.0073634693 -0.0022745865 -389.22068 0 510500 -389.22068 -389.22068 -0.00028661202 -0.00013823963 -0.00052944531 -0.00019215112 -389.22068 0 510532 -389.22068 -389.22068 -0.00010140008 -0.00014628853 -0.00010470291 -5.3208804e-05 -389.22068 0 Loop time of 0.253003 on 1 procs for 330 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220677657 -389.220679249 -389.220679249 Force two-norm initial, final = 0.0281628 2.27849e-07 Force max component initial, final = 0.0194748 1.77025e-07 Final line search alpha, max atom move = 1 1.77025e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21888 | 0.21888 | 0.21888 | 0.0 | 86.51 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.38 Comm | 0.0075271 | 0.0075271 | 0.0075271 | 0.0 | 2.98 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.12 Other | | 0.02524 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510532 -389.22873 -389.22873 -68.600099 -51.155814 -20.60338 -134.0411 -389.22873 0 510600 -389.22889 -389.22889 1.544567 2.0334005 0.89097694 1.7093234 -389.22889 0 510700 -389.2289 -389.2289 0.103714 -0.038365749 0.41407211 -0.064564373 -389.2289 0 510800 -389.2289 -389.2289 0.046927709 0.041127321 -0.036692391 0.1363482 -389.2289 0 510900 -389.2289 -389.2289 -0.00010020727 0.001778443 0.0023016166 -0.0043806814 -389.2289 0 511000 -389.2289 -389.2289 1.8748924e-07 8.3875994e-06 -1.3375126e-05 5.5499946e-06 -389.2289 0 511009 -389.2289 -389.2289 -1.4242877e-07 7.9329231e-07 6.0159089e-07 -1.8221695e-06 -389.2289 0 Loop time of 0.346566 on 1 procs for 477 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 = -389.228732768 -389.228896021 -389.228896021 Force two-norm initial, final = 0.180666 3.10896e-09 Force max component initial, final = 0.162206 2.20498e-09 Final line search alpha, max atom move = 1 2.20498e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29465 | 0.29465 | 0.29465 | 0.0 | 85.02 Neigh | 0.0082006 | 0.0082006 | 0.0082006 | 0.0 | 2.37 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 3.03 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.13 Other | | 0.03268 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 511009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511009 -389.24562 -389.24562 -105.46108 -42.390273 -24.538159 -249.45479 -389.24562 0 511100 -389.24621 -389.24621 -1.4270991 2.6775815 -0.53295852 -6.4259203 -389.24621 0 511200 -389.24621 -389.24621 0.59472965 1.0249685 0.94865967 -0.18943921 -389.24621 0 511300 -389.24621 -389.24621 1.4822488 1.2322007 1.2868584 1.9276873 -389.24621 0 511400 -389.24621 -389.24621 -0.0097154056 0.16011409 -0.64949234 0.46023204 -389.24621 0 511500 -389.24621 -389.24621 0.00087162466 0.0036258609 0.0013813397 -0.0023923266 -389.24621 0 511600 -389.24621 -389.24621 0.0056679341 0.0045449937 0.0079008418 0.0045579668 -389.24621 0 511700 -389.24621 -389.24621 5.9655412e-06 5.0199365e-06 -1.0613486e-06 1.3938036e-05 -389.24621 0 511755 -389.24621 -389.24621 3.5326821e-08 6.4215603e-08 2.0031259e-07 -1.5854773e-07 -389.24621 0 Loop time of 0.554621 on 1 procs for 746 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 = -389.245621437 -389.246214517 -389.246214517 Force two-norm initial, final = 0.318629 6.27186e-09 Force max component initial, final = 0.301838 1.30327e-09 Final line search alpha, max atom move = 1 1.30327e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45462 | 0.45462 | 0.45462 | 0.0 | 81.97 Neigh | 0.031129 | 0.031129 | 0.031129 | 0.0 | 5.61 Comm | 0.01759 | 0.01759 | 0.01759 | 0.0 | 3.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05047 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 511755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511755 -389.27315 -389.27315 -100.8441 38.053705 -25.671112 -314.91489 -389.27315 0 511800 -389.27414 -389.27414 5.892729 14.182623 4.3096377 -0.81407393 -389.27414 0 511900 -389.27419 -389.27419 1.1911095 -2.5939946 1.0208149 5.1465082 -389.27419 0 512000 -389.27419 -389.27419 0.31777852 -0.68266728 0.26428057 1.3717223 -389.27419 0 512100 -389.27419 -389.27419 0.010604186 -0.21799455 -0.15159966 0.40140677 -389.27419 0 512200 -389.27419 -389.27419 0.010974249 0.027488722 0.029965985 -0.024531959 -389.27419 0 512300 -389.27419 -389.27419 0.00099738829 0.00097670259 0.00081351124 0.0012019511 -389.27419 0 512400 -389.27419 -389.27419 3.7488254e-07 -5.5487782e-07 9.5066791e-07 7.2885755e-07 -389.27419 0 512500 -389.27419 -389.27419 5.244823e-08 6.3310738e-08 7.4031233e-08 2.0002719e-08 -389.27419 0 512532 -389.27419 -389.27419 6.1610893e-09 8.2986019e-09 -4.6542639e-11 1.0231209e-08 -389.27419 0 Loop time of 0.599362 on 1 procs for 777 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 = -389.273146105 -389.274192649 -389.274192649 Force two-norm initial, final = 0.401391 4.49246e-11 Force max component initial, final = 0.380977 1.23776e-11 Final line search alpha, max atom move = 1 1.23776e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49522 | 0.49522 | 0.49522 | 0.0 | 82.62 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 4.51 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05725 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 512532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512532 -389.31036 -389.31036 -104.83471 81.170882 -35.501422 -360.17361 -389.31036 0 512600 -389.3119 -389.3119 5.410837 -32.218836 36.715468 11.735879 -389.3119 0 512700 -389.31193 -389.31193 -1.5492411 -2.1148986 -1.220436 -1.3123887 -389.31193 0 512800 -389.31193 -389.31193 0.27366425 1.5280843 -0.40137735 -0.30571422 -389.31193 0 512900 -389.31193 -389.31193 -1.8909976 -1.1337763 -2.3773487 -2.1618679 -389.31193 0 513000 -389.31193 -389.31193 0.077394223 0.072600308 0.050022865 0.1095595 -389.31193 0 513100 -389.31193 -389.31193 -0.0059260356 0.0049457353 -0.021954682 -0.00076915967 -389.31193 0 513200 -389.31193 -389.31193 -0.0011401723 -0.0013556109 0.00065496564 -0.0027198716 -389.31193 0 513300 -389.31193 -389.31193 -6.0232219e-06 -4.373986e-06 -8.6963636e-06 -4.9993162e-06 -389.31193 0 513335 -389.31193 -389.31193 -4.3725648e-06 -3.3263825e-05 2.4846488e-05 -4.7003577e-06 -389.31193 0 Loop time of 0.578594 on 1 procs for 803 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 = -389.310363727 -389.311929267 -389.311929267 Force two-norm initial, final = 0.470807 5.06977e-08 Force max component initial, final = 0.435645 4.02236e-08 Final line search alpha, max atom move = 1 4.02236e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48331 | 0.48331 | 0.48331 | 0.0 | 83.53 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 3.91 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 3.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.05366 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 513335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513335 -389.35655 -389.35655 -135.56518 61.825365 -54.929052 -413.59185 -389.35655 0 513400 -389.35878 -389.35878 -57.8331 -32.081407 -108.27627 -33.14162 -389.35878 0 513500 -389.35882 -389.35882 -2.9986255 -0.22746999 -3.3855649 -5.3828416 -389.35882 0 513600 -389.35882 -389.35882 -0.030467691 0.079950359 -0.034326971 -0.13702646 -389.35882 0 513700 -389.35882 -389.35882 -0.0001378995 0.00044186724 -0.001000328 0.00014476228 -389.35882 0 513800 -389.35882 -389.35882 -9.9143629e-06 -1.64981e-05 -3.2670616e-06 -9.9779269e-06 -389.35882 0 513900 -389.35882 -389.35882 -4.3629529e-07 -8.8880164e-08 -1.8885383e-06 6.6853263e-07 -389.35882 0 513952 -389.35882 -389.35882 -8.5702942e-09 -7.4062663e-09 -1.2110008e-08 -6.1946083e-09 -389.35882 0 Loop time of 0.466241 on 1 procs for 617 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 = -389.356552552 -389.358820288 -389.358820288 Force two-norm initial, final = 0.538742 2.73348e-11 Force max component initial, final = 0.500148 1.46409e-11 Final line search alpha, max atom move = 1 1.46409e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38707 | 0.38707 | 0.38707 | 0.0 | 83.02 Neigh | 0.020335 | 0.020335 | 0.020335 | 0.0 | 4.36 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 3.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.13 Other | | 0.04344 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 47 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 : 513952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513952 -389.4116 -389.4116 -166.79878 50.479235 -67.316569 -483.559 -389.4116 0 514000 -389.41455 -389.41455 -33.720623 -30.628755 -48.299465 -22.233648 -389.41455 0 514100 -389.41469 -389.41469 -6.5168581 -9.0929159 -4.6046487 -5.8530097 -389.41469 0 514200 -389.41469 -389.41469 -0.4046298 -1.0693261 -0.41270882 0.26814551 -389.41469 0 514300 -389.41469 -389.41469 -0.1543361 1.2355079 -1.1489799 -0.54953638 -389.41469 0 514400 -389.41469 -389.41469 -0.0052168808 -0.0057563823 -0.011970226 0.0020759658 -389.41469 0 514500 -389.41469 -389.41469 -0.0056943017 -0.0062419972 -0.0058273713 -0.0050135366 -389.41469 0 514600 -389.41469 -389.41469 0.00071206569 -9.5331817e-05 -2.5087991e-05 0.0022566169 -389.41469 0 514648 -389.41469 -389.41469 3.4816506e-06 -9.72137e-05 1.437631e-05 9.3282341e-05 -389.41469 0 Loop time of 0.51162 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411604177 -389.414693149 -389.414693149 Force two-norm initial, final = 0.62565 3.29913e-07 Force max component initial, final = 0.584599 1.17483e-07 Final line search alpha, max atom move = 1 1.17483e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4278 | 0.4278 | 0.4278 | 0.0 | 83.62 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 3.79 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 3.09 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.14 Other | | 0.04776 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 514648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514648 -389.47418 -389.47418 -185.91443 74.291295 -65.006625 -567.02796 -389.47418 0 514700 -389.4778 -389.4778 -3.6042643 -37.986261 -9.316038 36.489507 -389.4778 0 514800 -389.47805 -389.47805 -3.4796545 -6.5485116 -10.559451 6.6689996 -389.47805 0 514900 -389.47806 -389.47806 0.52662737 -3.3303111 2.4238592 2.486334 -389.47806 0 515000 -389.47806 -389.47806 -0.040340169 -0.021928009 -0.019441213 -0.079651285 -389.47806 0 515100 -389.47806 -389.47806 -0.021229299 -0.022474381 -0.0060983256 -0.035115189 -389.47806 0 515200 -389.47806 -389.47806 -2.1766269e-05 -4.4573182e-05 -8.5173255e-06 -1.22083e-05 -389.47806 0 515300 -389.47806 -389.47806 -2.1630245e-05 -1.1510218e-05 -3.1212697e-05 -2.216782e-05 -389.47806 0 515400 -389.47806 -389.47806 -5.0428337e-06 -3.8088856e-06 -4.0467962e-06 -7.2728193e-06 -389.47806 0 515457 -389.47806 -389.47806 1.6118114e-08 1.2346801e-08 1.7309821e-08 1.869772e-08 -389.47806 0 Loop time of 0.621066 on 1 procs for 809 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 = -389.474179233 -389.478058821 -389.478058821 Force two-norm initial, final = 0.727282 3.81471e-11 Force max component initial, final = 0.685279 2.25975e-11 Final line search alpha, max atom move = 1 2.25975e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49796 | 0.49796 | 0.49796 | 0.0 | 80.18 Neigh | 0.046805 | 0.046805 | 0.046805 | 0.0 | 7.54 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 3.29 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.05496 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 132 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 : 515457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515457 -389.54096 -389.54096 -185.44965 109.52593 -52.937952 -612.93692 -389.54096 0 515500 -389.54475 -389.54475 -27.168963 -81.657929 13.415503 -13.264461 -389.54475 0 515600 -389.54507 -389.54507 4.3816626 1.7268264 3.1909421 8.2272193 -389.54507 0 515700 -389.54508 -389.54508 -1.67193 -2.8077261 -1.424595 -0.78346881 -389.54508 0 515800 -389.54508 -389.54508 -1.117998 -1.7821977 0.8169895 -2.3887856 -389.54508 0 515900 -389.54508 -389.54508 -0.061825809 0.070407036 -0.53658937 0.2807049 -389.54508 0 516000 -389.54508 -389.54508 0.033275056 0.0279596 0.064998697 0.0068668715 -389.54508 0 516100 -389.54508 -389.54508 0.0012964767 0.0012088955 0.0021274328 0.00055310187 -389.54508 0 516200 -389.54508 -389.54508 6.2148206e-08 1.4697725e-06 -1.2031375e-06 -8.0190435e-08 -389.54508 0 516300 -389.54508 -389.54508 -3.0373866e-09 7.5708023e-09 -9.7174584e-09 -6.9655035e-09 -389.54508 0 516324 -389.54508 -389.54508 7.2760525e-09 3.762008e-08 -7.3419903e-09 -8.4499319e-09 -389.54508 0 Loop time of 0.67361 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540962405 -389.545078385 -389.545078385 Force two-norm initial, final = 0.783975 4.76053e-11 Force max component initial, final = 0.740472 4.54251e-11 Final line search alpha, max atom move = 1 4.54251e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54858 | 0.54858 | 0.54858 | 0.0 | 81.44 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 5.91 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.23 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.12 Other | | 0.06243 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 516324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516324 -389.60518 -389.60518 -152.3146 136.97524 -37.151202 -556.76785 -389.60518 0 516400 -389.60826 -389.60826 6.8188705 17.942506 6.3831238 -3.8690181 -389.60826 0 516500 -389.60836 -389.60836 0.26513919 0.92266978 -0.36710421 0.239852 -389.60836 0 516600 -389.60837 -389.60837 0.39031456 0.44205002 0.31260095 0.41629271 -389.60837 0 516700 -389.60837 -389.60837 -0.33201296 -0.23038986 -0.72076094 -0.044888089 -389.60837 0 516800 -389.60837 -389.60837 -0.0056508743 -0.025135886 0.00075582796 0.0074274349 -389.60837 0 516900 -389.60837 -389.60837 -0.016138891 -0.068491742 -0.0099937325 0.0300688 -389.60837 0 517000 -389.60837 -389.60837 -0.071601978 -0.096638271 -0.1082747 -0.0098929617 -389.60837 0 517100 -389.60837 -389.60837 -8.736881e-05 -8.6748528e-05 -0.00041503237 0.00023967447 -389.60837 0 517200 -389.60837 -389.60837 -1.0656906e-05 -4.2126459e-06 -1.1977505e-05 -1.5780566e-05 -389.60837 0 517300 -389.60837 -389.60837 3.0433016e-09 -1.4846733e-11 2.9541246e-08 -2.0396495e-08 -389.60837 0 517382 -389.60837 -389.60837 6.2498228e-09 1.5548951e-08 3.9913687e-09 -7.9085152e-10 -389.60837 0 Loop time of 0.779129 on 1 procs for 1058 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605182964 -389.608365508 -389.608365508 Force two-norm initial, final = 0.718598 1.95373e-11 Force max component initial, final = 0.67235 1.87684e-11 Final line search alpha, max atom move = 1 1.87684e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64814 | 0.64814 | 0.64814 | 0.0 | 83.19 Neigh | 0.032909 | 0.032909 | 0.032909 | 0.0 | 4.22 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.13 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.13 Other | | 0.07253 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 517382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517382 -389.65602 -389.65602 -97.126468 135.06818 -26.250511 -400.19707 -389.65602 0 517400 -389.65733 -389.65733 -6.470991 -17.256171 0.30094759 -2.4577495 -389.65733 0 517500 -389.65757 -389.65757 0.49812431 0.52951915 2.0013989 -1.0365451 -389.65757 0 517600 -389.65758 -389.65758 0.112653 0.21330323 -0.27403095 0.39868673 -389.65758 0 517700 -389.65758 -389.65758 0.045080264 -0.050992682 0.035288466 0.15094501 -389.65758 0 517800 -389.65758 -389.65758 0.01432548 0.077682631 0.036272359 -0.070978552 -389.65758 0 517900 -389.65758 -389.65758 -1.1445353e-05 -6.1136744e-05 -0.00013254732 0.00015934801 -389.65758 0 518000 -389.65758 -389.65758 -0.00025088226 -0.00017561751 0.00020529659 -0.00078232587 -389.65758 0 518100 -389.65758 -389.65758 -4.0033824e-06 -4.6564408e-06 -4.6726637e-06 -2.6810427e-06 -389.65758 0 518200 -389.65758 -389.65758 -9.6704844e-09 -1.3829902e-08 -7.2246926e-09 -7.9568581e-09 -389.65758 0 518219 -389.65758 -389.65758 6.9776614e-09 5.6651214e-09 7.1400966e-09 8.1277663e-09 -389.65758 0 Loop time of 0.625947 on 1 procs for 837 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 = -389.65602113 -389.657577506 -389.657577506 Force two-norm initial, final = 0.528054 1.77654e-11 Force max component initial, final = 0.483123 9.81282e-12 Final line search alpha, max atom move = 1 9.81282e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52212 | 0.52212 | 0.52212 | 0.0 | 83.41 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 3.88 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 3.09 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.13 Other | | 0.05921 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 518219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518219 -389.68216 -389.68216 -40.675158 93.117605 -20.568062 -194.57502 -389.68216 0 518300 -389.68244 -389.68244 -2.6484959 -14.804044 -2.8069865 9.6655433 -389.68244 0 518400 -389.68245 -389.68245 0.032435477 0.090562592 0.14442023 -0.13767639 -389.68245 0 518500 -389.68245 -389.68245 0.020797825 -0.12372881 0.33535407 -0.14923179 -389.68245 0 518600 -389.68245 -389.68245 0.086639652 0.17829292 0.078903067 0.0027229715 -389.68245 0 518700 -389.68245 -389.68245 -0.00061280539 -0.001262494 -0.00075919525 0.00018327312 -389.68245 0 518800 -389.68245 -389.68245 -6.6465872e-05 -0.00089387502 4.458214e-05 0.00064989527 -389.68245 0 518900 -389.68245 -389.68245 -0.00012197326 -0.00023191013 -7.7871443e-05 -5.6138218e-05 -389.68245 0 519000 -389.68245 -389.68245 1.9819391e-09 1.3647803e-08 -1.2287555e-08 4.5855702e-09 -389.68245 0 519100 -389.68245 -389.68245 -9.1971199e-12 5.1607169e-10 2.1278694e-09 -2.6715324e-09 -389.68245 0 519130 -389.68245 -389.68245 -7.0698734e-09 -9.7592002e-10 -8.9163385e-09 -1.1317362e-08 -389.68245 0 Loop time of 0.671824 on 1 procs for 911 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 = -389.682164789 -389.682453755 -389.682453755 Force two-norm initial, final = 0.267165 1.8585e-11 Force max component initial, final = 0.234848 1.36606e-11 Final line search alpha, max atom move = 1 1.36606e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55007 | 0.55007 | 0.55007 | 0.0 | 81.88 Neigh | 0.036491 | 0.036491 | 0.036491 | 0.0 | 5.43 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 3.23 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.12 Other | | 0.06257 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 102 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 : 519130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519130 -389.67572 -389.67572 10.755474 18.046831 -15.981273 30.200863 -389.67572 0 519200 -389.6758 -389.6758 -0.67996247 -0.76939384 -1.0481814 -0.22231211 -389.6758 0 519300 -389.6758 -389.6758 0.015822658 0.014724521 0.015967559 0.016775895 -389.6758 0 519400 -389.6758 -389.6758 0.00029084208 -0.00051301422 0.00060103634 0.00078450411 -389.6758 0 519500 -389.6758 -389.6758 1.6172053e-06 2.4521683e-06 6.3284707e-07 1.7666006e-06 -389.6758 0 519600 -389.6758 -389.6758 -6.1615928e-08 -1.4731822e-07 -4.43253e-08 6.7957364e-09 -389.6758 0 519641 -389.6758 -389.6758 1.0001248e-08 -1.0578139e-08 4.3361059e-09 3.6245778e-08 -389.6758 0 Loop time of 0.366485 on 1 procs for 511 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.675717479 -389.675800131 -389.675800131 Force two-norm initial, final = 0.0632225 6.87288e-11 Force max component initial, final = 0.0364491 4.37447e-11 Final line search alpha, max atom move = 1 4.37447e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31591 | 0.31591 | 0.31591 | 0.0 | 86.20 Neigh | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 0.68 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 3.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.13 Other | | 0.03627 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519641 -389.63485 -389.63485 70.09488 -59.024677 -4.0860506 273.39537 -389.63485 0 519700 -389.63597 -389.63597 13.372267 8.3429589 15.984945 15.788896 -389.63597 0 519800 -389.636 -389.636 -0.50161703 -0.93231631 0.2537065 -0.82624129 -389.636 0 519900 -389.636 -389.636 0.063370754 0.083432661 0.88408885 -0.77740925 -389.636 0 520000 -389.636 -389.636 0.001877058 -0.0076648667 0.012524174 0.00077186667 -389.636 0 520100 -389.636 -389.636 1.2255411e-05 2.6315587e-06 1.6614826e-05 1.7519846e-05 -389.636 0 520200 -389.636 -389.636 4.6162049e-07 5.1406944e-07 5.8559396e-07 2.8519807e-07 -389.636 0 520295 -389.636 -389.636 6.5212055e-09 -5.689566e-09 1.9997317e-08 5.2558652e-09 -389.636 0 Loop time of 0.505508 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634847467 -389.636002505 -389.636002505 Force two-norm initial, final = 0.366283 2.59833e-11 Force max component initial, final = 0.329965 2.41375e-11 Final line search alpha, max atom move = 1 2.41375e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41479 | 0.41479 | 0.41479 | 0.0 | 82.05 Neigh | 0.026677 | 0.026677 | 0.026677 | 0.0 | 5.28 Comm | 0.016212 | 0.016212 | 0.016212 | 0.0 | 3.21 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04708 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 520295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520295 -389.56527 -389.56527 149.10476 -101.01917 16.936392 531.39705 -389.56527 0 520300 -389.56748 -389.56748 -163.50414 -165.76874 -106.97787 -217.76581 -389.56748 0 520400 -389.56854 -389.56854 -3.8755054 9.0862276 -9.0134708 -11.699273 -389.56854 0 520500 -389.56855 -389.56855 -1.737551 -0.39098598 -4.8971522 0.075485251 -389.56855 0 520600 -389.56856 -389.56856 -0.82621999 0.98648009 -0.70505372 -2.7600863 -389.56856 0 520700 -389.56856 -389.56856 0.017425483 -0.28699726 0.52170148 -0.18242777 -389.56856 0 520800 -389.56856 -389.56856 -0.048758618 0.077992397 -0.12574085 -0.098527398 -389.56856 0 520900 -389.56856 -389.56856 -0.0042401513 -0.057264713 0.07678491 -0.03224065 -389.56856 0 521000 -389.56856 -389.56856 -0.0015158028 -0.0021434755 -0.0023924129 -1.1520001e-05 -389.56856 0 521100 -389.56856 -389.56856 -2.1904744e-05 3.6207676e-05 -0.00019750203 9.5580117e-05 -389.56856 0 521200 -389.56856 -389.56856 -1.4523656e-07 -3.7170262e-08 1.9455896e-07 -5.9309837e-07 -389.56856 0 521300 -389.56856 -389.56856 -2.6838403e-09 -3.5408771e-09 -7.4728426e-09 2.9621988e-09 -389.56856 0 521310 -389.56856 -389.56856 -3.0209264e-08 -2.2448724e-08 -5.0859345e-08 -1.7319724e-08 -389.56856 0 Loop time of 0.775484 on 1 procs for 1015 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5652709 -389.568557192 -389.568557192 Force two-norm initial, final = 0.692832 7.1472e-11 Force max component initial, final = 0.641426 6.14029e-11 Final line search alpha, max atom move = 1 6.14029e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6366 | 0.6366 | 0.6366 | 0.0 | 82.09 Neigh | 0.039897 | 0.039897 | 0.039897 | 0.0 | 5.14 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.20 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.12 Other | | 0.07296 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 521310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521310 -389.47919 -389.47919 230.24935 -100.5487 35.386744 755.90999 -389.47919 0 521400 -389.48477 -389.48477 -1.7809175 -12.843985 2.6396057 4.861627 -389.48477 0 521500 -389.48487 -389.48487 0.68827428 0.786101 4.2710069 -2.992285 -389.48487 0 521600 -389.48488 -389.48488 -0.1653389 0.55269929 0.025978195 -1.0746942 -389.48488 0 521700 -389.48488 -389.48488 0.019214379 0.17649102 -0.10456558 -0.014282303 -389.48488 0 521800 -389.48488 -389.48488 -0.00024934063 -0.00052112957 8.2239152e-05 -0.00030913148 -389.48488 0 521820 -389.48488 -389.48488 -5.7017909e-06 4.569766e-05 6.2510062e-05 -0.00012531309 -389.48488 0 Loop time of 0.390584 on 1 procs for 510 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 = -389.47919341 -389.484876793 -389.484876793 Force two-norm initial, final = 0.966968 4.80924e-07 Force max component initial, final = 0.91265 1.51285e-07 Final line search alpha, max atom move = 1 1.51285e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30973 | 0.30973 | 0.30973 | 0.0 | 79.30 Neigh | 0.032742 | 0.032742 | 0.032742 | 0.0 | 8.38 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 3.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.03468 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 521820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521820 -389.39078 -389.39078 283.38217 -75.899459 42.153727 883.89225 -389.39078 0 521900 -389.39783 -389.39783 -0.12390048 -3.7463445 -5.9987643 9.3734074 -389.39783 0 522000 -389.39794 -389.39794 6.9912198 12.454333 7.704201 0.81512588 -389.39794 0 522100 -389.39794 -389.39794 1.8424264 -0.85904831 3.0200453 3.3662822 -389.39794 0 522200 -389.39794 -389.39794 -0.073264232 -0.057571702 -0.21011234 0.04789135 -389.39794 0 522300 -389.39794 -389.39794 0.03396842 0.01117484 0.02376606 0.066964361 -389.39794 0 522400 -389.39794 -389.39794 0.0053369718 0.011494584 0.016135581 -0.011619249 -389.39794 0 522500 -389.39794 -389.39794 -0.0072787597 -0.007189803 -0.0059003526 -0.0087461237 -389.39794 0 522600 -389.39794 -389.39794 -1.1547643e-06 -8.1218837e-05 -0.00012085919 0.00019861373 -389.39794 0 522700 -389.39794 -389.39794 1.447889e-09 6.2413746e-08 5.6160304e-08 -1.1423038e-07 -389.39794 0 522797 -389.39794 -389.39794 8.3698581e-09 1.3571973e-08 4.7821228e-09 6.7554788e-09 -389.39794 0 Loop time of 0.75815 on 1 procs for 977 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 = -389.39077985 -389.397941234 -389.397941234 Force two-norm initial, final = 1.11868 2.02161e-11 Force max component initial, final = 1.06759 1.64024e-11 Final line search alpha, max atom move = 1 1.64024e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6217 | 0.6217 | 0.6217 | 0.0 | 82.00 Neigh | 0.040135 | 0.040135 | 0.040135 | 0.0 | 5.29 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 3.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.13 Other | | 0.07103 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 522797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522797 -389.36459 -389.36459 168.96882 58.067709 -9.6632867 458.50203 -389.36459 0 522800 -389.36477 -389.36477 205.76792 67.266171 101.7364 448.30118 -389.36477 0 522900 -389.36627 -389.36627 -8.4951461 -3.1742604 -8.4555105 -13.855667 -389.36627 0 523000 -389.36629 -389.36629 0.18855848 -0.22882249 0.53061888 0.26387905 -389.36629 0 523100 -389.36629 -389.36629 -0.004714043 -0.048607735 0.0092177988 0.025247808 -389.36629 0 523200 -389.36629 -389.36629 -0.0043828493 -0.0037630056 -0.0036389848 -0.0057465575 -389.36629 0 523300 -389.36629 -389.36629 -0.0002684467 -0.00042818596 -1.0012316e-05 -0.00036714181 -389.36629 0 523400 -389.36629 -389.36629 -1.826496e-06 -1.6563189e-05 -7.3845512e-06 1.8468252e-05 -389.36629 0 523500 -389.36629 -389.36629 -2.3454759e-06 -4.3552426e-06 -1.6997777e-06 -9.8140753e-07 -389.36629 0 523533 -389.36629 -389.36629 1.0656302e-07 1.2731094e-07 7.9628028e-09 1.8441531e-07 -389.36629 0 Loop time of 0.537479 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364588871 -389.366287744 -389.366287744 Force two-norm initial, final = 0.575859 5.49206e-10 Force max component initial, final = 0.55407 2.22853e-10 Final line search alpha, max atom move = 1 2.22853e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44902 | 0.44902 | 0.44902 | 0.0 | 83.54 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 3.76 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.05073 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 523533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523533 -389.27983 -389.27983 300.4305 -24.854372 34.018932 892.12694 -389.27983 0 523600 -389.28683 -389.28683 -2.7117945 1.9640692 -6.8264251 -3.2730276 -389.28683 0 523700 -389.28704 -389.28704 0.23882043 2.3277606 -2.1589793 0.54767998 -389.28704 0 523800 -389.28704 -389.28704 0.38557431 -0.07584528 0.61274412 0.6198241 -389.28704 0 523900 -389.28705 -389.28705 0.043218627 0.11028701 -0.30623026 0.32559913 -389.28705 0 524000 -389.28705 -389.28705 -0.19185909 -0.17433147 -0.4805815 0.079335705 -389.28705 0 524100 -389.28705 -389.28705 -0.00039747026 0.00035847631 -0.00018115736 -0.0013697297 -389.28705 0 524200 -389.28705 -389.28705 1.4531378e-06 6.6332234e-07 1.8776726e-06 1.8184183e-06 -389.28705 0 524300 -389.28705 -389.28705 2.3356608e-09 -1.1416108e-08 -4.7338043e-09 2.3156895e-08 -389.28705 0 524354 -389.28705 -389.28705 1.1254819e-08 -4.5941031e-09 -2.9614791e-09 4.1320038e-08 -389.28705 0 Loop time of 0.620337 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279828149 -389.287045202 -389.287045202 Force two-norm initial, final = 1.12409 5.21754e-11 Force max component initial, final = 1.07839 4.99465e-11 Final line search alpha, max atom move = 1 4.99465e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50565 | 0.50565 | 0.50565 | 0.0 | 81.51 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 5.82 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 3.23 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.12 Other | | 0.05766 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 524354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524354 -389.2134 -389.2134 242.15641 -54.041254 3.4877451 777.02275 -389.2134 0 524400 -389.21838 -389.21838 10.27052 8.7739283 13.819582 8.2180489 -389.21838 0 524500 -389.21883 -389.21883 7.2919059 -9.0605406 23.018473 7.9177859 -389.21883 0 524600 -389.21885 -389.21885 -0.30505498 0.24473093 -0.87730254 -0.28259332 -389.21885 0 524700 -389.21885 -389.21885 -0.29605905 -0.54341427 -0.40292639 0.058163509 -389.21885 0 524800 -389.21885 -389.21885 -0.050439131 0.13254876 0.090590792 -0.37445694 -389.21885 0 524900 -389.21885 -389.21885 0.12211732 0.011027728 0.34292939 0.012394825 -389.21885 0 525000 -389.21885 -389.21885 -0.012691237 -0.11440049 0.10625415 -0.029927377 -389.21885 0 525100 -389.21885 -389.21885 -0.00034696781 0.0002292349 -0.00021688957 -0.0010532488 -389.21885 0 525200 -389.21885 -389.21885 -0.0005804917 -0.00020830833 -0.00039535848 -0.0011378083 -389.21885 0 525300 -389.21885 -389.21885 -7.1353548e-08 -2.6910925e-07 1.6986068e-08 3.8062542e-08 -389.21885 0 525400 -389.21885 -389.21885 1.3015668e-08 -4.4104766e-08 4.9956431e-08 3.319534e-08 -389.21885 0 525494 -389.21885 -389.21885 5.5434493e-09 1.364038e-08 8.5119413e-09 -5.5219737e-09 -389.21885 0 Loop time of 0.806604 on 1 procs for 1140 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 = -389.213395226 -389.218847173 -389.218847173 Force two-norm initial, final = 0.980616 2.10395e-11 Force max component initial, final = 0.939763 1.65051e-11 Final line search alpha, max atom move = 1 1.65051e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66628 | 0.66628 | 0.66628 | 0.0 | 82.60 Neigh | 0.039094 | 0.039094 | 0.039094 | 0.0 | 4.85 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 3.14 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.12 Other | | 0.07474 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 525494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525494 -389.15758 -389.15758 155.9355 -118.06648 -35.508113 621.38109 -389.15758 0 525500 -389.15983 -389.15983 13.305697 33.394789 28.052941 -21.53064 -389.15983 0 525600 -389.16111 -389.16111 -3.6158208 0.0291959 -4.9032574 -5.9734008 -389.16111 0 525700 -389.16113 -389.16113 2.0853866 1.8891837 2.063488 2.3034881 -389.16113 0 525800 -389.16113 -389.16113 0.51836285 0.43127236 0.78516245 0.33865375 -389.16113 0 525900 -389.16113 -389.16113 -0.0073105795 -0.0031450886 -0.017857705 -0.00092894518 -389.16113 0 526000 -389.16113 -389.16113 -8.9837473e-06 -4.6442763e-05 9.733949e-06 9.7575724e-06 -389.16113 0 526100 -389.16113 -389.16113 -1.4870551e-06 -2.4160716e-06 -3.6280913e-07 -1.6822845e-06 -389.16113 0 526200 -389.16113 -389.16113 5.6813231e-08 6.143005e-08 5.6285824e-08 5.272382e-08 -389.16113 0 526300 -389.16113 -389.16113 1.9694051e-09 5.2354745e-09 -3.8691967e-09 4.5419374e-09 -389.16113 0 526362 -389.16113 -389.16113 -2.4638329e-09 -1.8535242e-09 2.8890084e-09 -8.4269829e-09 -389.16113 0 Loop time of 0.665787 on 1 procs for 868 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157583346 -389.161128682 -389.161128682 Force two-norm initial, final = 0.797986 1.22715e-11 Force max component initial, final = 0.751856 1.01958e-11 Final line search alpha, max atom move = 1 1.01958e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 81.79 Neigh | 0.034845 | 0.034845 | 0.034845 | 0.0 | 5.23 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.31 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.06335 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 526362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526362 -389.11067 -389.11067 100.02454 -125.63288 -55.524066 481.23057 -389.11067 0 526400 -389.11267 -389.11267 -52.863839 -58.314303 -99.42149 -0.85572279 -389.11267 0 526500 -389.11289 -389.11289 17.998102 3.7640871 27.850243 22.379977 -389.11289 0 526600 -389.1129 -389.1129 -1.3102858 -0.442563 -2.0885362 -1.3997581 -389.1129 0 526700 -389.1129 -389.1129 0.68551703 1.1768721 -0.84747547 1.7271544 -389.1129 0 526800 -389.1129 -389.1129 0.00022495324 -0.0014835059 -0.0022846732 0.0044430388 -389.1129 0 526900 -389.1129 -389.1129 0.0001337468 -8.1543388e-05 1.7568952e-05 0.00046521485 -389.1129 0 526925 -389.1129 -389.1129 0.0018084637 0.001579889 -0.00093853961 0.0047840418 -389.1129 0 Loop time of 0.460867 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 = -389.110674919 -389.11289705 -389.11289705 Force two-norm initial, final = 0.631262 6.23634e-06 Force max component initial, final = 0.582457 5.78998e-06 Final line search alpha, max atom move = 1 5.78998e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36446 | 0.36446 | 0.36446 | 0.0 | 79.08 Neigh | 0.037284 | 0.037284 | 0.037284 | 0.0 | 8.09 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 3.36 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04296 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 100 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 : 526925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526925 -389.07394 -389.07394 92.224137 -45.227494 -51.441453 373.34136 -389.07394 0 527000 -389.07535 -389.07535 -9.1738435 -6.4879347 -20.069395 -0.96420043 -389.07535 0 527100 -389.07536 -389.07536 -0.75105006 1.4818741 -0.39758394 -3.3374404 -389.07536 0 527200 -389.07536 -389.07536 0.5414272 1.5758921 -0.84588524 0.89427473 -389.07536 0 527300 -389.07536 -389.07536 0.21796906 -0.43390656 -1.1855968 2.2734105 -389.07536 0 527400 -389.07536 -389.07536 0.0026234461 -0.0024480079 0.0052598459 0.0050585001 -389.07536 0 527500 -389.07536 -389.07536 0.00079524296 -0.0021493933 0.0019013389 0.0026337832 -389.07536 0 527600 -389.07536 -389.07536 2.3859557e-05 -1.9725036e-05 3.1560419e-05 5.974329e-05 -389.07536 0 527700 -389.07536 -389.07536 5.3572078e-08 -3.9593698e-07 3.7014319e-07 1.8651003e-07 -389.07536 0 527788 -389.07536 -389.07536 -1.0693216e-08 -3.9682603e-08 -6.7329806e-09 1.4335936e-08 -389.07536 0 Loop time of 0.609653 on 1 procs for 863 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 = -389.073938712 -389.07535921 -389.07535921 Force two-norm initial, final = 0.48129 5.2789e-11 Force max component initial, final = 0.451973 4.80496e-11 Final line search alpha, max atom move = 1 4.80496e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 83.52 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 3.73 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 3.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.13 Other | | 0.05716 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 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 : 527788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527788 -389.04976 -389.04976 97.61059 57.502295 -40.77516 276.10464 -389.04976 0 527800 -389.05043 -389.05043 -6.3964204 -16.932117 -19.168624 16.911479 -389.05043 0 527900 -389.05059 -389.05059 -0.20571354 -0.39236218 -0.3728893 0.14811084 -389.05059 0 528000 -389.0506 -389.0506 -0.15545931 -0.47416596 0.95960345 -0.95181543 -389.0506 0 528100 -389.0506 -389.0506 0.4661893 0.48486673 0.051971564 0.86172962 -389.0506 0 528200 -389.0506 -389.0506 0.10904259 0.0010502778 -0.051965886 0.37804339 -389.0506 0 528300 -389.0506 -389.0506 0.023704045 0.014641985 0.011076125 0.045394025 -389.0506 0 528331 -389.0506 -389.0506 -0.0097330701 -0.0080936417 -0.028823458 0.0077178894 -389.0506 0 Loop time of 0.404131 on 1 procs for 543 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049761795 -389.050597451 -389.050597451 Force two-norm initial, final = 0.362078 4.5338e-05 Force max component initial, final = 0.334321 3.49083e-05 Final line search alpha, max atom move = 1 3.49083e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3325 | 0.3325 | 0.3325 | 0.0 | 82.28 Neigh | 0.020274 | 0.020274 | 0.020274 | 0.0 | 5.02 Comm | 0.012946 | 0.012946 | 0.012946 | 0.0 | 3.20 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.13 Other | | 0.03778 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 528331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528331 -389.03791 -389.03791 77.010444 95.789756 -32.469069 167.71065 -389.03791 0 528400 -389.03824 -389.03824 -2.5667625 -4.7740762 -3.498675 0.57246363 -389.03824 0 528500 -389.03825 -389.03825 0.078138611 0.03651086 0.091715526 0.10618945 -389.03825 0 528600 -389.03825 -389.03825 -0.036745597 0.098747515 -0.097110109 -0.1118742 -389.03825 0 528700 -389.03825 -389.03825 -0.0014046404 -0.00067555942 -0.0022107903 -0.0013275715 -389.03825 0 528800 -389.03825 -389.03825 -2.384088e-07 -6.3342932e-08 -4.3534666e-07 -2.1653679e-07 -389.03825 0 528856 -389.03825 -389.03825 -6.0498414e-09 -1.4725593e-08 -1.2558952e-08 9.1350217e-09 -389.03825 0 Loop time of 0.36452 on 1 procs for 525 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 = -389.037905572 -389.038247413 -389.038247413 Force two-norm initial, final = 0.247339 2.76344e-11 Force max component initial, final = 0.203108 1.78347e-11 Final line search alpha, max atom move = 1 1.78347e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30533 | 0.30533 | 0.30533 | 0.0 | 83.76 Neigh | 0.013357 | 0.013357 | 0.013357 | 0.0 | 3.66 Comm | 0.011329 | 0.011329 | 0.011329 | 0.0 | 3.11 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.12 Other | | 0.03397 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 528856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528856 -389.03472 -389.03472 23.911068 46.466998 -23.30786 48.574066 -389.03472 0 528900 -389.03476 -389.03476 -0.54755908 4.4939193 -2.1866346 -3.949962 -389.03476 0 529000 -389.03476 -389.03476 0.1972032 0.46419159 0.073940042 0.053477972 -389.03476 0 529100 -389.03476 -389.03476 0.47416247 0.62518937 0.059343748 0.73795429 -389.03476 0 529200 -389.03476 -389.03476 0.44213022 0.52629454 0.49128359 0.30881252 -389.03476 0 529300 -389.03476 -389.03476 -0.031668955 -0.24868201 -0.015379207 0.16905435 -389.03476 0 529400 -389.03476 -389.03476 -0.022097298 0.11374985 -0.053607033 -0.12643471 -389.03476 0 529500 -389.03476 -389.03476 -0.0089260782 -0.074320277 -0.012896923 0.060438965 -389.03476 0 529600 -389.03476 -389.03476 0.0026347352 -0.037264446 0.024398475 0.020770176 -389.03476 0 529700 -389.03476 -389.03476 1.3576802e-05 6.0245427e-05 9.1044711e-06 -2.8619493e-05 -389.03476 0 529781 -389.03476 -389.03476 -2.4789527e-06 2.7794211e-05 -5.2887426e-05 1.7656357e-05 -389.03476 0 Loop time of 0.658136 on 1 procs for 925 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034716127 -389.034756211 -389.034756211 Force two-norm initial, final = 0.0896756 7.67382e-08 Force max component initial, final = 0.0588338 6.40622e-08 Final line search alpha, max atom move = 1 6.40622e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56851 | 0.56851 | 0.56851 | 0.0 | 86.38 Neigh | 0.0060084 | 0.0060084 | 0.0060084 | 0.0 | 0.91 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.97 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.13 Other | | 0.06308 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 529781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529781 -389.03766 -389.03766 -33.555367 -23.6783 -11.509917 -65.477884 -389.03766 0 529800 -389.03769 -389.03769 -10.723872 20.52674 -19.126455 -33.571902 -389.03769 0 529900 -389.0377 -389.0377 -0.024730644 -0.013412734 -0.037918183 -0.022861016 -389.0377 0 530000 -389.0377 -389.0377 -0.0047522548 -0.003950345 -0.0038402884 -0.006466131 -389.0377 0 530100 -389.0377 -389.0377 0.00060188609 -4.3308805e-05 -0.00014912895 0.001998096 -389.0377 0 530200 -389.0377 -389.0377 7.3972617e-07 1.3898867e-06 2.573377e-07 5.7195415e-07 -389.0377 0 530258 -389.0377 -389.0377 2.1654208e-08 3.0830359e-08 1.8523425e-08 1.5608841e-08 -389.0377 0 Loop time of 0.337269 on 1 procs for 477 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037660066 -389.03769715 -389.03769715 Force two-norm initial, final = 0.0878144 6.07132e-11 Force max component initial, final = 0.0793114 3.73423e-11 Final line search alpha, max atom move = 1 3.73423e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28893 | 0.28893 | 0.28893 | 0.0 | 85.67 Neigh | 0.005975 | 0.005975 | 0.005975 | 0.0 | 1.77 Comm | 0.010121 | 0.010121 | 0.010121 | 0.0 | 3.00 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.13 Other | | 0.03174 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 530258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530258 -389.04893 -389.04893 -84.031223 -74.912934 -0.48112674 -176.69961 -389.04893 0 530300 -389.04925 -389.04925 10.080034 2.8702309 17.220354 10.149517 -389.04925 0 530400 -389.04927 -389.04927 -1.3196656 -2.6291313 0.9303068 -2.2601722 -389.04927 0 530500 -389.04927 -389.04927 -0.695195 -1.0026016 -0.95241083 -0.13057261 -389.04927 0 530600 -389.04927 -389.04927 -0.39390195 -0.72748921 -0.19117314 -0.26304349 -389.04927 0 530700 -389.04927 -389.04927 -0.011676409 0.026902414 -0.017769571 -0.04416207 -389.04927 0 530800 -389.04927 -389.04927 8.4808772e-05 0.00039935825 -0.0004978235 0.00035289156 -389.04927 0 530900 -389.04927 -389.04927 -6.2790084e-08 1.4592863e-05 1.1038623e-06 -1.5885095e-05 -389.04927 0 531000 -389.04927 -389.04927 -1.7596386e-08 1.2021388e-07 -1.2261325e-07 -5.038979e-08 -389.04927 0 531084 -389.04927 -389.04927 -4.3409565e-09 -4.534969e-09 -6.3308382e-09 -2.1570622e-09 -389.04927 0 Loop time of 0.594388 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 = -389.048930156 -389.049269612 -389.049269612 Force two-norm initial, final = 0.240955 1.19206e-11 Force max component initial, final = 0.214019 7.66667e-12 Final line search alpha, max atom move = 1 7.66667e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50328 | 0.50328 | 0.50328 | 0.0 | 84.67 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 2.87 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 3.06 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.05495 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 531084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531084 -389.07274 -389.07274 -105.21818 -53.985553 9.979811 -271.64881 -389.07274 0 531100 -389.07344 -389.07344 11.483313 -8.3203013 29.464551 13.30569 -389.07344 0 531200 -389.07358 -389.07358 2.1699018 6.3287936 5.5973784 -5.4164666 -389.07358 0 531300 -389.07358 -389.07358 0.62991403 0.26472109 2.6768611 -1.0518401 -389.07358 0 531400 -389.07358 -389.07358 0.29606207 0.89450429 -0.074513731 0.068195647 -389.07358 0 531500 -389.07358 -389.07358 0.014556898 0.045438245 -0.0035374364 0.0017698857 -389.07358 0 531539 -389.07358 -389.07358 3.2385027e-05 -0.00032584462 0.0010621225 -0.0006391228 -389.07358 0 Loop time of 0.361215 on 1 procs for 455 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 = -389.072736114 -389.073583137 -389.073583137 Force two-norm initial, final = 0.350529 3.20638e-06 Force max component initial, final = 0.328972 1.28596e-06 Final line search alpha, max atom move = 1 1.28596e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29136 | 0.29136 | 0.29136 | 0.0 | 80.66 Neigh | 0.023661 | 0.023661 | 0.023661 | 0.0 | 6.55 Comm | 0.011948 | 0.011948 | 0.011948 | 0.0 | 3.31 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.11 Other | | 0.03374 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 531539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531539 -389.11019 -389.11019 -83.443584 48.54616 24.506371 -323.38328 -389.11019 0 531600 -389.11142 -389.11142 -59.157488 -81.819146 -43.632214 -52.021103 -389.11142 0 531700 -389.11149 -389.11149 1.2376531 1.2000081 -1.565763 4.0787144 -389.11149 0 531800 -389.11149 -389.11149 0.074879012 0.3367267 -0.036121778 -0.075967881 -389.11149 0 531900 -389.11149 -389.11149 0.023748778 0.080658616 -0.021150281 0.011737998 -389.11149 0 532000 -389.11149 -389.11149 -0.0081302014 0.0032510616 -0.021917622 -0.0057240436 -389.11149 0 532044 -389.11149 -389.11149 -9.9824909e-06 1.7926223e-05 -5.9061147e-05 1.1187451e-05 -389.11149 0 Loop time of 0.382556 on 1 procs for 505 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110191933 -389.111494925 -389.111494925 Force two-norm initial, final = 0.417553 3.28193e-07 Force max component initial, final = 0.391541 7.20425e-08 Final line search alpha, max atom move = 1 7.20425e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2985 | 0.2985 | 0.2985 | 0.0 | 78.03 Neigh | 0.037472 | 0.037472 | 0.037472 | 0.0 | 9.80 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 3.37 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.0332 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 532044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532044 -389.15849 -389.15849 -55.104751 151.16094 37.245871 -353.72107 -389.15849 0 532100 -389.16013 -389.16013 -6.5476236 -7.619743 15.884618 -27.907746 -389.16013 0 532200 -389.16023 -389.16023 0.48883351 -1.7358398 5.4501432 -2.2478029 -389.16023 0 532300 -389.16023 -389.16023 -0.79561091 -3.7751903 -1.3982125 2.7865701 -389.16023 0 532400 -389.16023 -389.16023 -0.37439595 0.54523055 -2.2349303 0.56651194 -389.16023 0 532500 -389.16023 -389.16023 0.33920133 0.21141508 0.11802951 0.68815939 -389.16023 0 532600 -389.16023 -389.16023 -0.038428966 -0.053138576 -0.041971928 -0.020176394 -389.16023 0 532700 -389.16023 -389.16023 0.00068432324 -0.00082162924 -0.0031669905 0.0060415894 -389.16023 0 532789 -389.16023 -389.16023 -4.3048246e-05 -5.0826525e-05 2.7962713e-05 -0.00010628093 -389.16023 0 Loop time of 0.569516 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158494222 -389.160231659 -389.160231659 Force two-norm initial, final = 0.492351 2.67403e-06 Force max component initial, final = 0.428184 7.19138e-07 Final line search alpha, max atom move = 1 7.19138e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46527 | 0.46527 | 0.46527 | 0.0 | 81.70 Neigh | 0.034963 | 0.034963 | 0.034963 | 0.0 | 6.14 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 3.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05059 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 532789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532789 -389.21454 -389.21454 -70.582433 169.69832 30.175345 -411.62097 -389.21454 0 532800 -389.21635 -389.21635 87.29978 7.3918096 110.58321 143.92432 -389.21635 0 532900 -389.21699 -389.21699 5.3288433 8.6095103 27.811548 -20.434529 -389.21699 0 533000 -389.21699 -389.21699 0.20606423 0.200049 0.17891775 0.23922594 -389.21699 0 533100 -389.21699 -389.21699 -0.0052414266 0.17821607 0.18333294 -0.37727329 -389.21699 0 533200 -389.21699 -389.21699 0.0009140094 0.00074787746 0.0011828018 0.00081134894 -389.21699 0 533300 -389.21699 -389.21699 1.5939752e-09 4.1462323e-08 -2.2836999e-08 -1.3843399e-08 -389.21699 0 533369 -389.21699 -389.21699 -3.6504459e-09 -1.6165073e-08 -4.924875e-09 1.013861e-08 -389.21699 0 Loop time of 0.452679 on 1 procs for 580 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214544514 -389.216992872 -389.216992872 Force two-norm initial, final = 0.570112 2.58869e-11 Force max component initial, final = 0.498181 1.95584e-11 Final line search alpha, max atom move = 1 1.95584e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36721 | 0.36721 | 0.36721 | 0.0 | 81.12 Neigh | 0.029998 | 0.029998 | 0.029998 | 0.0 | 6.63 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 3.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.0405 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 84 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 : 533369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533369 -389.27771 -389.27771 -146.9341 95.247847 -1.41972 -534.63044 -389.27771 0 533400 -389.28114 -389.28114 0.81314572 -43.551425 39.887906 6.1029562 -389.28114 0 533500 -389.28149 -389.28149 1.4570719 -1.064333 3.2954178 2.1401309 -389.28149 0 533600 -389.2815 -389.2815 0.36504795 0.55566093 -0.36717879 0.90666172 -389.2815 0 533700 -389.2815 -389.2815 0.048382597 0.051661596 0.057819147 0.035667048 -389.2815 0 533794 -389.2815 -389.2815 -0.013376313 0.071564456 -0.03111854 -0.080574855 -389.2815 0 Loop time of 0.367176 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277705638 -389.281499464 -389.281499464 Force two-norm initial, final = 0.692833 0.000136212 Force max component initial, final = 0.646918 9.75014e-05 Final line search alpha, max atom move = 1 9.75014e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2892 | 0.2892 | 0.2892 | 0.0 | 78.76 Neigh | 0.032415 | 0.032415 | 0.032415 | 0.0 | 8.83 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 3.29 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03298 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 533794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533794 -389.34948 -389.34948 -244.13469 12.671754 -34.381293 -710.69453 -389.34948 0 533800 -389.35309 -389.35309 -109.84022 -98.18469 -215.48297 -15.852999 -389.35309 0 533900 -389.35529 -389.35529 21.52231 14.316729 26.314305 23.935895 -389.35529 0 534000 -389.35531 -389.35531 2.6383343 2.0315432 0.28777499 5.5956848 -389.35531 0 534100 -389.35531 -389.35531 -0.14162288 0.15585477 -0.06140083 -0.51932257 -389.35531 0 534200 -389.35531 -389.35531 0.0047553795 0.00091932198 -0.018864439 0.032211256 -389.35531 0 534300 -389.35531 -389.35531 -4.9375044e-05 -0.0002843164 -0.00010299481 0.00023918608 -389.35531 0 534400 -389.35531 -389.35531 -7.0203109e-07 -6.5276885e-06 -5.0066242e-07 4.9222576e-06 -389.35531 0 534500 -389.35531 -389.35531 -2.9589333e-07 -2.9947304e-07 -2.9095764e-07 -2.9724932e-07 -389.35531 0 534565 -389.35531 -389.35531 -2.0960436e-09 -9.0508203e-09 -3.6878655e-09 6.450555e-09 -389.35531 0 Loop time of 0.577501 on 1 procs for 771 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 = -389.349475531 -389.355311151 -389.355311151 Force two-norm initial, final = 0.898339 3.55985e-11 Force max component initial, final = 0.859671 1.09423e-11 Final line search alpha, max atom move = 1 1.09423e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47381 | 0.47381 | 0.47381 | 0.0 | 82.04 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 5.79 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.12 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05138 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 534565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534565 -389.43101 -389.43101 -316.47162 -23.767406 -50.280308 -875.36714 -389.43101 0 534600 -389.43815 -389.43815 4.2808988 -99.110588 123.7225 -11.769211 -389.43815 0 534700 -389.43884 -389.43884 5.7300716 -0.50859718 8.0420668 9.6567451 -389.43884 0 534800 -389.43885 -389.43885 -0.37549809 0.034130047 -0.6671564 -0.49346792 -389.43885 0 534900 -389.43885 -389.43885 0.052138107 0.057509151 -0.1520967 0.25100187 -389.43885 0 535000 -389.43885 -389.43885 0.00024221155 0.00017027654 0.00020018408 0.00035617404 -389.43885 0 535100 -389.43885 -389.43885 3.3981435e-06 3.3757509e-06 3.9939514e-06 2.8247282e-06 -389.43885 0 535200 -389.43885 -389.43885 1.8429424e-08 1.5099921e-08 2.8257649e-08 1.1930703e-08 -389.43885 0 535217 -389.43885 -389.43885 -2.1465115e-09 -1.1413119e-09 -5.2334012e-09 -6.4821488e-11 -389.43885 0 Loop time of 0.528229 on 1 procs for 652 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431006145 -389.438850671 -389.438850671 Force two-norm initial, final = 1.09808 8.82839e-12 Force max component initial, final = 1.05834 6.32354e-12 Final line search alpha, max atom move = 1 6.32354e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43097 | 0.43097 | 0.43097 | 0.0 | 81.59 Neigh | 0.031429 | 0.031429 | 0.031429 | 0.0 | 5.95 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 3.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.04836 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 85 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 : 535217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535217 -389.51941 -389.51941 -322.9586 -9.9391724 -38.870725 -920.06592 -389.51941 0 535300 -389.52723 -389.52723 5.7328992 -53.332946 -54.531534 125.06318 -389.52723 0 535400 -389.52736 -389.52736 -1.2796841 -4.105354 1.6594008 -1.3930989 -389.52736 0 535500 -389.52737 -389.52737 1.3139623 3.6097089 -2.5113676 2.8435457 -389.52737 0 535600 -389.52737 -389.52737 0.13818645 0.24016174 -0.28496852 0.45936614 -389.52737 0 535700 -389.52737 -389.52737 0.00099492454 -0.0042251681 0.014181452 -0.0069715102 -389.52737 0 535800 -389.52737 -389.52737 -0.0004111669 0.010498707 -0.0096488361 -0.0020833712 -389.52737 0 535900 -389.52737 -389.52737 0.0024631096 -0.0085878563 0.0071780071 0.008799178 -389.52737 0 536000 -389.52737 -389.52737 -7.9899287e-09 -7.2480634e-07 -8.6747351e-07 1.5683101e-06 -389.52737 0 536100 -389.52737 -389.52737 3.971491e-08 6.4385103e-08 9.7921151e-08 -4.3161524e-08 -389.52737 0 536186 -389.52737 -389.52737 2.158536e-09 -1.5048695e-09 4.9880426e-09 2.9924348e-09 -389.52737 0 Loop time of 0.772309 on 1 procs for 969 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 = -389.519406342 -389.52736559 -389.52736559 Force two-norm initial, final = 1.15008 9.88048e-12 Force max component initial, final = 1.1117 6.02363e-12 Final line search alpha, max atom move = 1 6.02363e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63366 | 0.63366 | 0.63366 | 0.0 | 82.05 Neigh | 0.043512 | 0.043512 | 0.043512 | 0.0 | 5.63 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 3.10 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.12 Other | | 0.07008 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 122 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 : 536186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536186 -389.60349 -389.60349 -266.89261 13.165699 -6.0863285 -807.75719 -389.60349 0 536200 -389.6081 -389.6081 -115.08135 -116.59945 189.17588 -417.82049 -389.6081 0 536300 -389.60938 -389.60938 7.3845499 13.646403 0.59666134 7.9105848 -389.60938 0 536400 -389.60941 -389.60941 0.073659655 -0.81029422 0.40380574 0.62746745 -389.60941 0 536500 -389.60941 -389.60941 -0.88121924 -0.23553829 -1.1553253 -1.2527942 -389.60941 0 536600 -389.60941 -389.60941 1.1027972 1.3427963 1.5586089 0.40698634 -389.60941 0 536700 -389.60941 -389.60941 -0.35059987 -0.53037543 0.012356541 -0.53378072 -389.60941 0 536800 -389.60941 -389.60941 0.0084380542 -0.0096345054 0.15595565 -0.12100699 -389.60941 0 536900 -389.60941 -389.60941 0.013169371 0.073108478 0.20404318 -0.23764355 -389.60941 0 537000 -389.60941 -389.60941 7.2730089e-05 0.00031544809 0.00022465179 -0.00032190962 -389.60941 0 537100 -389.60941 -389.60941 2.952315e-07 -3.1763242e-07 -1.3512487e-06 2.5545756e-06 -389.60941 0 537200 -389.60941 -389.60941 1.0449178e-08 6.9580589e-08 6.5921881e-09 -4.4825242e-08 -389.60941 0 537204 -389.60941 -389.60941 4.8424485e-08 4.5554676e-08 6.0417423e-08 3.9301357e-08 -389.60941 0 Loop time of 0.767788 on 1 procs for 1018 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6034867 -389.609408491 -389.609408491 Force two-norm initial, final = 1.01051 1.04352e-10 Force max component initial, final = 0.975446 7.29296e-11 Final line search alpha, max atom move = 1 7.29296e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63036 | 0.63036 | 0.63036 | 0.0 | 82.10 Neigh | 0.044124 | 0.044124 | 0.044124 | 0.0 | 5.75 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 3.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.12 Other | | 0.06824 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 128 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 : 537204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537204 -389.66845 -389.66845 -198.00828 -8.4692826 23.056905 -608.61247 -389.66845 0 537300 -389.67172 -389.67172 -3.088262 8.9135242 -4.231565 -13.946745 -389.67172 0 537400 -389.67175 -389.67175 0.030502545 -1.1757164 0.69187471 0.57534937 -389.67175 0 537500 -389.67175 -389.67175 0.0589849 0.11541813 -0.18429126 0.24582783 -389.67175 0 537600 -389.67175 -389.67175 -0.20433866 -0.31016893 -0.21692924 -0.085917815 -389.67175 0 537700 -389.67175 -389.67175 -0.00086057365 0.00072753859 -0.005479599 0.0021703395 -389.67175 0 537800 -389.67175 -389.67175 -9.3574135e-06 5.6934219e-05 -8.6472693e-05 1.4662334e-06 -389.67175 0 537837 -389.67175 -389.67175 3.9509938e-07 4.5800677e-06 1.1893685e-06 -4.584138e-06 -389.67175 0 Loop time of 0.468382 on 1 procs for 633 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.668453425 -389.671749567 -389.671749567 Force two-norm initial, final = 0.76319 8.65748e-09 Force max component initial, final = 0.734648 5.5339e-09 Final line search alpha, max atom move = 1 5.5339e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38718 | 0.38718 | 0.38718 | 0.0 | 82.66 Neigh | 0.022842 | 0.022842 | 0.022842 | 0.0 | 4.88 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 3.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.11 Other | | 0.04247 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 537837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537837 -389.70347 -389.70347 -144.89294 -86.10004 31.428458 -380.00725 -389.70347 0 537900 -389.70461 -389.70461 -17.198316 -0.33689402 -28.22602 -23.032033 -389.70461 0 538000 -389.70464 -389.70464 3.1676886 4.0209643 1.8566238 3.6254777 -389.70464 0 538100 -389.70464 -389.70464 -0.54286169 0.68681051 -1.7943365 -0.52105911 -389.70464 0 538200 -389.70464 -389.70464 1.4988656 2.7867161 0.65430948 1.0555712 -389.70464 0 538300 -389.70464 -389.70464 0.37080632 0.31019114 0.26942629 0.53280152 -389.70464 0 538400 -389.70464 -389.70464 0.019671337 0.02593904 0.005655519 0.027419452 -389.70464 0 538500 -389.70464 -389.70464 0.0098916975 -0.0025515863 0.017240727 0.014985952 -389.70464 0 538600 -389.70464 -389.70464 0.0013335723 0.0028637947 0.0025206378 -0.0013837155 -389.70464 0 538687 -389.70464 -389.70464 -7.876256e-07 -3.9653751e-06 -1.1277203e-06 2.7302186e-06 -389.70464 0 Loop time of 0.589693 on 1 procs for 850 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 = -389.703471215 -389.704640863 -389.704640863 Force two-norm initial, final = 0.487342 7.27919e-09 Force max component initial, final = 0.45857 4.78428e-09 Final line search alpha, max atom move = 1 4.78428e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49684 | 0.49684 | 0.49684 | 0.0 | 84.25 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 3.49 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.12 Other | | 0.05355 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 538687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538687 -389.70396 -389.70396 -93.025848 -177.40089 32.363634 -134.04029 -389.70396 0 538700 -389.70403 -389.70403 -24.244063 -31.361013 4.869962 -46.241137 -389.70403 0 538800 -389.70405 -389.70405 -0.71561119 -3.6184371 1.0010274 0.47057615 -389.70405 0 538900 -389.70405 -389.70405 -0.093357919 -0.16450533 -0.0041897279 -0.1113787 -389.70405 0 539000 -389.70405 -389.70405 0.048293654 0.054493111 0.085915803 0.0044720496 -389.70405 0 539100 -389.70405 -389.70405 0.0047022641 0.002036972 0.0046380662 0.0074317541 -389.70405 0 539186 -389.70405 -389.70405 4.0207322e-06 2.684868e-05 -8.7577193e-06 -6.0287638e-06 -389.70405 0 Loop time of 0.363743 on 1 procs for 499 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 = -389.703961679 -389.704053652 -389.704053652 Force two-norm initial, final = 0.272295 3.8336e-08 Force max component initial, final = 0.214036 3.23928e-08 Final line search alpha, max atom move = 1 3.23928e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30643 | 0.30643 | 0.30643 | 0.0 | 84.24 Neigh | 0.012828 | 0.012828 | 0.012828 | 0.0 | 3.53 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 3.00 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.13 Other | | 0.03302 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 539186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539186 -389.67151 -389.67151 -20.602843 -236.40844 42.810543 131.78937 -389.67151 0 539200 -389.67183 -389.67183 -34.571514 -33.931443 7.4479724 -77.23107 -389.67183 0 539300 -389.67186 -389.67186 -2.5408842 -1.084593 -3.07984 -3.4582196 -389.67186 0 539400 -389.67186 -389.67186 -0.21751538 -0.31025793 -0.13010126 -0.21218695 -389.67186 0 539500 -389.67186 -389.67186 -0.00010155133 0.0023205873 0.0047146252 -0.0073398665 -389.67186 0 539600 -389.67186 -389.67186 -0.00022886906 -0.00058132936 0.00010190875 -0.00020718658 -389.67186 0 539700 -389.67186 -389.67186 -1.7882874e-08 -2.2830665e-07 -4.2876529e-09 1.7894568e-07 -389.67186 0 539800 -389.67186 -389.67186 -1.1603193e-08 -2.1536916e-08 1.7473731e-08 -3.0746393e-08 -389.67186 0 539814 -389.67186 -389.67186 -3.6514713e-09 -4.9521946e-09 -5.7412198e-10 -5.4280974e-09 -389.67186 0 Loop time of 0.444264 on 1 procs for 628 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 = -389.671512674 -389.671860061 -389.671860061 Force two-norm initial, final = 0.339734 9.09695e-12 Force max component initial, final = 0.285199 6.54778e-12 Final line search alpha, max atom move = 1 6.54778e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37947 | 0.37947 | 0.37947 | 0.0 | 85.42 Neigh | 0.0098934 | 0.0098934 | 0.0098934 | 0.0 | 2.23 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 3.01 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.04088 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 539814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539814 -389.61351 -389.61351 71.451959 -244.56498 61.892664 397.02819 -389.61351 0 539900 -389.61521 -389.61521 -9.6158036 11.229007 -13.099156 -26.977261 -389.61521 0 540000 -389.61524 -389.61524 4.1111748 1.6831226 8.3517725 2.2986295 -389.61524 0 540100 -389.61524 -389.61524 -1.0176284 -1.5146373 1.0167708 -2.5550186 -389.61524 0 540200 -389.61524 -389.61524 0.16566574 0.2971566 0.023963168 0.17587747 -389.61524 0 540300 -389.61524 -389.61524 0.019089501 0.014483274 0.039762488 0.0030227413 -389.61524 0 540400 -389.61524 -389.61524 0.0019848257 0.0038704251 0.0018094792 0.00027457286 -389.61524 0 540500 -389.61524 -389.61524 0.00070611369 0.00099200653 0.00099438465 0.0001319499 -389.61524 0 540600 -389.61524 -389.61524 -1.1705245e-09 6.026035e-08 5.7603029e-08 -1.2137495e-07 -389.61524 0 540654 -389.61524 -389.61524 -8.517353e-09 -1.8127086e-08 -1.8598821e-08 1.1173849e-08 -389.61524 0 Loop time of 0.609569 on 1 procs for 840 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613505766 -389.615239873 -389.615239873 Force two-norm initial, final = 0.591707 6.82965e-11 Force max component initial, final = 0.478969 2.24386e-11 Final line search alpha, max atom move = 1 2.24386e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50332 | 0.50332 | 0.50332 | 0.0 | 82.57 Neigh | 0.03266 | 0.03266 | 0.03266 | 0.0 | 5.36 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.10 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.0538 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 100 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 : 540654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540654 -389.54153 -389.54153 164.23237 -203.69623 81.853714 614.53964 -389.54153 0 540700 -389.54488 -389.54488 -9.5865915 -30.96122 17.166473 -14.965027 -389.54488 0 540800 -389.545 -389.545 -3.1642501 -0.24371939 0.29749359 -9.5465245 -389.545 0 540900 -389.545 -389.545 -0.21182193 0.035752583 -0.16920983 -0.50200853 -389.545 0 541000 -389.545 -389.545 -0.020723988 -0.28621943 0.34674434 -0.12269687 -389.545 0 541100 -389.545 -389.545 0.013922631 0.016497352 0.0049588831 0.020311658 -389.545 0 541200 -389.545 -389.545 -6.8948351e-06 -9.5334281e-05 2.0036145e-05 5.461363e-05 -389.545 0 541300 -389.545 -389.545 -3.7903925e-07 -5.0740996e-07 2.9745962e-06 -3.604304e-06 -389.545 0 541334 -389.545 -389.545 -2.4809544e-07 2.4685724e-07 -4.3845595e-07 -5.5268761e-07 -389.545 0 Loop time of 0.505021 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541529008 -389.545000381 -389.545000381 Force two-norm initial, final = 0.820205 1.49644e-09 Force max component initial, final = 0.741474 6.66791e-10 Final line search alpha, max atom move = 1 6.66791e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41807 | 0.41807 | 0.41807 | 0.0 | 82.78 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 4.87 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 3.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04585 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 541334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541334 -389.46784 -389.46784 233.09876 -133.22628 95.645131 736.87743 -389.46784 0 541400 -389.47228 -389.47228 -4.7174802 -29.74195 -2.6838865 18.273396 -389.47228 0 541500 -389.47244 -389.47244 -0.40011159 -0.28606437 -0.73064129 -0.1836291 -389.47244 0 541600 -389.47245 -389.47245 0.77984439 1.1115173 0.32910332 0.89891252 -389.47245 0 541700 -389.47245 -389.47245 0.0022736288 0.002427625 0.0024094894 0.0019837718 -389.47245 0 541707 -389.47245 -389.47245 0.0086830789 -0.01370534 0.0068295682 0.032925009 -389.47245 0 Loop time of 0.291982 on 1 procs for 373 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 = -389.467836087 -389.472445561 -389.472445561 Force two-norm initial, final = 0.946901 4.53093e-05 Force max component initial, final = 0.889329 3.97351e-05 Final line search alpha, max atom move = 1 3.97351e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22646 | 0.22646 | 0.22646 | 0.0 | 77.56 Neigh | 0.030609 | 0.030609 | 0.030609 | 0.0 | 10.48 Comm | 0.0096369 | 0.0096369 | 0.0096369 | 0.0 | 3.30 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.13 Other | | 0.02481 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 541707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541707 -389.40177 -389.40177 266.24482 -56.83909 100.86518 754.70839 -389.40177 0 541800 -389.40647 -389.40647 -3.4509762 -5.0997767 -5.4009029 0.14775088 -389.40647 0 541900 -389.4065 -389.4065 -0.7752252 -0.91272862 -3.013519 1.600572 -389.4065 0 542000 -389.4065 -389.4065 1.6014809 2.2798378 0.41945123 2.1051535 -389.4065 0 542100 -389.4065 -389.4065 0.34089089 0.11779642 -0.15439058 1.0592668 -389.4065 0 542200 -389.4065 -389.4065 0.00030434277 0.036872572 0.027925528 -0.063885072 -389.4065 0 542300 -389.4065 -389.4065 0.0071587758 -0.010715005 0.00044590875 0.031745424 -389.4065 0 542400 -389.4065 -389.4065 -0.00070990788 0.0015702272 -0.00026555352 -0.0034343974 -389.4065 0 542500 -389.4065 -389.4065 -9.9098764e-06 -2.4144749e-05 -1.2150081e-06 -4.3698716e-06 -389.4065 0 542600 -389.4065 -389.4065 2.4272994e-09 4.7941026e-09 3.0634277e-09 -5.756321e-10 -389.4065 0 542604 -389.4065 -389.4065 8.5014311e-11 -1.556084e-09 -4.4327294e-10 2.2543999e-09 -389.4065 0 Loop time of 0.70102 on 1 procs for 897 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 = -389.401768606 -389.406500557 -389.406500557 Force two-norm initial, final = 0.956577 5.96715e-12 Force max component initial, final = 0.911202 2.72186e-12 Final line search alpha, max atom move = 1 2.72186e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58053 | 0.58053 | 0.58053 | 0.0 | 82.81 Neigh | 0.032556 | 0.032556 | 0.032556 | 0.0 | 4.64 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 3.10 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.06516 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 542604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542604 -389.34867 -389.34867 264.29355 -3.8033359 91.874172 704.80983 -389.34867 0 542700 -389.35271 -389.35271 -2.2768407 4.8126655 2.1398545 -13.783042 -389.35271 0 542800 -389.35274 -389.35274 -0.86414019 -2.9311038 1.4573821 -1.1186989 -389.35274 0 542900 -389.35275 -389.35275 1.6693401 1.5238081 1.6852404 1.7989718 -389.35275 0 543000 -389.35275 -389.35275 -0.004404187 -0.23192717 0.45408568 -0.23537108 -389.35275 0 543100 -389.35275 -389.35275 -0.00084435194 -0.00049804476 -0.00088248109 -0.00115253 -389.35275 0 543200 -389.35275 -389.35275 -0.00019705085 -1.5077431e-05 -0.00056059011 -1.5485022e-05 -389.35275 0 543300 -389.35275 -389.35275 -4.3561642e-07 -2.2512733e-07 -5.3497534e-07 -5.4674661e-07 -389.35275 0 543400 -389.35275 -389.35275 -2.1751987e-08 5.0303766e-08 2.6634517e-08 -1.4219424e-07 -389.35275 0 543429 -389.35275 -389.35275 5.7978217e-09 1.1581071e-08 7.2708772e-09 -1.4584826e-09 -389.35275 0 Loop time of 0.863943 on 1 procs for 825 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348672506 -389.352748328 -389.352748328 Force two-norm initial, final = 0.888837 2.10364e-11 Force max component initial, final = 0.851334 1.39949e-11 Final line search alpha, max atom move = 1 1.39949e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69993 | 0.69993 | 0.69993 | 0.0 | 81.02 Neigh | 0.03911 | 0.03911 | 0.03911 | 0.0 | 4.53 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.09 Other | | 0.1042 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543429 -389.30996 -389.30996 218.18429 -10.64979 65.099591 600.10306 -389.30996 0 543500 -389.31278 -389.31278 -2.4426591 2.3187663 58.199929 -67.846672 -389.31278 0 543600 -389.31286 -389.31286 -0.36415038 -0.22782224 -0.69765161 -0.16697729 -389.31286 0 543700 -389.31286 -389.31286 0.2990515 0.95154733 -0.30285987 0.24846703 -389.31286 0 543800 -389.31286 -389.31286 -0.10178586 -0.1881869 0.062608988 -0.17977967 -389.31286 0 543900 -389.31286 -389.31286 0.013387328 -0.053282474 0.039502327 0.053942131 -389.31286 0 544000 -389.31286 -389.31286 0.0053282579 0.046178762 -0.073278908 0.04308492 -389.31286 0 544100 -389.31286 -389.31286 -0.016599182 -0.018098571 -0.0049035259 -0.026795448 -389.31286 0 544200 -389.31286 -389.31286 4.2765222e-07 -0.00012295335 0.00014578857 -2.1552257e-05 -389.31286 0 544300 -389.31286 -389.31286 1.8785354e-06 2.869601e-06 1.0771505e-06 1.6888548e-06 -389.31286 0 544400 -389.31286 -389.31286 8.3638893e-09 3.3344633e-08 5.7550771e-08 -6.5803736e-08 -389.31286 0 544444 -389.31286 -389.31286 -9.9275574e-10 -1.379293e-09 -5.9663812e-10 -1.0023361e-09 -389.31286 0 Loop time of 0.828715 on 1 procs for 1015 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309960517 -389.312858533 -389.312858533 Force two-norm initial, final = 0.753299 5.35055e-12 Force max component initial, final = 0.725183 1.66741e-12 Final line search alpha, max atom move = 1 1.66741e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68825 | 0.68825 | 0.68825 | 0.0 | 83.05 Neigh | 0.033137 | 0.033137 | 0.033137 | 0.0 | 4.00 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 4.32 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.11 Other | | 0.07043 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544444 -389.28421 -389.28421 165.14244 -15.247724 36.739701 473.93534 -389.28421 0 544500 -389.28588 -389.28588 -46.479139 -100.93508 -20.140992 -18.361345 -389.28588 0 544600 -389.28597 -389.28597 -0.12741672 -2.4973221 -1.1641063 3.2791782 -389.28597 0 544700 -389.28597 -389.28597 0.35918486 0.34151092 0.33615101 0.39989265 -389.28597 0 544800 -389.28597 -389.28597 0.19413977 0.0092971751 -0.02500178 0.59812392 -389.28597 0 544900 -389.28597 -389.28597 -0.0070392328 0.0019012206 -0.014129688 -0.0088892314 -389.28597 0 544928 -389.28597 -389.28597 0.0078888062 0.017444218 0.0056975243 0.00052467653 -389.28597 0 Loop time of 0.387246 on 1 procs for 484 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284212234 -389.28597079 -389.28597079 Force two-norm initial, final = 0.592086 3.22829e-05 Force max component initial, final = 0.572936 2.10944e-05 Final line search alpha, max atom move = 1 2.10944e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31525 | 0.31525 | 0.31525 | 0.0 | 81.41 Neigh | 0.0247 | 0.0247 | 0.0247 | 0.0 | 6.38 Comm | 0.012228 | 0.012228 | 0.012228 | 0.0 | 3.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03453 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 544928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544928 -389.2702 -389.2702 138.93043 44.954245 21.48863 350.34843 -389.2702 0 545000 -389.2711 -389.2711 -19.103424 -23.649568 2.0976777 -35.758381 -389.2711 0 545100 -389.27113 -389.27113 0.62971254 0.84480748 0.94903525 0.095294898 -389.27113 0 545200 -389.27113 -389.27113 -0.50170651 0.035648221 -1.048034 -0.49273374 -389.27113 0 545300 -389.27113 -389.27113 -0.48153574 -0.74010054 -0.16222781 -0.54227885 -389.27113 0 545400 -389.27113 -389.27113 -0.0016904226 -0.0051051261 -0.0093505206 0.009384379 -389.27113 0 545500 -389.27113 -389.27113 -9.3641053e-05 -0.00011737335 -0.00013618492 -2.7364889e-05 -389.27113 0 545596 -389.27113 -389.27113 -1.8007784e-06 5.7861991e-06 -1.047865e-06 -1.0140669e-05 -389.27113 0 Loop time of 0.518481 on 1 procs for 668 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27020006 -389.271131333 -389.271131333 Force two-norm initial, final = 0.439462 1.46087e-08 Force max component initial, final = 0.423658 1.22628e-08 Final line search alpha, max atom move = 1 1.22628e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42536 | 0.42536 | 0.42536 | 0.0 | 82.04 Neigh | 0.028712 | 0.028712 | 0.028712 | 0.0 | 5.54 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 3.10 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.13 Other | | 0.04754 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 545596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545596 -389.26598 -389.26598 97.189931 71.563929 10.999857 209.00601 -389.26598 0 545600 -389.26604 -389.26604 -98.810731 -219.32192 -189.64463 112.53435 -389.26604 0 545700 -389.26629 -389.26629 -3.8770083 -4.4168291 -0.46124182 -6.7529541 -389.26629 0 545800 -389.2663 -389.2663 -0.2042938 0.009129847 -0.69559214 0.073580897 -389.2663 0 545900 -389.2663 -389.2663 -0.12071544 -0.18946623 0.024196047 -0.19687615 -389.2663 0 546000 -389.2663 -389.2663 0.016042219 0.016470371 0.010113026 0.021543259 -389.2663 0 546057 -389.2663 -389.2663 -0.00025723347 -0.00029578911 0.0032074529 -0.0036833642 -389.2663 0 Loop time of 0.348909 on 1 procs for 461 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 = -389.265983052 -389.266295917 -389.266295917 Force two-norm initial, final = 0.273331 5.99358e-06 Force max component initial, final = 0.252799 4.45525e-06 Final line search alpha, max atom move = 1 4.45525e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28766 | 0.28766 | 0.28766 | 0.0 | 82.45 Neigh | 0.017968 | 0.017968 | 0.017968 | 0.0 | 5.15 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 3.12 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.03191 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546057 -389.26834 -389.26834 22.041921 19.055604 -2.6254855 49.695646 -389.26834 0 546100 -389.26835 -389.26835 1.3041695 2.7918931 -2.7533765 3.8739919 -389.26835 0 546200 -389.26836 -389.26836 -0.00039093452 0.0091811892 -0.035952538 0.025598546 -389.26836 0 546300 -389.26836 -389.26836 0.0010736293 0.0013590237 0.00087762587 0.00098423828 -389.26836 0 546400 -389.26836 -389.26836 -2.1842442e-05 4.7837326e-05 -3.1638566e-06 -0.0001102008 -389.26836 0 546500 -389.26836 -389.26836 -6.029865e-09 -3.2431159e-08 2.5937223e-08 -1.1595659e-08 -389.26836 0 546600 -389.26836 -389.26836 -3.29254e-09 3.4743926e-09 -6.4437709e-09 -6.9082417e-09 -389.26836 0 546608 -389.26836 -389.26836 4.3297721e-09 6.1664636e-09 2.7919355e-09 4.0309173e-09 -389.26836 0 Loop time of 0.388861 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 = -389.268344408 -389.268355432 -389.268355432 Force two-norm initial, final = 0.0649163 1.02401e-11 Force max component initial, final = 0.0601175 7.45981e-12 Final line search alpha, max atom move = 1 7.45981e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33762 | 0.33762 | 0.33762 | 0.0 | 86.82 Neigh | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.40 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 2.93 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.13 Other | | 0.03765 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546608 -389.27662 -389.27662 -51.863122 -37.362798 -15.55827 -102.6683 -389.27662 0 546700 -389.27674 -389.27674 -1.7116556 -0.379706 -5.5534681 0.79820735 -389.27674 0 546800 -389.27674 -389.27674 -0.91191001 -1.9262467 -0.922949 0.11346566 -389.27674 0 546900 -389.27674 -389.27674 0.92971943 0.73064749 1.6731975 0.38531326 -389.27674 0 547000 -389.27674 -389.27674 0.09983382 -0.23121012 0.44137847 0.089333105 -389.27674 0 547100 -389.27674 -389.27674 -0.026031879 0.25851499 -0.29396123 -0.042649397 -389.27674 0 547200 -389.27674 -389.27674 -0.020920896 -0.024389704 -0.015422929 -0.022950055 -389.27674 0 547300 -389.27674 -389.27674 -0.0063380487 -0.013655924 -0.00035076958 -0.0050074528 -389.27674 0 547400 -389.27674 -389.27674 -3.7962088e-06 -8.1776537e-06 2.3533854e-06 -5.5643582e-06 -389.27674 0 547500 -389.27674 -389.27674 1.6146934e-07 2.2980572e-07 1.2200918e-07 1.3259311e-07 -389.27674 0 547546 -389.27674 -389.27674 -4.0304074e-09 -1.7015594e-08 7.4007778e-09 -2.4764061e-09 -389.27674 0 Loop time of 0.684127 on 1 procs for 938 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 = -389.276618285 -389.276742445 -389.276742445 Force two-norm initial, final = 0.139442 2.34308e-11 Force max component initial, final = 0.124203 2.05834e-11 Final line search alpha, max atom move = 1 2.05834e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58669 | 0.58669 | 0.58669 | 0.0 | 85.76 Neigh | 0.010388 | 0.010388 | 0.010388 | 0.0 | 1.52 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.99 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.13 Other | | 0.06551 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 547546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547546 -389.29333 -389.29333 -89.761646 -23.261919 -22.862496 -223.16052 -389.29333 0 547600 -389.29381 -389.29381 -18.004487 -9.6975515 -35.823981 -8.4919274 -389.29381 0 547700 -389.29385 -389.29385 -3.7411798 -5.1900242 0.88539872 -6.918914 -389.29385 0 547800 -389.29386 -389.29386 -0.22279305 -0.38638201 -0.027274573 -0.25472258 -389.29386 0 547900 -389.29386 -389.29386 0.0011909237 0.0018664487 0.0032145664 -0.0015082439 -389.29386 0 548000 -389.29386 -389.29386 -0.00043498426 -0.00025956973 -0.00062402318 -0.00042135987 -389.29386 0 548092 -389.29386 -389.29386 -8.2148539e-05 -0.00017522697 -0.00013429437 6.3075722e-05 -389.29386 0 Loop time of 0.419432 on 1 procs for 546 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 = -389.293333406 -389.293856717 -389.293856717 Force two-norm initial, final = 0.284267 2.79068e-07 Force max component initial, final = 0.269946 2.11934e-07 Final line search alpha, max atom move = 1 2.11934e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32538 | 0.32538 | 0.32538 | 0.0 | 77.58 Neigh | 0.043344 | 0.043344 | 0.043344 | 0.0 | 10.33 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 3.40 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.11 Other | | 0.03591 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 120 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 : 548092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548092 -389.32016 -389.32016 -95.701789 41.449038 -30.633463 -297.92094 -389.32016 0 548100 -389.32081 -389.32081 -7.7346646 -14.767036 11.820947 -20.257905 -389.32081 0 548200 -389.32114 -389.32114 -2.8111077 -11.856716 -0.65327128 4.076664 -389.32114 0 548300 -389.32115 -389.32115 -0.45684462 -1.6988908 0.042101642 0.28625534 -389.32115 0 548400 -389.32115 -389.32115 0.077746046 0.24361932 -0.12222048 0.1118393 -389.32115 0 548500 -389.32115 -389.32115 -0.013318199 -0.016306596 -0.011754548 -0.011893452 -389.32115 0 548540 -389.32115 -389.32115 -0.0018756795 -0.0093179745 0.00064771274 0.0030432233 -389.32115 0 Loop time of 0.34166 on 1 procs for 448 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 = -389.320159316 -389.321152573 -389.321152573 Force two-norm initial, final = 0.382375 2.22711e-05 Force max component initial, final = 0.360323 1.12674e-05 Final line search alpha, max atom move = 1 1.12674e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26687 | 0.26687 | 0.26687 | 0.0 | 78.11 Neigh | 0.033028 | 0.033028 | 0.033028 | 0.0 | 9.67 Comm | 0.011374 | 0.011374 | 0.011374 | 0.0 | 3.33 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.02989 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548540 -389.35666 -389.35666 -116.43583 56.184642 -48.885433 -356.60671 -389.35666 0 548600 -389.3582 -389.3582 -1.3738445 0.76329113 3.1792411 -8.0640658 -389.3582 0 548700 -389.35823 -389.35823 1.0217711 0.58971726 1.3166031 1.1589929 -389.35823 0 548800 -389.35823 -389.35823 0.41244025 0.061585601 0.56716686 0.60856829 -389.35823 0 548900 -389.35823 -389.35823 0.0063786637 0.074277544 -0.013491331 -0.041650222 -389.35823 0 549000 -389.35823 -389.35823 0.0774685 0.02296542 0.02088015 0.18855993 -389.35823 0 549100 -389.35823 -389.35823 0.041062123 0.021686634 0.050902492 0.050597242 -389.35823 0 549200 -389.35823 -389.35823 0.015266273 -0.055073674 0.04522845 0.055644043 -389.35823 0 549300 -389.35823 -389.35823 -0.00026492887 -0.0012269173 0.00089550128 -0.0004633706 -389.35823 0 549391 -389.35823 -389.35823 0.00010779599 9.4276545e-05 8.6413833e-05 0.00014269759 -389.35823 0 Loop time of 0.648045 on 1 procs for 851 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 = -389.356659625 -389.35823361 -389.35823361 Force two-norm initial, final = 0.463318 2.63649e-07 Force max component initial, final = 0.43122 1.72555e-07 Final line search alpha, max atom move = 1 1.72555e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54853 | 0.54853 | 0.54853 | 0.0 | 84.64 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 2.76 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 3.03 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.13 Other | | 0.06103 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 549391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549391 -389.40247 -389.40247 -150.22648 35.769925 -71.153194 -415.29619 -389.40247 0 549400 -389.4041 -389.4041 -161.72923 -417.78914 49.751325 -117.14989 -389.4041 0 549500 -389.40475 -389.40475 19.80776 12.138523 44.481278 2.8034788 -389.40475 0 549600 -389.40475 -389.40475 0.59111998 2.1943365 -1.6753205 1.2543439 -389.40475 0 549700 -389.40475 -389.40475 0.15271799 0.56714821 -0.42898251 0.31998827 -389.40475 0 549800 -389.40475 -389.40475 -0.13858875 -0.026958026 -0.32035779 -0.068450445 -389.40475 0 549900 -389.40475 -389.40475 -0.019442772 -0.087629397 -0.018433222 0.047734305 -389.40475 0 550000 -389.40475 -389.40475 -0.0019230779 -0.0019404505 -0.00043643505 -0.0033923481 -389.40475 0 550100 -389.40475 -389.40475 -3.4440963e-06 1.669651e-05 -9.2588613e-05 6.5559814e-05 -389.40475 0 550200 -389.40475 -389.40475 1.1350714e-06 2.0909062e-05 -1.7762939e-05 2.5909132e-07 -389.40475 0 550300 -389.40475 -389.40475 2.6798738e-08 3.7863138e-08 -7.2552416e-09 4.9788318e-08 -389.40475 0 Loop time of 0.78835 on 1 procs for 909 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402474112 -389.404754059 -389.404754059 Force two-norm initial, final = 0.539889 7.66429e-11 Force max component initial, final = 0.502074 6.01908e-11 Final line search alpha, max atom move = 1 6.01908e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66015 | 0.66015 | 0.66015 | 0.0 | 83.74 Neigh | 0.026405 | 0.026405 | 0.026405 | 0.0 | 3.35 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 4.72 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.11 Other | | 0.06355 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 550300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550300 -389.45677 -389.45677 -171.48086 46.503407 -81.147214 -479.79877 -389.45677 0 550400 -389.45969 -389.45969 5.279875 5.1852358 4.9918956 5.6624934 -389.45969 0 550500 -389.45974 -389.45974 -0.810408 11.480208 -8.7047089 -5.2067231 -389.45974 0 550600 -389.45975 -389.45975 0.47933944 -1.1280951 0.65046069 1.9156527 -389.45975 0 550700 -389.45975 -389.45975 0.16265364 0.45796097 -0.056007875 0.086007837 -389.45975 0 550800 -389.45975 -389.45975 0.0030157877 0.0046289832 0.0030084877 0.0014098924 -389.45975 0 550900 -389.45975 -389.45975 0.00025636586 0.00040709989 0.00014554736 0.00021645033 -389.45975 0 551000 -389.45975 -389.45975 4.6506356e-07 4.4140726e-07 5.6369124e-07 3.9009219e-07 -389.45975 0 551073 -389.45975 -389.45975 -1.0275945e-08 8.5109283e-08 -7.0135636e-08 -4.5801483e-08 -389.45975 0 Loop time of 0.615383 on 1 procs for 773 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 = -389.456768748 -389.459749106 -389.459749106 Force two-norm initial, final = 0.6219 1.57433e-10 Force max component initial, final = 0.579889 1.02825e-10 Final line search alpha, max atom move = 1 1.02825e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 79.32 Neigh | 0.049361 | 0.049361 | 0.049361 | 0.0 | 8.02 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.12 Other | | 0.05756 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551073 -389.5169 -389.5169 -176.6145 86.291181 -75.551508 -540.58317 -389.5169 0 551100 -389.52008 -389.52008 5.3998896 -2.2611814 13.815616 4.6452337 -389.52008 0 551200 -389.52038 -389.52038 0.43627945 -5.8110282 -17.287667 24.407534 -389.52038 0 551300 -389.52039 -389.52039 0.30528747 1.9870945 0.11828273 -1.1895149 -389.52039 0 551400 -389.52039 -389.52039 -0.16540178 -0.15865625 -0.79032015 0.45277107 -389.52039 0 551500 -389.52039 -389.52039 -0.16954338 -0.19552921 -0.11926994 -0.193831 -389.52039 0 551600 -389.52039 -389.52039 -0.015458568 -0.023414292 0.025214679 -0.04817609 -389.52039 0 551700 -389.52039 -389.52039 -0.017889212 -0.029534887 -0.010627705 -0.013505045 -389.52039 0 551800 -389.52039 -389.52039 0.0074985291 0.013980565 0.0097540738 -0.0012390515 -389.52039 0 551900 -389.52039 -389.52039 2.9612231e-07 -6.870945e-07 -4.8577658e-07 2.061238e-06 -389.52039 0 552000 -389.52039 -389.52039 -5.7805604e-09 -2.8518015e-08 -2.4586649e-08 3.5762983e-08 -389.52039 0 552028 -389.52039 -389.52039 -1.6846045e-09 -1.996531e-09 -2.4331221e-09 -6.2416038e-10 -389.52039 0 Loop time of 0.747856 on 1 procs for 955 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516901764 -389.520387911 -389.520387911 Force two-norm initial, final = 0.697519 4.96219e-12 Force max component initial, final = 0.653134 2.93879e-12 Final line search alpha, max atom move = 1 2.93879e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61249 | 0.61249 | 0.61249 | 0.0 | 81.90 Neigh | 0.041854 | 0.041854 | 0.041854 | 0.0 | 5.60 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 3.14 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.13 Other | | 0.06887 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 552028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552028 -389.57822 -389.57822 -162.89235 126.74306 -60.92516 -554.49495 -389.57822 0 552100 -389.58143 -389.58143 -47.315534 -32.458597 -72.831275 -36.656731 -389.58143 0 552200 -389.58157 -389.58157 -1.8250088 -1.8700853 -0.96506695 -2.6398742 -389.58157 0 552300 -389.58158 -389.58158 -0.9388186 -0.31772496 -2.5442647 0.045533901 -389.58158 0 552400 -389.58158 -389.58158 -0.026007533 -0.055696018 -0.0065223515 -0.015804229 -389.58158 0 552500 -389.58158 -389.58158 0.030443287 0.077210181 -0.044773225 0.058892905 -389.58158 0 552600 -389.58158 -389.58158 -0.00044755676 0.008233682 0.002726455 -0.012302807 -389.58158 0 552636 -389.58158 -389.58158 4.6890293e-05 0.00027603064 0.00011053885 -0.00024589861 -389.58158 0 Loop time of 0.457746 on 1 procs for 608 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 = -389.578216331 -389.581575614 -389.581575614 Force two-norm initial, final = 0.717206 6.12221e-07 Force max component initial, final = 0.669699 3.33226e-07 Final line search alpha, max atom move = 1 3.33226e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36563 | 0.36563 | 0.36563 | 0.0 | 79.88 Neigh | 0.035492 | 0.035492 | 0.035492 | 0.0 | 7.75 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 3.31 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.12 Other | | 0.04082 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 552636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552636 -389.63308 -389.63308 -119.11632 155.78822 -43.013668 -470.1235 -389.63308 0 552700 -389.63524 -389.63524 15.236319 29.062185 57.761497 -41.114724 -389.63524 0 552800 -389.63533 -389.63533 -0.66543767 -3.0696802 -0.46951991 1.5428871 -389.63533 0 552900 -389.63533 -389.63533 1.4076799 2.0650578 0.047891402 2.1100904 -389.63533 0 553000 -389.63534 -389.63534 -0.12937275 0.29975696 -0.21660398 -0.47127124 -389.63534 0 553078 -389.63534 -389.63534 -0.0075928693 0.0069036058 -0.027119117 -0.0025630966 -389.63534 0 Loop time of 0.358536 on 1 procs for 442 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 = -389.633077791 -389.635335953 -389.635335953 Force two-norm initial, final = 0.620554 4.38744e-05 Force max component initial, final = 0.567602 3.27355e-05 Final line search alpha, max atom move = 1 3.27355e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29155 | 0.29155 | 0.29155 | 0.0 | 81.32 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 5.95 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.20 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.12 Other | | 0.03367 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 553078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553078 -389.67114 -389.67114 -57.616798 155.37859 -27.966361 -300.26262 -389.67114 0 553100 -389.6718 -389.6718 10.804182 6.9733562 -18.724046 44.163236 -389.6718 0 553200 -389.67196 -389.67196 -0.25422057 -0.68668413 -0.93433091 0.85835334 -389.67196 0 553300 -389.67196 -389.67196 0.75046256 -0.46762224 1.2961449 1.422865 -389.67196 0 553400 -389.67196 -389.67196 -0.52206516 -0.79076825 -0.43393869 -0.34148856 -389.67196 0 553479 -389.67197 -389.67197 0.019874277 0.016099377 -0.0002758112 0.043799265 -389.67197 0 Loop time of 0.32899 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.671138772 -389.67196503 -389.67196503 Force two-norm initial, final = 0.42018 0.000116899 Force max component initial, final = 0.362428 5.28719e-05 Final line search alpha, max atom move = 1 5.28719e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26672 | 0.26672 | 0.26672 | 0.0 | 81.07 Neigh | 0.01961 | 0.01961 | 0.01961 | 0.0 | 5.96 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 3.24 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.13 Other | | 0.03149 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553479 -389.68296 -389.68296 0.67314013 112.50345 -20.28467 -90.199356 -389.68296 0 553500 -389.68299 -389.68299 -11.828664 -8.2393479 -14.00724 -13.239405 -389.68299 0 553600 -389.683 -389.683 0.021747664 0.034705692 0.028469023 0.0020682754 -389.683 0 553700 -389.683 -389.683 -0.0029659142 0.0059824086 -0.022571657 0.007691506 -389.683 0 553800 -389.683 -389.683 -0.018398577 -0.0087368286 -0.032057343 -0.014401559 -389.683 0 553900 -389.683 -389.683 -2.6925893e-05 -0.0002474077 9.6565206e-05 7.006482e-05 -389.683 0 554000 -389.683 -389.683 -9.3793821e-09 2.1871089e-08 1.0228435e-07 -1.5229359e-07 -389.683 0 554100 -389.683 -389.683 -2.7293775e-10 -1.4003166e-09 5.0779854e-09 -4.4964821e-09 -389.683 0 554129 -389.683 -389.683 -6.425704e-10 -3.5496099e-09 2.0044543e-10 1.4214532e-09 -389.683 0 Loop time of 0.721974 on 1 procs for 650 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.682962524 -389.683000648 -389.683000648 Force two-norm initial, final = 0.176109 8.97386e-12 Force max component initial, final = 0.135778 4.28356e-12 Final line search alpha, max atom move = 1 4.28356e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62505 | 0.62505 | 0.62505 | 0.0 | 86.58 Neigh | 0.0083182 | 0.0083182 | 0.0083182 | 0.0 | 1.15 Comm | 0.027361 | 0.027361 | 0.027361 | 0.0 | 3.79 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.06052 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 554129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554129 -389.66304 -389.66304 51.937995 35.204027 -17.34724 137.9572 -389.66304 0 554200 -389.66348 -389.66348 1.7641484 1.6911781 -0.6701243 4.2713915 -389.66348 0 554300 -389.66348 -389.66348 -0.3903495 -0.74780689 0.5494752 -0.9727168 -389.66348 0 554400 -389.66348 -389.66348 1.2027601 1.596088 1.6024455 0.40974685 -389.66348 0 554500 -389.66348 -389.66348 -0.14703219 0.0057701768 0.07151615 -0.5183829 -389.66348 0 554600 -389.66348 -389.66348 0.13078065 0.21085248 0.20591113 -0.024421678 -389.66348 0 554700 -389.66348 -389.66348 0.015168451 -0.015410725 0.0063181111 0.054597967 -389.66348 0 554800 -389.66348 -389.66348 -0.01008121 -0.0092819758 -0.014132947 -0.006828706 -389.66348 0 554900 -389.66348 -389.66348 1.7285505e-06 -1.0270393e-05 -8.0356261e-06 2.3491671e-05 -389.66348 0 555000 -389.66348 -389.66348 -1.2668955e-08 -1.0625308e-08 -2.0421756e-08 -6.9598006e-09 -389.66348 0 555077 -389.66348 -389.66348 -8.9214184e-09 -4.8876271e-09 -1.0157289e-08 -1.1719339e-08 -389.66348 0 Loop time of 0.846893 on 1 procs for 948 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.663039444 -389.663483771 -389.663483771 Force two-norm initial, final = 0.195367 1.97692e-11 Force max component initial, final = 0.166496 1.41436e-11 Final line search alpha, max atom move = 1 1.41436e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71315 | 0.71315 | 0.71315 | 0.0 | 84.21 Neigh | 0.018824 | 0.018824 | 0.018824 | 0.0 | 2.22 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 2.65 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.11 Other | | 0.09136 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 555077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555077 -389.61149 -389.61149 106.95368 -46.453941 -11.798938 379.11391 -389.61149 0 555100 -389.61338 -389.61338 -12.482241 -30.545795 -2.8259996 -4.0749273 -389.61338 0 555200 -389.61354 -389.61354 0.17663023 0.63123718 0.55978965 -0.66113614 -389.61354 0 555300 -389.61354 -389.61354 0.47729479 0.24634011 0.73885403 0.44669025 -389.61354 0 555400 -389.61354 -389.61354 -0.027403764 -0.22725637 0.13242923 0.012615844 -389.61354 0 555500 -389.61354 -389.61354 0.011806002 0.01720037 0.0094692271 0.0087484087 -389.61354 0 555600 -389.61354 -389.61354 0.00014067679 0.00012450591 0.00012057919 0.00017694527 -389.61354 0 555700 -389.61354 -389.61354 1.1097473e-06 1.711353e-06 1.777798e-06 -1.5990916e-07 -389.61354 0 555800 -389.61354 -389.61354 1.9263939e-08 -7.4095863e-09 1.7619269e-08 4.7582134e-08 -389.61354 0 555900 -389.61354 -389.61354 1.5243478e-09 1.0587774e-09 2.3200706e-09 1.1941956e-09 -389.61354 0 555905 -389.61354 -389.61354 -2.9478909e-09 -4.5100858e-09 -9.8357216e-10 -3.3500146e-09 -389.61354 0 Loop time of 0.952576 on 1 procs for 828 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611492703 -389.613538749 -389.613538749 Force two-norm initial, final = 0.497225 7.63976e-12 Force max component initial, final = 0.457579 5.44498e-12 Final line search alpha, max atom move = 1 5.44498e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80692 | 0.80692 | 0.80692 | 0.0 | 84.71 Neigh | 0.05537 | 0.05537 | 0.05537 | 0.0 | 5.81 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.27 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.10 Other | | 0.0676 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 555905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555905 -389.53502 -389.53502 183.88665 -85.10574 7.8506269 628.91507 -389.53502 0 556000 -389.53946 -389.53946 43.622988 22.509511 74.86745 33.492004 -389.53946 0 556100 -389.5395 -389.5395 1.6358154 4.7322587 -0.74616518 0.92135267 -389.5395 0 556200 -389.5395 -389.5395 0.78286807 1.2290978 0.98592667 0.13357976 -389.5395 0 556300 -389.5395 -389.5395 -0.26701529 0.31179233 -1.5653061 0.45246786 -389.5395 0 556400 -389.5395 -389.5395 0.051576866 0.091082816 0.025064061 0.038583721 -389.5395 0 556498 -389.5395 -389.5395 -0.00081534576 -0.0021206017 -0.0023853184 0.0020598828 -389.5395 0 Loop time of 0.522885 on 1 procs for 593 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 = -389.535019351 -389.539504155 -389.539504155 Force two-norm initial, final = 0.811142 5.98246e-06 Force max component initial, final = 0.759218 2.88032e-06 Final line search alpha, max atom move = 1 2.88032e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42009 | 0.42009 | 0.42009 | 0.0 | 80.34 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 6.98 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 3.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.12 Other | | 0.04866 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 556498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556498 -389.446 -389.446 265.23961 -71.487459 32.694303 834.512 -389.446 0 556500 -389.44633 -389.44633 68.131321 181.17923 155.92391 -132.70917 -389.44633 0 556600 -389.45284 -389.45284 -26.217186 -68.993324 -25.226215 15.56798 -389.45284 0 556700 -389.45287 -389.45287 -0.17488716 0.41666454 -0.38212896 -0.55919707 -389.45287 0 556800 -389.45287 -389.45287 0.19741701 0.1142926 -0.57987639 1.0578348 -389.45287 0 556900 -389.45287 -389.45287 -0.42724602 -0.48578034 -0.3076578 -0.48829994 -389.45287 0 556994 -389.45288 -389.45288 0.024319911 0.019647039 0.045226781 0.0080859116 -389.45288 0 Loop time of 0.426435 on 1 procs for 496 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445998221 -389.452875001 -389.452875001 Force two-norm initial, final = 1.06098 6.29222e-05 Force max component initial, final = 1.00773 5.46371e-05 Final line search alpha, max atom move = 1 5.46371e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33743 | 0.33743 | 0.33743 | 0.0 | 79.13 Neigh | 0.033748 | 0.033748 | 0.033748 | 0.0 | 7.91 Comm | 0.01415 | 0.01415 | 0.01415 | 0.0 | 3.32 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.04049 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 556994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556994 -389.35791 -389.35791 311.83417 -37.452538 44.950563 928.00449 -389.35791 0 557000 -389.36282 -389.36282 -11.840444 -14.964001 18.619839 -39.17717 -389.36282 0 557100 -389.36582 -389.36582 8.8311138 27.029791 -1.1284414 0.59199166 -389.36582 0 557200 -389.36585 -389.36585 -0.60209003 -1.6000608 -0.47056698 0.26435774 -389.36585 0 557300 -389.36585 -389.36585 -1.1425532 -1.6249962 -0.39176096 -1.4109025 -389.36585 0 557400 -389.36585 -389.36585 -0.56908514 -1.3559644 0.46174486 -0.81303589 -389.36585 0 557500 -389.36585 -389.36585 -0.048537035 -0.016102467 -0.066461971 -0.063046666 -389.36585 0 557600 -389.36585 -389.36585 -0.00038009607 -0.00031516292 -0.00065516187 -0.00016996343 -389.36585 0 557700 -389.36585 -389.36585 -6.353595e-05 -6.4585644e-05 -6.3573562e-05 -6.2448645e-05 -389.36585 0 557800 -389.36585 -389.36585 1.0374888e-07 2.4497494e-07 -1.494558e-07 2.157275e-07 -389.36585 0 557867 -389.36585 -389.36585 8.5587731e-09 6.4471799e-09 1.1672246e-08 7.5568933e-09 -389.36585 0 Loop time of 0.983701 on 1 procs for 873 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3579064 -389.365854605 -389.365854605 Force two-norm initial, final = 1.17153 3.09695e-11 Force max component initial, final = 1.12114 1.41087e-11 Final line search alpha, max atom move = 1 1.41087e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76599 | 0.76599 | 0.76599 | 0.0 | 77.87 Neigh | 0.053814 | 0.053814 | 0.053814 | 0.0 | 5.47 Comm | 0.036806 | 0.036806 | 0.036806 | 0.0 | 3.74 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.09 Other | | 0.126 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 141 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 : 557867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557867 -389.33594 -389.33594 152.66508 47.009835 1.5490529 409.43635 -389.33594 0 557900 -389.33712 -389.33712 -7.1447373 -12.582597 7.873883 -16.725498 -389.33712 0 558000 -389.33731 -389.33731 -1.5926877 -1.4461257 0.40244374 -3.7343812 -389.33731 0 558100 -389.33731 -389.33731 1.1699877 -0.23945746 2.1885283 1.5608921 -389.33731 0 558200 -389.33731 -389.33731 -0.097504446 0.51192833 -0.30453039 -0.49991129 -389.33731 0 558300 -389.33731 -389.33731 0.005529094 0.0019841921 0.02944953 -0.01484644 -389.33731 0 558400 -389.33731 -389.33731 0.00011580693 -0.0012361328 0.00068088152 0.00090267207 -389.33731 0 558419 -389.33731 -389.33731 -0.00018300522 -0.00036195799 -0.00020076957 1.3711902e-05 -389.33731 0 Loop time of 0.709429 on 1 procs for 552 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335937947 -389.337314904 -389.337314904 Force two-norm initial, final = 0.513759 1.10192e-06 Force max component initial, final = 0.494923 4.37644e-07 Final line search alpha, max atom move = 1 4.37644e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57674 | 0.57674 | 0.57674 | 0.0 | 81.30 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 3.88 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 2.15 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.08921 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 558419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558419 -389.25255 -389.25255 305.54764 -4.0064782 35.766905 884.8825 -389.25255 0 558500 -389.25965 -389.25965 -40.227188 -44.930071 -44.206062 -31.545431 -389.25965 0 558600 -389.25976 -389.25976 -0.3109611 -0.93000907 -0.00019685723 -0.0026773685 -389.25976 0 558700 -389.25976 -389.25976 -0.11242245 -0.08496437 0.52843855 -0.78074152 -389.25976 0 558800 -389.25976 -389.25976 0.25958677 0.076632639 0.34271217 0.35941551 -389.25976 0 558900 -389.25976 -389.25976 0.0057465467 0.0077598429 0.0046668018 0.0048129954 -389.25976 0 558930 -389.25976 -389.25976 1.3891014e-06 0.00013405641 -6.8661209e-05 -6.12279e-05 -389.25976 0 Loop time of 0.881828 on 1 procs for 511 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252550463 -389.259764885 -389.259764885 Force two-norm initial, final = 1.11649 2.63406e-07 Force max component initial, final = 1.06992 1.6218e-07 Final line search alpha, max atom move = 1 1.6218e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68971 | 0.68971 | 0.68971 | 0.0 | 78.21 Neigh | 0.086047 | 0.086047 | 0.086047 | 0.0 | 9.76 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 1.65 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.09089 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 558930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558930 -389.18705 -389.18705 226.43559 -60.480273 -6.8229215 746.60995 -389.18705 0 559000 -389.19207 -389.19207 -10.742771 78.526058 -113.56517 2.810802 -389.19207 0 559100 -389.19221 -389.19221 -1.5885348 -1.3757403 -1.7623217 -1.6275423 -389.19221 0 559200 -389.19221 -389.19221 1.4957556 2.2322068 0.49324444 1.7618155 -389.19221 0 559300 -389.19221 -389.19221 0.41062827 -0.06060548 0.82193837 0.47055192 -389.19221 0 559400 -389.19221 -389.19221 0.18113943 0.37864118 0.10899709 0.055780027 -389.19221 0 559500 -389.19221 -389.19221 0.024813681 0.0082551176 0.050835718 0.015350208 -389.19221 0 559523 -389.19221 -389.19221 -0.035611911 -0.061749148 0.0017673387 -0.046853924 -389.19221 0 Loop time of 0.932635 on 1 procs for 593 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187048188 -389.192211473 -389.192211473 Force two-norm initial, final = 0.945432 9.53221e-05 Force max component initial, final = 0.903215 7.47347e-05 Final line search alpha, max atom move = 1 7.47347e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73107 | 0.73107 | 0.73107 | 0.0 | 78.39 Neigh | 0.12108 | 0.12108 | 0.12108 | 0.0 | 12.98 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 1.68 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.0641 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 559523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559523 -389.13015 -389.13015 136.17483 -129.905 -51.047178 589.47667 -389.13015 0 559600 -389.13343 -389.13343 15.780951 -12.189059 44.478172 15.05374 -389.13343 0 559700 -389.13347 -389.13347 -1.3628181 -3.6782548 0.32259308 -0.73279266 -389.13347 0 559800 -389.13347 -389.13347 2.7333959 5.7731187 1.8010877 0.62598114 -389.13347 0 559900 -389.13347 -389.13347 1.3481526 2.8512153 1.2230601 -0.029817737 -389.13347 0 560000 -389.13347 -389.13347 0.45308128 -0.99999463 0.7680632 1.5911753 -389.13347 0 560100 -389.13347 -389.13347 0.23079609 0.21290917 0.75346117 -0.27398208 -389.13347 0 560200 -389.13347 -389.13347 0.092534545 0.10004741 0.010619244 0.16693698 -389.13347 0 560300 -389.13347 -389.13347 0.0086072773 0.081628697 0.017907544 -0.073714409 -389.13347 0 560400 -389.13347 -389.13347 0.0010390017 -0.0033519719 0.002973626 0.003495351 -389.13347 0 560500 -389.13347 -389.13347 -4.8135827e-06 1.3696922e-05 -5.3608738e-06 -2.2776796e-05 -389.13347 0 560600 -389.13347 -389.13347 5.7770129e-07 4.8474279e-07 3.4239063e-08 1.214122e-06 -389.13347 0 560699 -389.13347 -389.13347 6.0575172e-09 3.7283208e-08 2.0533212e-08 -3.9643868e-08 -389.13347 0 Loop time of 1.44373 on 1 procs for 1176 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130146381 -389.133470092 -389.133470092 Force two-norm initial, final = 0.765016 7.09324e-11 Force max component initial, final = 0.713413 4.79755e-11 Final line search alpha, max atom move = 1 4.79755e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 81.87 Neigh | 0.07587 | 0.07587 | 0.07587 | 0.0 | 5.26 Comm | 0.051813 | 0.051813 | 0.051813 | 0.0 | 3.59 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.09 Other | | 0.1326 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 560699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560699 -389.08128 -389.08128 92.017903 -118.84455 -68.035489 462.93374 -389.08128 0 560700 -389.08137 -389.08137 -71.278583 -64.843699 -57.964909 -91.027141 -389.08137 0 560800 -389.08341 -389.08341 -1.8429221 -0.41613801 2.0425538 -7.1551821 -389.08341 0 560900 -389.08343 -389.08343 -1.7876543 -1.8783682 -3.6820446 0.19744994 -389.08343 0 561000 -389.08343 -389.08343 -0.057126748 -0.071975764 -0.16665375 0.067249271 -389.08343 0 561100 -389.08343 -389.08343 0.064302329 -0.12179904 0.16989364 0.14481239 -389.08343 0 561200 -389.08343 -389.08343 0.00045211731 -0.0010917779 0.00054727702 0.0019008528 -389.08343 0 561300 -389.08343 -389.08343 1.6160725e-06 1.3538111e-06 -6.3304773e-07 4.1274542e-06 -389.08343 0 561400 -389.08343 -389.08343 1.5039103e-06 1.9869086e-06 6.4868698e-07 1.8761355e-06 -389.08343 0 561442 -389.08343 -389.08343 -2.1159174e-08 -1.8708484e-08 -2.1928839e-08 -2.2840199e-08 -389.08343 0 Loop time of 0.624289 on 1 procs for 743 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081279939 -389.083433996 -389.083433996 Force two-norm initial, final = 0.610658 6.66124e-11 Force max component initial, final = 0.56042 2.76482e-11 Final line search alpha, max atom move = 1 2.76482e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 84.53 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 3.79 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.86 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.12 Other | | 0.05417 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 561442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561442 -389.04287 -389.04287 91.570868 -30.743414 -60.86632 366.32234 -389.04287 0 561500 -389.04426 -389.04426 3.6066931 9.927587 -1.7526374 2.6451297 -389.04426 0 561600 -389.04429 -389.04429 1.2993515 3.1349923 2.712949 -1.9498868 -389.04429 0 561700 -389.04429 -389.04429 0.32677676 0.53119622 0.25397661 0.19515746 -389.04429 0 561800 -389.04429 -389.04429 -0.051659851 -0.050518908 -0.044068404 -0.060392241 -389.04429 0 561900 -389.04429 -389.04429 -0.0036214903 -0.013150734 -0.0059647559 0.0082510194 -389.04429 0 561933 -389.04429 -389.04429 0.0015373221 -0.0022917533 0.001986978 0.0049167417 -389.04429 0 Loop time of 0.597127 on 1 procs for 491 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0428683 -389.044290115 -389.044290115 Force two-norm initial, final = 0.473468 7.51345e-06 Force max component initial, final = 0.443557 5.95327e-06 Final line search alpha, max atom move = 1 5.95327e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44915 | 0.44915 | 0.44915 | 0.0 | 75.22 Neigh | 0.070817 | 0.070817 | 0.070817 | 0.0 | 11.86 Comm | 0.015227 | 0.015227 | 0.015227 | 0.0 | 2.55 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.10 Other | | 0.06124 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 561933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561933 -389.01758 -389.01758 97.390734 64.295537 -47.610822 275.48749 -389.01758 0 562000 -389.01841 -389.01841 -5.3191232 -21.921728 -2.2572918 8.2216503 -389.01841 0 562100 -389.01843 -389.01843 0.58332398 2.0021531 -0.10132423 -0.1508569 -389.01843 0 562200 -389.01843 -389.01843 -0.0025611892 -0.0073752043 0.0036740746 -0.0039824379 -389.01843 0 562231 -389.01843 -389.01843 0.0035468185 -0.0084768059 0.0091603733 0.0099568882 -389.01843 0 Loop time of 0.275076 on 1 procs for 298 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017581246 -389.018429817 -389.018429817 Force two-norm initial, final = 0.364354 2.01695e-05 Force max component initial, final = 0.333637 1.20588e-05 Final line search alpha, max atom move = 1 1.20588e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21226 | 0.21226 | 0.21226 | 0.0 | 77.16 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 9.64 Comm | 0.0095687 | 0.0095687 | 0.0095687 | 0.0 | 3.48 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.13 Other | | 0.02631 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 562231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562231 -389.00501 -389.00501 75.627775 92.9084 -37.320932 171.29586 -389.00501 0 562300 -389.00535 -389.00535 3.2498447 -6.3190182 1.3013228 14.767229 -389.00535 0 562400 -389.00535 -389.00535 -0.50760149 -0.16448262 -1.5703699 0.21204804 -389.00535 0 562500 -389.00535 -389.00535 -0.164796 0.68400405 -1.9475104 0.76911839 -389.00535 0 562600 -389.00535 -389.00535 -0.08097358 -0.3925552 -0.63843752 0.78807198 -389.00535 0 562700 -389.00535 -389.00535 0.0027287324 0.013570355 0.0050777814 -0.010461939 -389.00535 0 562746 -389.00535 -389.00535 0.0030326557 0.009732896 0.00078353983 -0.0014184688 -389.00535 0 Loop time of 0.447425 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005005389 -389.005354824 -389.005354824 Force two-norm initial, final = 0.250223 1.27599e-05 Force max component initial, final = 0.207491 1.17903e-05 Final line search alpha, max atom move = 1 1.17903e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36812 | 0.36812 | 0.36812 | 0.0 | 82.27 Neigh | 0.018495 | 0.018495 | 0.018495 | 0.0 | 4.13 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 3.26 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.13 Other | | 0.04554 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 562746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562746 -389.0014 -389.0014 26.282455 44.921271 -23.627965 57.55406 -389.0014 0 562800 -389.00144 -389.00144 -1.0186472 0.3208647 0.90958195 -4.2863884 -389.00144 0 562900 -389.00145 -389.00145 0.092249989 -0.28921217 0.031141148 0.53482099 -389.00145 0 563000 -389.00145 -389.00145 -0.00098555598 -0.0013193375 -0.00021789558 -0.0014194349 -389.00145 0 563100 -389.00145 -389.00145 6.3730145e-07 5.8517842e-08 1.1545487e-06 6.988378e-07 -389.00145 0 563200 -389.00145 -389.00145 -1.4584842e-09 -3.1418988e-09 5.8409471e-10 -1.8176484e-09 -389.00145 0 563280 -389.00145 -389.00145 -6.6119603e-09 -9.994771e-09 -8.4427006e-09 -1.3984092e-09 -389.00145 0 Loop time of 0.624644 on 1 procs for 534 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001400854 -389.001445822 -389.001445822 Force two-norm initial, final = 0.0962557 1.60258e-11 Force max component initial, final = 0.0697246 1.21085e-11 Final line search alpha, max atom move = 1 1.21085e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54547 | 0.54547 | 0.54547 | 0.0 | 87.32 Neigh | 0.0091541 | 0.0091541 | 0.0091541 | 0.0 | 1.47 Comm | 0.01367 | 0.01367 | 0.01367 | 0.0 | 2.19 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.11 Other | | 0.0556 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563280 -389.00425 -389.00425 -26.7657 -20.801801 -6.9620836 -52.533216 -389.00425 0 563300 -389.00428 -389.00428 0.15863635 -1.4102344 2.867285 -0.98114154 -389.00428 0 563400 -389.00428 -389.00428 0.47524334 1.4953661 -1.1732429 1.1036068 -389.00428 0 563500 -389.00428 -389.00428 0.010418931 0.0097849524 -0.014175215 0.035647055 -389.00428 0 563554 -389.00428 -389.00428 0.017224398 0.0062980106 0.079131228 -0.033756043 -389.00428 0 Loop time of 0.318079 on 1 procs for 274 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004253666 -389.004283394 -389.004283394 Force two-norm initial, final = 0.0715149 0.000116593 Force max component initial, final = 0.063645 9.58647e-05 Final line search alpha, max atom move = 1 9.58647e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2801 | 0.2801 | 0.2801 | 0.0 | 88.06 Neigh | 0.0078444 | 0.0078444 | 0.0078444 | 0.0 | 2.47 Comm | 0.0071404 | 0.0071404 | 0.0071404 | 0.0 | 2.24 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.10 Other | | 0.02264 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 563554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563554 -389.01572 -389.01572 -74.865533 -69.53987 7.7990796 -162.85581 -389.01572 0 563600 -389.01602 -389.01602 -40.547231 -25.154056 -46.267557 -50.220081 -389.01602 0 563700 -389.01604 -389.01604 -0.32849437 -0.34664027 -0.3492013 -0.28964155 -389.01604 0 563800 -389.01604 -389.01604 0.073604994 0.098010112 0.085925414 0.036879455 -389.01604 0 563900 -389.01604 -389.01604 0.17790411 0.26275461 0.081962373 0.18899535 -389.01604 0 564000 -389.01604 -389.01604 0.00069170339 -0.00050398258 0.0015307203 0.0010483725 -389.01604 0 564100 -389.01604 -389.01604 6.0219326e-05 5.9063191e-05 6.6189828e-05 5.5404958e-05 -389.01604 0 564121 -389.01604 -389.01604 -0.000141223 0.00018224201 -0.00024283739 -0.00036307363 -389.01604 0 Loop time of 0.600296 on 1 procs for 567 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015723205 -389.016039294 -389.016039294 Force two-norm initial, final = 0.223411 5.80577e-07 Force max component initial, final = 0.197294 4.39835e-07 Final line search alpha, max atom move = 1 4.39835e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51717 | 0.51717 | 0.51717 | 0.0 | 86.15 Neigh | 0.025214 | 0.025214 | 0.025214 | 0.0 | 4.20 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.42 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.11 Other | | 0.04263 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 564121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564121 -389.04001 -389.04001 -100.93149 -57.022646 18.093241 -263.86508 -389.04001 0 564200 -389.04084 -389.04084 0.23704283 -4.840261 9.1462209 -3.5948314 -389.04084 0 564300 -389.04085 -389.04085 0.54612543 0.1144178 0.86071005 0.66324844 -389.04085 0 564400 -389.04085 -389.04085 0.033767367 0.010082679 -0.086715124 0.17793455 -389.04085 0 564500 -389.04085 -389.04085 -0.0017198254 -0.0016532658 -0.0022270045 -0.0012792058 -389.04085 0 564600 -389.04085 -389.04085 9.6756194e-06 0.00025731525 -0.0001946 -3.3688388e-05 -389.04085 0 564700 -389.04085 -389.04085 9.8354913e-06 9.6147947e-06 8.1073057e-06 1.1784374e-05 -389.04085 0 564800 -389.04085 -389.04085 2.3857005e-07 1.7079691e-07 1.862437e-07 3.5866954e-07 -389.04085 0 564804 -389.04085 -389.04085 -1.1629915e-08 -2.1714246e-08 -1.9513713e-08 6.3382144e-09 -389.04085 0 Loop time of 0.917256 on 1 procs for 683 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040011236 -389.04084897 -389.04084897 Force two-norm initial, final = 0.342708 5.627e-11 Force max component initial, final = 0.319617 2.62979e-11 Final line search alpha, max atom move = 1 2.62979e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77934 | 0.77934 | 0.77934 | 0.0 | 84.96 Neigh | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.90 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.29 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.08025 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 47 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 : 564804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564804 -389.07847 -389.07847 -87.65324 32.631541 31.167265 -326.75853 -389.07847 0 564900 -389.07974 -389.07974 -35.962405 -34.937244 -36.502099 -36.447872 -389.07974 0 565000 -389.07981 -389.07981 -0.47616361 -0.091588857 -1.3954113 0.058509331 -389.07981 0 565100 -389.07981 -389.07981 0.090139366 0.44645524 0.08448578 -0.26052292 -389.07981 0 565200 -389.07981 -389.07981 -0.068467507 -0.035978736 -0.28430575 0.11488197 -389.07981 0 565300 -389.07981 -389.07981 -0.021415343 -0.0050417256 0.029703002 -0.088907306 -389.07981 0 565356 -389.07981 -389.07981 -0.011117112 -0.016307279 -0.031152735 0.014108678 -389.07981 0 Loop time of 0.512772 on 1 procs for 552 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078466978 -389.079809016 -389.079809016 Force two-norm initial, final = 0.420142 4.73043e-05 Force max component initial, final = 0.395714 3.77184e-05 Final line search alpha, max atom move = 1 3.77184e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36987 | 0.36987 | 0.36987 | 0.0 | 72.13 Neigh | 0.085339 | 0.085339 | 0.085339 | 0.0 | 16.64 Comm | 0.01733 | 0.01733 | 0.01733 | 0.0 | 3.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.11 Other | | 0.0396 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 208 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565356 -389.12827 -389.12827 -61.858856 136.69158 42.498757 -364.7669 -389.12827 0 565400 -389.12993 -389.12993 -3.9222421 -10.854403 -68.066049 67.153726 -389.12993 0 565500 -389.13006 -389.13006 3.0603345 0.92300657 3.879501 4.378496 -389.13006 0 565600 -389.13008 -389.13008 -1.5331737 -1.2131254 -1.6086453 -1.7777504 -389.13008 0 565700 -389.13008 -389.13008 1.1540574 1.5051083 1.2071149 0.74994911 -389.13008 0 565800 -389.13008 -389.13008 0.034540419 -0.12486398 0.29181978 -0.063334549 -389.13008 0 565900 -389.13008 -389.13008 0.00083916971 -0.0069653805 0.013082747 -0.0035998573 -389.13008 0 566000 -389.13008 -389.13008 4.4142243e-05 -3.7811209e-05 -5.0466106e-05 0.00022070404 -389.13008 0 566100 -389.13008 -389.13008 5.4793586e-06 6.0042058e-06 5.863541e-06 4.570329e-06 -389.13008 0 566141 -389.13008 -389.13008 -2.1772788e-08 -3.0253081e-08 -2.3644558e-08 -1.1420725e-08 -389.13008 0 Loop time of 0.631902 on 1 procs for 785 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 = -389.128271421 -389.130075949 -389.130075949 Force two-norm initial, final = 0.499225 7.26412e-11 Force max component initial, final = 0.441647 3.66197e-11 Final line search alpha, max atom move = 1 3.66197e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50531 | 0.50531 | 0.50531 | 0.0 | 79.97 Neigh | 0.048593 | 0.048593 | 0.048593 | 0.0 | 7.69 Comm | 0.020514 | 0.020514 | 0.020514 | 0.0 | 3.25 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.05657 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 126 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 : 566141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566141 -389.18562 -389.18562 -71.903307 172.10582 35.46527 -423.28101 -389.18562 0 566200 -389.18801 -389.18801 4.11059 -12.148256 18.258364 6.2216618 -389.18801 0 566300 -389.18813 -389.18813 0.48970617 -0.00039210758 1.6732769 -0.20376627 -389.18813 0 566400 -389.18813 -389.18813 0.078054633 -0.8286789 -0.54268792 1.6055307 -389.18813 0 566500 -389.18813 -389.18813 0.48946564 0.4249161 0.50856595 0.53491489 -389.18813 0 566600 -389.18813 -389.18813 -0.00026875755 -0.00036870683 -0.00017278924 -0.00026477658 -389.18813 0 566700 -389.18813 -389.18813 5.9737285e-07 -2.6338735e-06 -2.9148533e-06 7.3408453e-06 -389.18813 0 566800 -389.18813 -389.18813 4.5274139e-07 5.6961989e-07 1.0387728e-06 -2.5016849e-07 -389.18813 0 566900 -389.18813 -389.18813 -3.4503582e-09 -2.4802196e-09 -3.9918638e-09 -3.8789913e-09 -389.18813 0 566921 -389.18813 -389.18813 -2.7768589e-09 -8.8841091e-09 9.1186791e-09 -8.5651469e-09 -389.18813 0 Loop time of 0.601824 on 1 procs for 780 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185624239 -389.188126163 -389.188126163 Force two-norm initial, final = 0.584506 1.91076e-11 Force max component initial, final = 0.512394 1.10363e-11 Final line search alpha, max atom move = 1 1.10363e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50191 | 0.50191 | 0.50191 | 0.0 | 83.40 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 4.35 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.05456 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 566921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566921 -389.24898 -389.24898 -146.90412 103.36846 1.8032665 -545.88409 -389.24898 0 567000 -389.25272 -389.25272 1.4771968 2.4910823 -2.9213448 4.8618528 -389.25272 0 567100 -389.25283 -389.25283 3.0971346 -0.76797647 6.6674978 3.3918824 -389.25283 0 567200 -389.25283 -389.25283 -0.28504289 -0.24118516 -0.15142691 -0.4625166 -389.25283 0 567300 -389.25283 -389.25283 0.11578845 0.10236995 0.071504885 0.17349053 -389.25283 0 567355 -389.25283 -389.25283 -0.019202113 0.024408879 -0.027732295 -0.054282922 -389.25283 0 Loop time of 0.350097 on 1 procs for 434 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 = -389.248976104 -389.252832422 -389.252832422 Force two-norm initial, final = 0.70796 0.000110673 Force max component initial, final = 0.660666 6.56998e-05 Final line search alpha, max atom move = 1 6.56998e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27579 | 0.27579 | 0.27579 | 0.0 | 78.78 Neigh | 0.032126 | 0.032126 | 0.032126 | 0.0 | 9.18 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 3.24 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03037 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 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 : 567355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567355 -389.31997 -389.31997 -255.20182 1.7873087 -36.928938 -730.46383 -389.31997 0 567400 -389.32567 -389.32567 5.0653787 -3.980249 8.0675274 11.108858 -389.32567 0 567500 -389.32604 -389.32604 -0.71672312 2.6303586 -6.1932023 1.4126744 -389.32604 0 567600 -389.32606 -389.32606 0.32745516 0.12207293 -0.23331317 1.0936057 -389.32606 0 567700 -389.32606 -389.32606 0.51960796 -0.33080255 1.430516 0.4591104 -389.32606 0 567800 -389.32606 -389.32606 -0.030690258 -0.049863814 -0.062032022 0.019825063 -389.32606 0 567900 -389.32606 -389.32606 -0.013755474 -0.01819367 -0.0092014138 -0.013871339 -389.32606 0 568000 -389.32606 -389.32606 -0.00076623686 0.00012772013 -0.00054086946 -0.0018855613 -389.32606 0 568071 -389.32606 -389.32606 2.0940046e-07 -2.3609924e-05 2.4051891e-05 1.8623417e-07 -389.32606 0 Loop time of 0.679724 on 1 procs for 716 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319974979 -389.326056136 -389.326056136 Force two-norm initial, final = 0.923016 7.45291e-08 Force max component initial, final = 0.883764 2.90856e-08 Final line search alpha, max atom move = 1 2.90856e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55186 | 0.55186 | 0.55186 | 0.0 | 81.19 Neigh | 0.05118 | 0.05118 | 0.05118 | 0.0 | 7.53 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 3.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.05534 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568071 -389.40122 -389.40122 -336.66584 -45.925337 -52.597132 -911.47506 -389.40122 0 568100 -389.40837 -389.40837 -115.90976 -263.66237 -153.41139 69.344493 -389.40837 0 568200 -389.40953 -389.40953 8.0383335 8.99399 9.2312449 5.8897657 -389.40953 0 568300 -389.40968 -389.40968 -5.3605893 9.7089922 -11.096555 -14.694205 -389.40968 0 568400 -389.40969 -389.40969 -0.5521912 -0.44230239 -0.66542707 -0.54884413 -389.40969 0 568500 -389.40969 -389.40969 0.01592854 0.028209188 0.049645926 -0.030069495 -389.40969 0 568600 -389.40969 -389.40969 0.059393346 0.06276914 0.23536651 -0.11995561 -389.40969 0 568700 -389.40969 -389.40969 0.067282882 0.20139327 -0.10257077 0.10302614 -389.40969 0 568800 -389.40969 -389.40969 -0.0045731615 -0.054356579 0.040018223 0.00061887122 -389.40969 0 568900 -389.40969 -389.40969 -1.2895906e-05 -0.00090813305 -0.00023250222 0.0011019476 -389.40969 0 568992 -389.40969 -389.40969 -1.8990081e-05 -1.7956819e-05 1.1910628e-06 -4.0204486e-05 -389.40969 0 Loop time of 0.773296 on 1 procs for 921 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 = -389.401222025 -389.409686862 -389.409686862 Force two-norm initial, final = 1.14421 5.5264e-08 Force max component initial, final = 1.1022 4.86179e-08 Final line search alpha, max atom move = 1 4.86179e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59952 | 0.59952 | 0.59952 | 0.0 | 77.53 Neigh | 0.079529 | 0.079529 | 0.079529 | 0.0 | 10.28 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 3.33 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.06741 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 198 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 : 568992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568992 -389.49155 -389.49155 -349.3787 -26.701765 -36.548399 -984.88595 -389.49155 0 569000 -389.49773 -389.49773 68.751024 -189.74199 476.69669 -80.701625 -389.49773 0 569100 -389.50061 -389.50061 -29.373099 -7.1513031 -44.318659 -36.649334 -389.50061 0 569200 -389.50065 -389.50065 -0.15045064 1.8825796 10.367691 -12.701623 -389.50065 0 569300 -389.50065 -389.50065 -1.2402251 0.61143307 -3.486392 -0.8457165 -389.50065 0 569400 -389.50065 -389.50065 -0.053236504 -0.11991968 0.27786203 -0.31765186 -389.50065 0 569500 -389.50065 -389.50065 -0.0035586692 -0.011828491 -0.00064062186 0.0017931049 -389.50065 0 569600 -389.50065 -389.50065 -0.00065442882 -0.0031538637 -0.0043556652 0.0055462424 -389.50065 0 569700 -389.50065 -389.50065 -9.4253451e-05 -0.0011712883 0.00071236129 0.00017616667 -389.50065 0 569800 -389.50065 -389.50065 9.0182134e-07 -2.6345581e-06 2.1232289e-06 3.2167933e-06 -389.50065 0 569864 -389.50065 -389.50065 4.6109011e-08 3.447822e-08 7.779804e-08 2.6050772e-08 -389.50065 0 Loop time of 0.734302 on 1 procs for 872 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491548036 -389.50065376 -389.50065376 Force two-norm initial, final = 1.23054 1.08345e-10 Force max component initial, final = 1.19021 9.396e-11 Final line search alpha, max atom move = 1 9.396e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60871 | 0.60871 | 0.60871 | 0.0 | 82.90 Neigh | 0.04115 | 0.04115 | 0.04115 | 0.0 | 5.60 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.06183 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 112 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 : 569864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569864 -389.58148 -389.58148 -301.54959 1.1353123 -3.1703588 -902.61373 -389.58148 0 569900 -389.58808 -389.58808 40.858908 -26.011665 48.647383 99.941006 -389.58808 0 570000 -389.58882 -389.58882 -8.0970698 -4.1983453 6.3924123 -26.485276 -389.58882 0 570100 -389.58885 -389.58885 -0.077254894 1.2261 1.4564682 -2.9143329 -389.58885 0 570200 -389.58885 -389.58885 1.2839497 1.3042066 0.96344932 1.5841932 -389.58885 0 570300 -389.58885 -389.58885 0.013964857 0.073969064 -0.095954102 0.063879607 -389.58885 0 570400 -389.58885 -389.58885 -0.10334776 -0.43434656 0.04733373 0.076969548 -389.58885 0 570500 -389.58885 -389.58885 0.0029618779 0.008556035 -0.032449202 0.032778801 -389.58885 0 570600 -389.58885 -389.58885 -0.0011838106 -0.00058106395 -0.013248909 0.010278541 -389.58885 0 570700 -389.58885 -389.58885 8.866129e-06 0.00042099381 -0.00041382147 1.9426043e-05 -389.58885 0 570800 -389.58885 -389.58885 5.1944552e-08 7.8190665e-08 4.0128792e-08 3.7514199e-08 -389.58885 0 570900 -389.58885 -389.58885 1.7524932e-09 -1.1686774e-08 3.5767427e-08 -1.8823173e-08 -389.58885 0 570901 -389.58885 -389.58885 -9.9381617e-08 -1.3012524e-07 -8.9487774e-08 -7.8531836e-08 -389.58885 0 Loop time of 1.29494 on 1 procs for 1037 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581481112 -389.588850388 -389.588850388 Force two-norm initial, final = 1.12801 2.13435e-10 Force max component initial, final = 1.0901 1.5706e-10 Final line search alpha, max atom move = 1 1.5706e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 81.31 Neigh | 0.046255 | 0.046255 | 0.046255 | 0.0 | 3.57 Comm | 0.026804 | 0.026804 | 0.026804 | 0.0 | 2.07 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.08 Other | | 0.1676 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570901 -389.65686 -389.65686 -244.07161 -26.529998 20.214175 -725.89899 -389.65686 0 571000 -389.66153 -389.66153 -0.94693175 -2.4802579 7.2490403 -7.6095777 -389.66153 0 571100 -389.66156 -389.66156 -0.0050518355 -2.3261648 1.4186357 0.89237362 -389.66156 0 571200 -389.66157 -389.66157 1.6254712 4.5790847 -3.3683225 3.6656512 -389.66157 0 571300 -389.66157 -389.66157 -0.032245197 -0.036127874 -0.03064855 -0.029959167 -389.66157 0 571400 -389.66157 -389.66157 -0.0002019841 -0.00024038634 -0.00020267223 -0.00016289372 -389.66157 0 571500 -389.66157 -389.66157 -1.4252821e-06 -1.7513739e-06 -1.5294627e-06 -9.950096e-07 -389.66157 0 571600 -389.66157 -389.66157 -9.5972533e-10 -1.0414534e-08 -1.0042994e-08 1.7578352e-08 -389.66157 0 571610 -389.66157 -389.66157 1.7204076e-09 2.1307526e-09 -2.5294473e-09 5.5599175e-09 -389.66157 0 Loop time of 0.604339 on 1 procs for 709 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.656856133 -389.661565957 -389.661565957 Force two-norm initial, final = 0.91012 2.65099e-11 Force max component initial, final = 0.876247 6.71199e-12 Final line search alpha, max atom move = 1 6.71199e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47747 | 0.47747 | 0.47747 | 0.0 | 79.01 Neigh | 0.057246 | 0.057246 | 0.057246 | 0.0 | 9.47 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 2.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.11 Other | | 0.05078 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 571610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571610 -389.70628 -389.70628 -196.94906 -109.85376 26.319762 -507.31318 -389.70628 0 571700 -389.70845 -389.70845 12.736918 -18.953822 17.709075 39.455501 -389.70845 0 571800 -389.70847 -389.70847 1.0841836 -0.25557163 2.3262437 1.1818786 -389.70847 0 571900 -389.70848 -389.70848 -0.072952016 -0.0940388 1.7032386 -1.8280558 -389.70848 0 572000 -389.70848 -389.70848 -0.14270819 -0.0015770131 -0.0007583944 -0.42578916 -389.70848 0 572100 -389.70848 -389.70848 -0.0028329383 -0.02496097 0.012864416 0.0035977394 -389.70848 0 572200 -389.70848 -389.70848 -1.5231478e-05 0.00051194045 -0.0011292963 0.00057166138 -389.70848 0 572300 -389.70848 -389.70848 6.5138256e-05 0.00094011844 -0.0011506442 0.00040594052 -389.70848 0 572400 -389.70848 -389.70848 8.7665296e-08 1.9783493e-06 1.6752941e-06 -3.3906475e-06 -389.70848 0 572449 -389.70848 -389.70848 2.5467608e-09 -1.001993e-09 5.2485787e-09 3.3936966e-09 -389.70848 0 Loop time of 1.2798 on 1 procs for 839 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706284852 -389.708476245 -389.708476245 Force two-norm initial, final = 0.6496 3.13075e-11 Force max component initial, final = 0.612166 7.4356e-12 Final line search alpha, max atom move = 1 7.4356e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 78.85 Neigh | 0.039359 | 0.039359 | 0.039359 | 0.0 | 3.08 Comm | 0.059928 | 0.059928 | 0.059928 | 0.0 | 4.68 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.1703 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 572449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572449 -389.72309 -389.72309 -140.18232 -197.41894 36.448784 -259.5768 -389.72309 0 572500 -389.72352 -389.72352 3.4304145 7.9460311 -7.2386549 9.5838674 -389.72352 0 572600 -389.72356 -389.72356 -0.54449944 -0.088297771 -1.9544147 0.40921415 -389.72356 0 572700 -389.72356 -389.72356 -0.19705851 -0.39440376 -0.081914886 -0.1148569 -389.72356 0 572800 -389.72356 -389.72356 -0.0024404017 -0.0033474965 -0.0050104391 0.0010367304 -389.72356 0 572900 -389.72356 -389.72356 3.8122729e-05 5.8696244e-05 6.9416464e-06 4.8730297e-05 -389.72356 0 573000 -389.72356 -389.72356 -5.1647753e-08 -1.3684792e-08 -1.4604694e-07 4.7884713e-09 -389.72356 0 573039 -389.72356 -389.72356 3.3357296e-08 1.9531523e-08 4.450855e-08 3.6031814e-08 -389.72356 0 Loop time of 0.507261 on 1 procs for 590 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 = -389.723091599 -389.723558111 -389.723558111 Force two-norm initial, final = 0.402721 8.50193e-11 Force max component initial, final = 0.313144 5.36818e-11 Final line search alpha, max atom move = 1 5.36818e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40983 | 0.40983 | 0.40983 | 0.0 | 80.79 Neigh | 0.032563 | 0.032563 | 0.032563 | 0.0 | 6.42 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.12 Other | | 0.04755 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 573039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573039 -389.70589 -389.70589 -60.756154 -253.58524 58.907478 12.409301 -389.70589 0 573100 -389.70596 -389.70596 -0.37241077 -0.47395969 -0.35525679 -0.28801582 -389.70596 0 573200 -389.70596 -389.70596 0.03675904 -0.0044878889 -0.026102954 0.14086796 -389.70596 0 573300 -389.70596 -389.70596 0.018069282 -0.11548732 0.059372918 0.11032225 -389.70596 0 573400 -389.70596 -389.70596 -0.0025843023 0.0066899249 0.004903992 -0.019346824 -389.70596 0 573500 -389.70596 -389.70596 -1.0577907e-06 -6.5780795e-06 2.7025908e-05 -2.3621201e-05 -389.70596 0 573550 -389.70596 -389.70596 -1.4359184e-06 -6.4255135e-06 2.4950272e-06 -3.7726892e-07 -389.70596 0 Loop time of 0.649219 on 1 procs for 511 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705887619 -389.705960891 -389.705960891 Force two-norm initial, final = 0.31613 1.29147e-08 Force max component initial, final = 0.305864 7.75102e-09 Final line search alpha, max atom move = 1 7.75102e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53284 | 0.53284 | 0.53284 | 0.0 | 82.07 Neigh | 0.003083 | 0.003083 | 0.003083 | 0.0 | 0.47 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 1.75 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.08 Other | | 0.1014 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573550 -389.65966 -389.65966 37.513394 -263.27274 86.654926 289.15799 -389.65966 0 573600 -389.66064 -389.66064 -28.284529 -38.644451 -38.062174 -8.1469605 -389.66064 0 573700 -389.66069 -389.66069 -0.65038777 -3.8061115 -5.20487 7.0598182 -389.66069 0 573800 -389.66069 -389.66069 -0.063302488 -0.012790389 -0.10566141 -0.071455664 -389.66069 0 573900 -389.66069 -389.66069 -0.16172456 -0.20328187 -0.085379401 -0.1965124 -389.66069 0 574000 -389.66069 -389.66069 -0.046274673 -0.047160601 0.16335444 -0.25501786 -389.66069 0 574091 -389.66069 -389.66069 0.013364534 0.091600087 -0.019286767 -0.032219717 -389.66069 0 Loop time of 0.445793 on 1 procs for 541 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.659664901 -389.660686231 -389.660686231 Force two-norm initial, final = 0.500368 0.000120488 Force max component initial, final = 0.348752 0.000110508 Final line search alpha, max atom move = 1 0.000110508 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36747 | 0.36747 | 0.36747 | 0.0 | 82.43 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 4.15 Comm | 0.013208 | 0.013208 | 0.013208 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.12 Other | | 0.04598 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 574091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574091 -389.59493 -389.59493 136.64595 -226.93006 109.17266 527.69524 -389.59493 0 574100 -389.59699 -389.59699 -166.68758 -135.40826 -282.69667 -81.957797 -389.59699 0 574200 -389.59756 -389.59756 0.5947467 0.033750065 0.63883114 1.1116589 -389.59756 0 574300 -389.59757 -389.59757 0.20834202 0.19325566 0.19233099 0.2394394 -389.59757 0 574400 -389.59757 -389.59757 -0.22563986 -0.25438754 -0.26294314 -0.15958891 -389.59757 0 574500 -389.59757 -389.59757 -0.0003371415 0.0041010094 -0.0095523384 0.0044399045 -389.59757 0 574600 -389.59757 -389.59757 4.4106214e-06 -5.2606318e-06 -1.4940174e-05 3.343267e-05 -389.59757 0 574700 -389.59757 -389.59757 -1.5042878e-08 -8.6528894e-09 -1.233371e-08 -2.4142035e-08 -389.59757 0 574769 -389.59757 -389.59757 -4.2000549e-09 -3.1235655e-09 -2.821484e-09 -6.6551151e-09 -389.59757 0 Loop time of 0.523877 on 1 procs for 678 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 = -389.594933509 -389.597569323 -389.597569323 Force two-norm initial, final = 0.733918 1.22028e-11 Force max component initial, final = 0.636502 8.02669e-12 Final line search alpha, max atom move = 1 8.02669e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43734 | 0.43734 | 0.43734 | 0.0 | 83.48 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 4.03 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04867 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 574769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574769 -389.52422 -389.52422 214.85583 -157.52841 121.68293 680.41298 -389.52422 0 574800 -389.52786 -389.52786 104.39781 46.542761 273.57384 -6.9231759 -389.52786 0 574900 -389.52816 -389.52816 -7.674334 -15.014416 -4.7405799 -3.2680062 -389.52816 0 575000 -389.52817 -389.52817 -1.7296483 -1.11534 -2.9800232 -1.0935816 -389.52817 0 575100 -389.52817 -389.52817 -0.89308717 -2.6961684 -1.027824 1.0447309 -389.52817 0 575200 -389.52817 -389.52817 -0.6130589 -0.83567108 -0.082139248 -0.92136639 -389.52817 0 575300 -389.52817 -389.52817 0.13917737 0.18773758 0.046536963 0.18325758 -389.52817 0 575400 -389.52817 -389.52817 -0.026778461 -0.039542377 -0.014426581 -0.026366426 -389.52817 0 575500 -389.52817 -389.52817 0.0010604502 0.0020270571 0.0011786501 -2.4356742e-05 -389.52817 0 575593 -389.52817 -389.52817 -3.1585827e-06 -7.1962213e-05 2.1687992e-05 4.0798472e-05 -389.52817 0 Loop time of 0.778154 on 1 procs for 824 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524222019 -389.528167496 -389.528167496 Force two-norm initial, final = 0.888863 1.03647e-07 Force max component initial, final = 0.820892 8.68597e-08 Final line search alpha, max atom move = 1 8.68597e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61754 | 0.61754 | 0.61754 | 0.0 | 79.36 Neigh | 0.059658 | 0.059658 | 0.059658 | 0.0 | 7.67 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 3.22 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.11 Other | | 0.07494 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 575593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575593 -389.45812 -389.45812 257.7601 -75.605248 124.18497 724.70058 -389.45812 0 575600 -389.46084 -389.46084 -8.504196 -1.074758 -96.374049 71.936219 -389.46084 0 575700 -389.46242 -389.46242 0.14742794 -0.012368706 1.0718218 -0.61716924 -389.46242 0 575800 -389.46244 -389.46244 -1.8019748 -2.5613993 -3.1911697 0.34664451 -389.46244 0 575900 -389.46244 -389.46244 0.74322326 0.79891627 0.4135603 1.0171932 -389.46244 0 576000 -389.46245 -389.46245 0.50965651 -0.5178177 1.4426164 0.60417078 -389.46245 0 576100 -389.46245 -389.46245 0.21154701 0.24272944 -0.27652599 0.66843757 -389.46245 0 576200 -389.46245 -389.46245 0.1269812 0.29481675 0.14312652 -0.05699967 -389.46245 0 576300 -389.46245 -389.46245 -0.039209676 -0.28107212 0.11938468 0.04405842 -389.46245 0 576400 -389.46245 -389.46245 1.6924394e-05 0.00064068038 -0.00022976148 -0.00036014572 -389.46245 0 576490 -389.46245 -389.46245 -0.00011263472 -0.00010460183 -0.00012533809 -0.00010796424 -389.46245 0 Loop time of 0.859902 on 1 procs for 897 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45811692 -389.462445551 -389.462445551 Force two-norm initial, final = 0.925894 2.37575e-07 Force max component initial, final = 0.874622 1.51322e-07 Final line search alpha, max atom move = 1 1.51322e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72902 | 0.72902 | 0.72902 | 0.0 | 84.78 Neigh | 0.04374 | 0.04374 | 0.04374 | 0.0 | 5.09 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.50 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.11 Other | | 0.06452 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 576490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576490 -389.40338 -389.40338 269.14334 -2.3054143 114.99087 694.74456 -389.40338 0 576500 -389.40628 -389.40628 -65.372633 -60.533677 -37.905404 -97.678817 -389.40628 0 576600 -389.4073 -389.4073 -1.1642204 3.4904036 -2.3363718 -4.6466931 -389.4073 0 576700 -389.40731 -389.40731 -2.6191409 0.24779213 -2.0592254 -6.0459894 -389.40731 0 576800 -389.40731 -389.40731 1.6308467 0.93656573 1.3468244 2.6091501 -389.40731 0 576900 -389.40731 -389.40731 -0.0065191156 -0.086444286 -0.0082674428 0.075154382 -389.40731 0 577000 -389.40731 -389.40731 -0.0024127364 -0.0025524059 -0.0021849424 -0.002500861 -389.40731 0 577054 -389.40731 -389.40731 0.0021803734 0.0074965846 0.0087421804 -0.0096976447 -389.40731 0 Loop time of 0.465816 on 1 procs for 564 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 = -389.403379715 -389.407308751 -389.407308751 Force two-norm initial, final = 0.880727 1.84445e-05 Force max component initial, final = 0.838812 1.1709e-05 Final line search alpha, max atom move = 1 1.1709e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37599 | 0.37599 | 0.37599 | 0.0 | 80.72 Neigh | 0.032083 | 0.032083 | 0.032083 | 0.0 | 6.89 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 3.17 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.0423 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 577054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577054 -389.36305 -389.36305 237.9471 16.242479 89.111102 608.48773 -389.36305 0 577100 -389.36587 -389.36587 51.26401 82.219557 52.291219 19.281254 -389.36587 0 577200 -389.36601 -389.36601 -11.439146 -26.761027 -15.30767 7.7512594 -389.36601 0 577300 -389.36601 -389.36601 -0.54803049 -0.3329261 1.0697689 -2.3809343 -389.36601 0 577400 -389.36601 -389.36601 -0.20993978 -0.11838845 0.009102801 -0.52053368 -389.36601 0 577422 -389.36601 -389.36601 -0.027765339 -0.026584453 -0.031385953 -0.02532561 -389.36601 0 Loop time of 0.334088 on 1 procs for 368 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 = -389.363054596 -389.366014959 -389.366014959 Force two-norm initial, final = 0.767583 8.29476e-05 Force max component initial, final = 0.734987 3.79254e-05 Final line search alpha, max atom move = 1 3.79254e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24505 | 0.24505 | 0.24505 | 0.0 | 73.35 Neigh | 0.048108 | 0.048108 | 0.048108 | 0.0 | 14.40 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 3.54 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.11 Other | | 0.02866 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577422 -389.33655 -389.33655 182.27957 1.2966276 55.551446 489.99062 -389.33655 0 577500 -389.33838 -389.33838 -0.17955495 -3.2673037 -21.557903 24.286542 -389.33838 0 577600 -389.3384 -389.3384 -0.63134665 -0.97281036 -1.0813984 0.16016882 -389.3384 0 577700 -389.3384 -389.3384 0.34575414 0.53943158 -0.073503542 0.57133437 -389.3384 0 577800 -389.3384 -389.3384 0.63629474 0.53430123 0.59276167 0.78182131 -389.3384 0 577900 -389.3384 -389.3384 0.28052046 0.26610918 0.28595871 0.28949349 -389.3384 0 578000 -389.3384 -389.3384 -0.087163335 -0.064367293 -0.27672952 0.079606805 -389.3384 0 578050 -389.3384 -389.3384 0.050481645 0.049832416 0.06782598 0.033786538 -389.3384 0 Loop time of 0.862281 on 1 procs for 628 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336549755 -389.338404966 -389.338404966 Force two-norm initial, final = 0.613483 0.00011136 Force max component initial, final = 0.592088 8.19845e-05 Final line search alpha, max atom move = 1 8.19845e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72637 | 0.72637 | 0.72637 | 0.0 | 84.24 Neigh | 0.020882 | 0.020882 | 0.020882 | 0.0 | 2.42 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 1.80 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.09877 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 578050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578050 -389.32208 -389.32208 147.26738 36.978049 33.192212 371.63189 -389.32208 0 578100 -389.32305 -389.32305 7.7812653 64.008649 -18.725623 -21.93923 -389.32305 0 578200 -389.32309 -389.32309 -0.86888162 -1.4517527 -0.251758 -0.9031341 -389.32309 0 578300 -389.32309 -389.32309 -2.0559699 -2.8155912 -1.9616828 -1.3906358 -389.32309 0 578400 -389.32309 -389.32309 -0.20962805 -2.4902843 1.1651454 0.69625475 -389.32309 0 578500 -389.32309 -389.32309 0.22553132 0.11268147 -0.12411273 0.68802524 -389.32309 0 578600 -389.32309 -389.32309 0.005039202 -0.048407184 0.093647383 -0.030122593 -389.32309 0 578700 -389.32309 -389.32309 -0.084543596 -0.017292215 -0.078936829 -0.15740174 -389.32309 0 578800 -389.32309 -389.32309 0.00087540328 0.0012028992 0.00066486149 0.00075844918 -389.32309 0 578900 -389.32309 -389.32309 5.1158683e-06 3.087613e-07 5.981917e-06 9.0569265e-06 -389.32309 0 579000 -389.32309 -389.32309 1.6415779e-08 1.3336306e-07 -5.6199992e-08 -2.7915732e-08 -389.32309 0 579045 -389.32309 -389.32309 1.1650368e-08 3.5034607e-09 3.7299005e-09 2.7717742e-08 -389.32309 0 Loop time of 1.59545 on 1 procs for 995 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32208402 -389.323094289 -389.323094289 Force two-norm initial, final = 0.464661 7.09583e-11 Force max component initial, final = 0.449208 3.35041e-11 Final line search alpha, max atom move = 1 3.35041e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3333 | 1.3333 | 1.3333 | 0.0 | 83.57 Neigh | 0.032217 | 0.032217 | 0.032217 | 0.0 | 2.02 Comm | 0.031253 | 0.031253 | 0.031253 | 0.0 | 1.96 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1975 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579045 -389.31739 -389.31739 106.60093 60.122798 19.17919 240.50081 -389.31739 0 579100 -389.31775 -389.31775 3.3336216 2.0297651 3.1352741 4.8358254 -389.31775 0 579200 -389.31777 -389.31777 -0.0097889387 0.17920964 0.13514382 -0.34372028 -389.31777 0 579300 -389.31777 -389.31777 0.12855873 -0.2335467 0.20880332 0.41041955 -389.31777 0 579400 -389.31777 -389.31777 0.024155845 0.022360454 0.029771392 0.020335691 -389.31777 0 579500 -389.31777 -389.31777 0.0027147101 -0.024604508 -0.0025545194 0.035303158 -389.31777 0 579600 -389.31777 -389.31777 3.4511425e-05 -0.0003427828 0.00037117148 7.5145593e-05 -389.31777 0 579700 -389.31777 -389.31777 1.8807302e-06 2.0911244e-06 3.2995167e-06 2.5154945e-07 -389.31777 0 579800 -389.31777 -389.31777 -2.6926317e-09 -1.3718166e-09 -3.287697e-09 -3.4183814e-09 -389.31777 0 579830 -389.31777 -389.31777 -1.4990768e-09 -1.0078064e-08 2.0343439e-09 3.5464894e-09 -389.31777 0 Loop time of 0.817119 on 1 procs for 785 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317387907 -389.317767576 -389.317767576 Force two-norm initial, final = 0.30626 1.47251e-11 Force max component initial, final = 0.290776 1.21865e-11 Final line search alpha, max atom move = 1 1.21865e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65911 | 0.65911 | 0.65911 | 0.0 | 80.66 Neigh | 0.0092959 | 0.0092959 | 0.0092959 | 0.0 | 1.14 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 2.26 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0078413 | 0.0078413 | 0.0078413 | 0.0 | 0.96 Other | | 0.1223 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 579830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579830 -389.31943 -389.31943 38.804716 21.411597 4.6412339 90.361317 -389.31943 0 579900 -389.31946 -389.31946 1.706818 0.72143534 2.7842088 1.6148098 -389.31946 0 580000 -389.31946 -389.31946 -0.0050185727 0.00047613908 -0.011816802 -0.0037150553 -389.31946 0 580100 -389.31946 -389.31946 0.0007631657 -0.011140212 0.0074646876 0.0059650211 -389.31946 0 580174 -389.31946 -389.31946 0.00031362326 0.0006241589 -0.00011504463 0.0004317555 -389.31946 0 Loop time of 0.508659 on 1 procs for 344 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31943071 -389.31946483 -389.31946483 Force two-norm initial, final = 0.113104 9.71215e-07 Force max component initial, final = 0.109269 7.54799e-07 Final line search alpha, max atom move = 1 7.54799e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 80.35 Neigh | 0.023898 | 0.023898 | 0.023898 | 0.0 | 4.70 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 4.12 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.07 Other | | 0.0547 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 580174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580174 -389.32747 -389.32747 -29.162241 -18.958756 -9.6753018 -58.852664 -389.32747 0 580200 -389.32755 -389.32755 -2.0858608 -5.3031904 -0.79891984 -0.15547219 -389.32755 0 580300 -389.32755 -389.32755 -1.723121 -2.05106 -2.5567723 -0.56153071 -389.32755 0 580400 -389.32755 -389.32755 -0.020454625 0.15891043 -0.038650855 -0.18162346 -389.32755 0 580500 -389.32755 -389.32755 0.0028210696 0.002017846 -0.0021500156 0.0085953784 -389.32755 0 580600 -389.32755 -389.32755 1.4695185e-05 0.00019811448 0.00011489641 -0.00026892533 -389.32755 0 580700 -389.32755 -389.32755 1.4836084e-08 -1.4664528e-08 -7.2466474e-09 6.6419426e-08 -389.32755 0 580800 -389.32755 -389.32755 -3.6404732e-09 -7.9250515e-09 -9.425581e-10 -2.0538099e-09 -389.32755 0 580823 -389.32755 -389.32755 -4.2517799e-09 -3.7223187e-09 -4.6302239e-09 -4.4027972e-09 -389.32755 0 Loop time of 0.464418 on 1 procs for 649 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 = -389.327472498 -389.327553308 -389.327553308 Force two-norm initial, final = 0.0839713 9.11815e-12 Force max component initial, final = 0.0711715 5.5991e-12 Final line search alpha, max atom move = 1 5.5991e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39074 | 0.39074 | 0.39074 | 0.0 | 84.13 Neigh | 0.015892 | 0.015892 | 0.015892 | 0.0 | 3.42 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 3.06 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04287 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 580823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580823 -389.34366 -389.34366 -69.062238 -3.9366368 -21.583696 -181.66638 -389.34366 0 580900 -389.34408 -389.34408 -4.9942414 -4.0853512 5.5693964 -16.466769 -389.34408 0 581000 -389.34409 -389.34409 0.17154891 0.54275301 -0.21102795 0.18292167 -389.34409 0 581100 -389.34409 -389.34409 0.056581147 0.080494352 0.054011812 0.035237276 -389.34409 0 581200 -389.34409 -389.34409 0.0015761563 0.055223731 -0.10854959 0.058054325 -389.34409 0 581300 -389.34409 -389.34409 -0.0024964835 -0.0010402584 -0.0044231567 -0.0020260353 -389.34409 0 581400 -389.34409 -389.34409 0.00011333724 3.8924269e-05 0.00020836096 9.2726485e-05 -389.34409 0 581500 -389.34409 -389.34409 5.3856898e-06 4.6466813e-06 6.5389938e-06 4.9713943e-06 -389.34409 0 581600 -389.34409 -389.34409 -5.1457639e-08 -3.7438823e-08 -4.2616795e-08 -7.43173e-08 -389.34409 0 581694 -389.34409 -389.34409 3.3495069e-10 2.0938655e-09 -1.9587425e-09 8.6972899e-10 -389.34409 0 Loop time of 0.710973 on 1 procs for 871 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343659488 -389.344090259 -389.344090259 Force two-norm initial, final = 0.233936 5.86255e-12 Force max component initial, final = 0.21968 2.5317e-12 Final line search alpha, max atom move = 1 2.5317e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60156 | 0.60156 | 0.60156 | 0.0 | 84.61 Neigh | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.44 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.91 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.12 Other | | 0.0633 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 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 : 581694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581694 -389.3697 -389.3697 -88.842331 38.393503 -37.595866 -267.32463 -389.3697 0 581700 -389.3703 -389.3703 -42.8551 -10.613287 -110.15081 -7.8012013 -389.3703 0 581800 -389.37061 -389.37061 -0.90327112 -1.1751434 0.66003779 -2.1947078 -389.37061 0 581900 -389.37061 -389.37061 -0.54756055 0.64288811 -1.8519602 -0.4336095 -389.37061 0 582000 -389.37061 -389.37061 -0.095668399 -0.98821531 0.30779282 0.3934173 -389.37061 0 582100 -389.37061 -389.37061 0.0047059137 -0.0046509121 0.011200682 0.0075679714 -389.37061 0 582200 -389.37061 -389.37061 0.0070036179 0.0052618973 0.006839831 0.0089091255 -389.37061 0 582300 -389.37061 -389.37061 6.751517e-06 4.9318691e-05 -8.1498667e-05 5.2434528e-05 -389.37061 0 582400 -389.37061 -389.37061 -2.9628322e-06 -4.0691874e-06 -2.8104361e-06 -2.0088732e-06 -389.37061 0 582500 -389.37061 -389.37061 5.5127779e-09 2.3021799e-09 8.6953099e-09 5.5408438e-09 -389.37061 0 582508 -389.37061 -389.37061 -7.496967e-09 -1.0816991e-08 -2.8812187e-09 -8.792691e-09 -389.37061 0 Loop time of 0.806456 on 1 procs for 814 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36969805 -389.370612047 -389.370612047 Force two-norm initial, final = 0.347529 2.3509e-11 Force max component initial, final = 0.32322 1.30762e-11 Final line search alpha, max atom move = 1 1.30762e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64712 | 0.64712 | 0.64712 | 0.0 | 80.24 Neigh | 0.0243 | 0.0243 | 0.0243 | 0.0 | 3.01 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 4.01 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.1016 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 582508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582508 -389.40571 -389.40571 -124.15101 30.60649 -63.74408 -339.31545 -389.40571 0 582600 -389.40725 -389.40725 -3.9385138 1.183872 -4.7226078 -8.2768055 -389.40725 0 582700 -389.40725 -389.40725 -0.0057126547 0.33429156 -0.37777949 0.026349966 -389.40725 0 582800 -389.40725 -389.40725 0.0078492638 -0.099837422 0.18884179 -0.065456574 -389.40725 0 582900 -389.40725 -389.40725 -0.10957091 0.44211335 -0.57304545 -0.19778064 -389.40725 0 583000 -389.40725 -389.40725 0.0047302533 0.0023762904 0.017885756 -0.0060712859 -389.40725 0 583100 -389.40725 -389.40725 1.8932575e-06 -8.6145724e-06 9.1405527e-06 5.1537923e-06 -389.40725 0 583200 -389.40725 -389.40725 -7.4823704e-07 -3.9938195e-06 5.9760513e-06 -4.226943e-06 -389.40725 0 583300 -389.40725 -389.40725 7.206227e-09 -2.4620098e-09 2.0641412e-08 3.4392785e-09 -389.40725 0 583388 -389.40725 -389.40725 -4.0256435e-09 9.7103368e-09 -1.2752116e-08 -9.035151e-09 -389.40725 0 Loop time of 0.784794 on 1 procs for 880 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405714016 -389.407253398 -389.407253398 Force two-norm initial, final = 0.442957 2.23449e-11 Force max component initial, final = 0.410191 1.54125e-11 Final line search alpha, max atom move = 1 1.54125e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66264 | 0.66264 | 0.66264 | 0.0 | 84.43 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 3.63 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 2.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.0723 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 583388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583388 -389.45133 -389.45133 -156.16554 21.245859 -87.732974 -402.00951 -389.45133 0 583400 -389.45313 -389.45313 15.169605 14.763416 25.429907 5.3154913 -389.45313 0 583500 -389.45353 -389.45353 -3.9476879 -8.5037146 0.8385511 -4.1779003 -389.45353 0 583600 -389.45354 -389.45354 -0.4921124 -1.0393017 0.71478029 -1.1518158 -389.45354 0 583700 -389.45354 -389.45354 -0.082416633 -0.063523045 -0.10623535 -0.077491508 -389.45354 0 583800 -389.45354 -389.45354 7.9120783e-06 -0.00033197289 0.00027245288 8.3256246e-05 -389.45354 0 583900 -389.45354 -389.45354 -1.8862773e-07 -2.3226786e-07 -9.1053272e-08 -2.4256205e-07 -389.45354 0 583943 -389.45354 -389.45354 5.1064251e-09 1.2410566e-09 1.3131337e-09 1.2765085e-08 -389.45354 0 Loop time of 0.470636 on 1 procs for 555 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451331296 -389.453539581 -389.453539581 Force two-norm initial, final = 0.52676 3.0754e-11 Force max component initial, final = 0.485866 1.54274e-11 Final line search alpha, max atom move = 1 1.54274e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39247 | 0.39247 | 0.39247 | 0.0 | 83.39 Neigh | 0.023777 | 0.023777 | 0.023777 | 0.0 | 5.05 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 2.92 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.03994 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583943 -389.50462 -389.50462 -166.15609 54.698395 -96.290415 -456.87626 -389.50462 0 584000 -389.50727 -389.50727 -1.4806445 -2.2130138 1.0757029 -3.3046227 -389.50727 0 584100 -389.50736 -389.50736 -0.64946266 0.35781665 -0.88504309 -1.4211615 -389.50736 0 584200 -389.50736 -389.50736 -0.026368919 0.1636062 0.20486035 -0.4475733 -389.50736 0 584300 -389.50736 -389.50736 0.012991742 0.012666542 0.0054144183 0.020894264 -389.50736 0 584400 -389.50736 -389.50736 0.00071066598 0.0042076299 -0.0073321913 0.0052565594 -389.50736 0 584500 -389.50736 -389.50736 1.5527108e-06 4.7971608e-06 -2.0677307e-06 1.9287022e-06 -389.50736 0 584589 -389.50736 -389.50736 -7.3041421e-08 4.4989797e-08 -2.0074056e-07 -6.3373499e-08 -389.50736 0 Loop time of 0.6933 on 1 procs for 646 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50462378 -389.507361602 -389.507361602 Force two-norm initial, final = 0.598123 2.65247e-10 Force max component initial, final = 0.552018 2.4248e-10 Final line search alpha, max atom move = 1 2.4248e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59647 | 0.59647 | 0.59647 | 0.0 | 86.03 Neigh | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.60 Comm | 0.015849 | 0.015849 | 0.015849 | 0.0 | 2.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05531 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 584589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584589 -389.56153 -389.56153 -161.94763 103.23274 -91.035789 -498.03984 -389.56153 0 584600 -389.56384 -389.56384 18.87504 96.471184 -25.35105 -14.495015 -389.56384 0 584700 -389.56449 -389.56449 -3.8920579 -17.681946 -0.3307691 6.3365413 -389.56449 0 584800 -389.56451 -389.56451 -0.32969579 -0.38654438 -0.66213017 0.05958718 -389.56451 0 584900 -389.56451 -389.56451 -0.069228501 -0.19207367 0.016537089 -0.032148927 -389.56451 0 585000 -389.56451 -389.56451 0.00015607055 -0.00044305424 -4.9455635e-05 0.00096072154 -389.56451 0 585100 -389.56451 -389.56451 -8.6083612e-06 -5.7487518e-05 -0.000115605 0.00014726743 -389.56451 0 585200 -389.56451 -389.56451 -1.570629e-10 1.4829099e-07 -7.3819919e-08 -7.4942258e-08 -389.56451 0 585300 -389.56451 -389.56451 -4.3439594e-09 -9.4991846e-09 2.1171778e-09 -5.6498713e-09 -389.56451 0 585310 -389.56451 -389.56451 -2.1721138e-09 -1.1087772e-09 -2.1333258e-09 -3.2742383e-09 -389.56451 0 Loop time of 0.73336 on 1 procs for 721 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561528537 -389.564511464 -389.564511464 Force two-norm initial, final = 0.652044 5.61289e-12 Force max component initial, final = 0.601563 3.95494e-12 Final line search alpha, max atom move = 1 3.95494e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 74.26 Neigh | 0.060184 | 0.060184 | 0.060184 | 0.0 | 8.21 Comm | 0.034823 | 0.034823 | 0.034823 | 0.0 | 4.75 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.09293 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 116 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 : 585310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585310 -389.61626 -389.61626 -141.46514 142.36324 -77.958343 -488.80032 -389.61626 0 585400 -389.61887 -389.61887 -25.774029 -5.0961276 -41.435574 -30.790386 -389.61887 0 585500 -389.61887 -389.61887 0.53062726 1.0556533 0.1052727 0.43095583 -389.61887 0 585600 -389.61887 -389.61887 -0.045893527 0.38184117 -0.61202777 0.092506022 -389.61887 0 585700 -389.61887 -389.61887 -0.039344192 -0.029092902 -0.07874473 -0.010194943 -389.61887 0 585800 -389.61887 -389.61887 -0.036795541 -0.035079007 -0.046090768 -0.029216849 -389.61887 0 585900 -389.61887 -389.61887 -0.017855255 -0.012401052 -0.039665331 -0.001499383 -389.61887 0 586000 -389.61887 -389.61887 -0.010501897 -0.0045295115 -0.0183714 -0.0086047781 -389.61887 0 586068 -389.61887 -389.61887 -0.00045840443 0.00081941537 -0.0023026025 0.00010797383 -389.61887 0 Loop time of 0.685294 on 1 procs for 758 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.616264187 -389.618874987 -389.618874987 Force two-norm initial, final = 0.645095 4.93698e-06 Force max component initial, final = 0.590211 2.77969e-06 Final line search alpha, max atom move = 1 2.77969e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57771 | 0.57771 | 0.57771 | 0.0 | 84.30 Neigh | 0.017424 | 0.017424 | 0.017424 | 0.0 | 2.54 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.61 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.07142 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 586068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586068 -389.6607 -389.6607 -94.028953 167.11907 -59.999443 -389.20649 -389.6607 0 586100 -389.66205 -389.66205 -5.1447991 -4.8950112 10.147162 -20.686548 -389.66205 0 586200 -389.6622 -389.6622 3.5091105 3.79185 0.56749924 6.1679823 -389.6622 0 586300 -389.6622 -389.6622 0.093321492 -0.20423124 -0.2252393 0.70943501 -389.6622 0 586400 -389.6622 -389.6622 -0.56418171 -0.70461137 -0.9022938 -0.085639961 -389.6622 0 586500 -389.6622 -389.6622 -0.078209937 -0.081082246 -0.078640901 -0.074906664 -389.6622 0 586600 -389.6622 -389.6622 -0.064465297 -0.079744109 -0.041142654 -0.072509128 -389.6622 0 586700 -389.6622 -389.6622 -0.025105749 -0.034668348 -0.003177071 -0.03747183 -389.6622 0 586800 -389.6622 -389.6622 -0.105578 -0.16051392 -0.20535444 0.049134374 -389.6622 0 586900 -389.6622 -389.6622 -0.0013064466 -0.00077746785 -0.0014781283 -0.0016637437 -389.6622 0 587000 -389.6622 -389.6622 -6.1174473e-06 -3.4854441e-06 -5.9619826e-06 -8.9049153e-06 -389.6622 0 587100 -389.6622 -389.6622 -6.7762361e-08 -7.6290532e-08 -3.9455767e-08 -8.7540783e-08 -389.6622 0 587107 -389.6622 -389.6622 2.6851693e-08 2.1205071e-08 2.5868753e-08 3.3481256e-08 -389.6622 0 Loop time of 1.65233 on 1 procs for 1039 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.660702915 -389.662204323 -389.662204323 Force two-norm initial, final = 0.531914 6.12051e-11 Force max component initial, final = 0.469818 4.04191e-11 Final line search alpha, max atom move = 1 4.04191e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3527 | 1.3527 | 1.3527 | 0.0 | 81.87 Neigh | 0.054504 | 0.054504 | 0.054504 | 0.0 | 3.30 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 2.81 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.07 Other | | 0.1974 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 587107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587107 -389.68525 -389.68525 -29.951067 165.45332 -41.180379 -214.12615 -389.68525 0 587200 -389.6856 -389.6856 -10.073109 -2.832454 10.906976 -38.293848 -389.6856 0 587300 -389.68561 -389.68561 0.043669401 0.0095511993 0.14952158 -0.02806458 -389.68561 0 587400 -389.68561 -389.68561 -0.0047045027 0.026771988 -0.017249075 -0.023636421 -389.68561 0 587500 -389.68561 -389.68561 -0.005235785 -0.011398191 -0.013392245 0.0090830807 -389.68561 0 587600 -389.68561 -389.68561 -6.3925311e-07 -7.6684043e-08 -1.0275811e-06 -8.1349416e-07 -389.68561 0 587700 -389.68561 -389.68561 -6.2710523e-09 -1.1571524e-08 -4.7748063e-08 4.050643e-08 -389.68561 0 587727 -389.68561 -389.68561 1.1550169e-08 2.4432392e-08 9.4529574e-09 7.6515831e-10 -389.68561 0 Loop time of 0.434546 on 1 procs for 620 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 = -389.685253828 -389.685606779 -389.685606779 Force two-norm initial, final = 0.335033 3.49863e-11 Force max component initial, final = 0.258423 2.94807e-11 Final line search alpha, max atom move = 1 2.94807e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36129 | 0.36129 | 0.36129 | 0.0 | 83.14 Neigh | 0.019573 | 0.019573 | 0.019573 | 0.0 | 4.50 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 3.11 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.03951 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 587727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587727 -389.68232 -389.68232 33.615206 125.78955 -26.723217 1.7792834 -389.68232 0 587800 -389.68239 -389.68239 -0.0509632 -0.17795051 1.4375339 -1.4124729 -389.68239 0 587900 -389.68239 -389.68239 0.074503658 0.15339234 0.05633485 0.013783781 -389.68239 0 588000 -389.68239 -389.68239 -0.02306842 -0.055622365 0.014447624 -0.028030519 -389.68239 0 588100 -389.68239 -389.68239 -0.0098963007 -0.010713645 -0.01004337 -0.008931888 -389.68239 0 588200 -389.68239 -389.68239 -1.6436295e-05 -1.975254e-05 -1.2435677e-05 -1.7120668e-05 -389.68239 0 588300 -389.68239 -389.68239 -5.9849515e-09 8.7853684e-09 4.4235075e-09 -3.116373e-08 -389.68239 0 588385 -389.68239 -389.68239 5.8432453e-10 -1.2171742e-08 9.5238161e-09 4.4008998e-09 -389.68239 0 Loop time of 0.655258 on 1 procs for 658 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.682317535 -389.682388129 -389.682388129 Force two-norm initial, final = 0.160017 2.07367e-11 Force max component initial, final = 0.1518 1.46881e-11 Final line search alpha, max atom move = 1 1.46881e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 87.86 Neigh | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.33 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 2.14 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.06261 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 588385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588385 -389.64888 -389.64888 90.986482 52.822268 -17.931519 238.0687 -389.64888 0 588400 -389.64983 -389.64983 7.0213488 46.315034 27.0827 -52.333688 -389.64983 0 588500 -389.64996 -389.64996 -1.1061475 -1.913503 2.9096684 -4.3146079 -389.64996 0 588600 -389.64996 -389.64996 -0.0961565 -0.81894992 -1.0092703 1.5397507 -389.64996 0 588700 -389.64996 -389.64996 0.032054837 0.0012775016 0.057291548 0.037595463 -389.64996 0 588800 -389.64996 -389.64996 3.5705201e-05 6.9350634e-05 -3.3494591e-05 7.1259559e-05 -389.64996 0 588900 -389.64996 -389.64996 3.7553061e-06 4.0742529e-06 4.1996584e-06 2.9920069e-06 -389.64996 0 588995 -389.64996 -389.64996 -1.9826771e-09 -1.1898986e-08 -3.5602588e-09 9.5112134e-09 -389.64996 0 Loop time of 0.609243 on 1 procs for 610 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648880174 -389.6499608 -389.6499608 Force two-norm initial, final = 0.325472 2.31346e-11 Force max component initial, final = 0.287309 1.43624e-11 Final line search alpha, max atom move = 1 1.43624e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 83.79 Neigh | 0.028878 | 0.028878 | 0.028878 | 0.0 | 4.74 Comm | 0.015422 | 0.015422 | 0.015422 | 0.0 | 2.53 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.10 Other | | 0.05377 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 588995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588995 -389.58732 -389.58732 145.63945 -29.700626 -13.523345 480.14231 -389.58732 0 589000 -389.58949 -389.58949 -171.87562 -153.35061 -128.21464 -234.06163 -389.58949 0 589100 -389.59046 -389.59046 -1.1250137 -0.44631065 -1.0172292 -1.9115011 -389.59046 0 589200 -389.59046 -389.59046 -0.43993677 -0.27157856 -1.4646146 0.41638286 -389.59046 0 589300 -389.59046 -389.59046 -0.40822808 -1.0061112 -0.24325783 0.024684779 -389.59046 0 589400 -389.59046 -389.59046 0.32380248 0.93764222 -0.19730158 0.23106679 -389.59046 0 589500 -389.59046 -389.59046 0.055033263 -0.024602509 0.059809677 0.12989262 -389.59046 0 589600 -389.59046 -389.59046 0.1303288 0.083409531 0.31896067 -0.011383812 -389.59046 0 589700 -389.59046 -389.59046 0.00220929 -0.0017501813 -0.012965891 0.021343942 -389.59046 0 589800 -389.59046 -389.59046 0.0010294108 -0.0030433055 0.001827784 0.0043037538 -389.59046 0 589900 -389.59046 -389.59046 9.8711043e-05 -0.000334621 -2.5813357e-05 0.00065656749 -389.59046 0 590000 -389.59046 -389.59046 1.1124243e-05 9.6490544e-06 1.4519136e-05 9.2045386e-06 -389.59046 0 590100 -389.59046 -389.59046 -2.4014416e-08 -1.1356252e-07 8.344748e-08 -4.1928211e-08 -389.59046 0 590196 -389.59046 -389.59046 -1.2437284e-09 -1.1309185e-09 -8.4333704e-10 -1.7569297e-09 -389.59046 0 Loop time of 1.554 on 1 procs for 1201 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587318775 -389.590463644 -389.590463644 Force two-norm initial, final = 0.623743 4.04129e-12 Force max component initial, final = 0.579539 2.12051e-12 Final line search alpha, max atom move = 1 2.12051e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 81.92 Neigh | 0.079109 | 0.079109 | 0.079109 | 0.0 | 5.09 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 1.75 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.08 Other | | 0.1732 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 590196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590196 -389.50533 -389.50533 215.3976 -71.372382 2.266053 715.29913 -389.50533 0 590200 -389.50855 -389.50855 -971.2874 -1123.5055 -1152.3734 -637.98331 -389.50855 0 590300 -389.51105 -389.51105 -0.39852142 -34.109323 19.280474 13.633285 -389.51105 0 590400 -389.51106 -389.51106 -0.55012565 -0.55377008 -0.62848632 -0.46812055 -389.51106 0 590500 -389.51106 -389.51106 -1.4171948 -1.9365805 -0.91197338 -1.4030305 -389.51106 0 590600 -389.51106 -389.51106 -0.0025956552 0.0046406728 0.026633414 -0.039061053 -389.51106 0 590700 -389.51106 -389.51106 0.010132875 0.014844805 0.0045384817 0.011015337 -389.51106 0 590800 -389.51106 -389.51106 -0.017529254 -0.021189215 -0.015404045 -0.015994501 -389.51106 0 590900 -389.51106 -389.51106 -0.00079860962 0.0075462893 0.005103569 -0.015045687 -389.51106 0 591000 -389.51106 -389.51106 7.9804807e-07 -2.0527511e-06 1.8681294e-06 2.5787658e-06 -389.51106 0 591100 -389.51106 -389.51106 5.902952e-09 4.3242487e-09 6.4061378e-09 6.9784694e-09 -389.51106 0 591200 -389.51106 -389.51106 2.4584413e-09 -3.5931012e-10 9.0615391e-09 -1.3269049e-09 -389.51106 0 591264 -389.51106 -389.51106 -3.369907e-10 -9.5831496e-10 -5.7526158e-11 4.8690122e-12 -389.51106 0 Loop time of 0.833072 on 1 procs for 1068 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 = -389.505332775 -389.511063673 -389.511063673 Force two-norm initial, final = 0.917411 2.46023e-12 Force max component initial, final = 0.863596 1.15759e-12 Final line search alpha, max atom move = 1 1.15759e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 81.07 Neigh | 0.041342 | 0.041342 | 0.041342 | 0.0 | 4.96 Comm | 0.038439 | 0.038439 | 0.038439 | 0.0 | 4.61 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.12 Other | | 0.07671 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 591264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591264 -389.415 -389.415 291.36054 -51.566865 30.778114 894.87036 -389.415 0 591300 -389.42205 -389.42205 17.743468 21.507409 9.6151445 22.10785 -389.42205 0 591400 -389.4229 -389.4229 2.7905634 10.240129 5.1115097 -6.9799487 -389.4229 0 591500 -389.42292 -389.42292 -1.8471123 -3.3626691 2.0970804 -4.2757482 -389.42292 0 591600 -389.42292 -389.42292 -0.39379265 -2.46098 0.65847016 0.6211319 -389.42292 0 591700 -389.42292 -389.42292 0.0081160161 -0.037388929 -0.016361515 0.078098492 -389.42292 0 591800 -389.42292 -389.42292 0.0021733512 0.014004123 -0.012947231 0.0054631616 -389.42292 0 591900 -389.42292 -389.42292 0.0083578529 0.0065812115 0.015540067 0.0029522799 -389.42292 0 591932 -389.42292 -389.42292 0.0011236816 0.002500401 0.00053137882 0.00033926499 -389.42292 0 Loop time of 0.617548 on 1 procs for 668 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415001443 -389.42292397 -389.42292397 Force two-norm initial, final = 1.13478 3.15819e-06 Force max component initial, final = 1.08081 3.02184e-06 Final line search alpha, max atom move = 1 3.02184e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 79.15 Neigh | 0.064482 | 0.064482 | 0.064482 | 0.0 | 10.44 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.04615 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591932 -389.32846 -389.32846 329.69557 -10.379347 48.65334 950.81272 -389.32846 0 592000 -389.33661 -389.33661 23.645492 41.865429 23.617778 5.4532695 -389.33661 0 592100 -389.33689 -389.33689 -1.672387 -20.838234 4.932952 10.888121 -389.33689 0 592200 -389.3369 -389.3369 -0.23218148 -0.26858951 -0.94461759 0.51666265 -389.3369 0 592300 -389.3369 -389.3369 0.041899721 -0.2677794 0.31925963 0.074218927 -389.3369 0 592400 -389.3369 -389.3369 0.023577489 -0.061418876 0.060581299 0.071570044 -389.3369 0 592500 -389.3369 -389.3369 -0.00053079484 -0.0017042636 0.00016431817 -5.2439096e-05 -389.3369 0 592600 -389.3369 -389.3369 -4.9768429e-06 -6.8247358e-05 -3.8113586e-05 9.1430415e-05 -389.3369 0 592700 -389.3369 -389.3369 -1.1952407e-07 -3.7195085e-07 3.3213167e-06 -3.307938e-06 -389.3369 0 592794 -389.3369 -389.3369 -7.2440141e-09 -6.7123052e-09 -1.2785291e-08 -2.2344466e-09 -389.3369 0 Loop time of 0.773684 on 1 procs for 862 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328457345 -389.336902281 -389.336902281 Force two-norm initial, final = 1.20051 2.80159e-11 Force max component initial, final = 1.14897 1.54582e-11 Final line search alpha, max atom move = 1 1.54582e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60738 | 0.60738 | 0.60738 | 0.0 | 78.50 Neigh | 0.064269 | 0.064269 | 0.064269 | 0.0 | 8.31 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 3.16 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.11 Other | | 0.07654 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 160 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 : 592794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592794 -389.31025 -389.31025 126.83796 37.941633 -3.0765788 345.64882 -389.31025 0 592800 -389.31085 -389.31085 -1.3602626 19.013803 3.6010018 -26.695593 -389.31085 0 592900 -389.31126 -389.31126 -0.77636522 -7.7680445 11.597507 -6.158558 -389.31126 0 593000 -389.31127 -389.31127 -0.43525842 -0.86207515 -0.084481663 -0.35921845 -389.31127 0 593100 -389.31127 -389.31127 -0.094715375 0.0070817683 0.018325969 -0.30955386 -389.31127 0 593200 -389.31127 -389.31127 -0.060802789 -0.04823849 -0.097532395 -0.036637481 -389.31127 0 593300 -389.31127 -389.31127 -0.0029595383 -0.0071037852 -0.0016083405 -0.00016648914 -389.31127 0 593310 -389.31127 -389.31127 -5.1831066e-05 -8.1416827e-05 0.0002596234 -0.00033369977 -389.31127 0 Loop time of 0.591762 on 1 procs for 516 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310251932 -389.311271563 -389.311271563 Force two-norm initial, final = 0.434435 7.41725e-07 Force max component initial, final = 0.417929 4.03482e-07 Final line search alpha, max atom move = 1 4.03482e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46948 | 0.46948 | 0.46948 | 0.0 | 79.34 Neigh | 0.056434 | 0.056434 | 0.056434 | 0.0 | 9.54 Comm | 0.024738 | 0.024738 | 0.024738 | 0.0 | 4.18 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.04042 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 593310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593310 -389.22829 -389.22829 302.15428 1.0478168 38.026984 867.38805 -389.22829 0 593400 -389.23529 -389.23529 -55.186528 -42.243634 -33.213877 -90.102073 -389.23529 0 593500 -389.23535 -389.23535 -2.4347559 -1.1625445 0.09328119 -6.2350045 -389.23535 0 593600 -389.23536 -389.23536 -1.4215224 -0.21267105 -2.1204721 -1.9314241 -389.23536 0 593700 -389.23536 -389.23536 -0.21660311 -0.19200853 -0.25059913 -0.20720167 -389.23536 0 593800 -389.23536 -389.23536 -0.31327793 -0.25766557 -0.27710843 -0.40505979 -389.23536 0 593900 -389.23536 -389.23536 -0.13586235 -0.10957435 -0.1622191 -0.13579361 -389.23536 0 594000 -389.23536 -389.23536 -0.067075633 -0.095526016 -0.040451153 -0.065249729 -389.23536 0 594100 -389.23536 -389.23536 0.016581646 0.010004619 0.019027715 0.020712603 -389.23536 0 594200 -389.23536 -389.23536 5.0863387e-05 6.4399213e-05 5.6144356e-05 3.2046592e-05 -389.23536 0 594300 -389.23536 -389.23536 4.0907748e-06 1.0447161e-05 -4.4205095e-06 6.2456727e-06 -389.23536 0 594397 -389.23536 -389.23536 -1.1168129e-08 1.3992547e-08 -8.9263994e-09 -3.8570534e-08 -389.23536 0 Loop time of 0.80871 on 1 procs for 1087 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 = -389.228292611 -389.235356212 -389.235356212 Force two-norm initial, final = 1.09686 8.25492e-11 Force max component initial, final = 1.049 4.66466e-11 Final line search alpha, max atom move = 1 4.66466e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67652 | 0.67652 | 0.67652 | 0.0 | 83.65 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 3.54 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 3.12 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.13 Other | | 0.0771 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594397 -389.16333 -389.16333 213.0276 -70.954701 -9.5961379 719.63364 -389.16333 0 594400 -389.16432 -389.16432 257.91273 -92.798111 -227.42002 1093.9563 -389.16432 0 594500 -389.16823 -389.16823 11.056917 18.414875 -14.423891 29.179766 -389.16823 0 594600 -389.16826 -389.16826 -0.14680117 0.27137359 -0.73480389 0.023026791 -389.16826 0 594700 -389.16826 -389.16826 0.47195254 0.6632941 0.52705438 0.22550915 -389.16826 0 594800 -389.16826 -389.16826 -0.28558466 -0.3298684 -0.25563617 -0.2712494 -389.16826 0 594900 -389.16826 -389.16826 0.0003567998 -0.0073666684 0.0071170496 0.0013200182 -389.16826 0 595000 -389.16826 -389.16826 2.2859003e-05 0.00029637067 -0.00021702004 -1.0773618e-05 -389.16826 0 595100 -389.16826 -389.16826 1.4930331e-07 -2.3099958e-07 -2.0273215e-07 8.8164166e-07 -389.16826 0 595200 -389.16826 -389.16826 8.894262e-08 4.8972325e-08 3.1950046e-07 -1.0164492e-07 -389.16826 0 595300 -389.16826 -389.16826 -2.4685027e-09 -1.4727388e-10 -5.6083283e-09 -1.649906e-09 -389.16826 0 595315 -389.16826 -389.16826 -5.9697202e-09 -2.3124876e-08 -4.1030291e-08 4.6246006e-08 -389.16826 0 Loop time of 0.799106 on 1 procs for 918 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163334083 -389.168264583 -389.168264583 Force two-norm initial, final = 0.915101 8.17003e-11 Force max component initial, final = 0.870758 5.59555e-11 Final line search alpha, max atom move = 1 5.59555e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64102 | 0.64102 | 0.64102 | 0.0 | 80.22 Neigh | 0.056914 | 0.056914 | 0.056914 | 0.0 | 7.12 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.11 Other | | 0.07799 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 595315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595315 -389.10538 -389.10538 130.60155 -129.48407 -51.609787 572.89851 -389.10538 0 595400 -389.10861 -389.10861 1.1292043 0.5404081 1.4065606 1.4406443 -389.10861 0 595500 -389.10863 -389.10863 -3.0607687 -1.669664 -2.2235483 -5.2890938 -389.10863 0 595600 -389.10863 -389.10863 0.027365613 -0.2960335 -0.056195546 0.43432589 -389.10863 0 595680 -389.10863 -389.10863 -0.019509078 -0.0087825511 -0.015721454 -0.034023229 -389.10863 0 Loop time of 0.308982 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105379765 -389.108625699 -389.108625699 Force two-norm initial, final = 0.746459 5.16203e-05 Force max component initial, final = 0.69347 4.11808e-05 Final line search alpha, max atom move = 1 4.11808e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23889 | 0.23889 | 0.23889 | 0.0 | 77.32 Neigh | 0.03031 | 0.03031 | 0.03031 | 0.0 | 9.81 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 3.46 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.12 Other | | 0.02864 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595680 -389.05504 -389.05504 98.264783 -100.36523 -65.383242 460.54282 -389.05504 0 595700 -389.05698 -389.05698 -110.95611 -55.009418 -232.71091 -45.14801 -389.05698 0 595800 -389.05723 -389.05723 -0.2403912 -0.078840832 0.027215927 -0.66954871 -389.05723 0 595900 -389.05723 -389.05723 0.86631345 1.5668177 1.3897959 -0.35767333 -389.05723 0 596000 -389.05723 -389.05723 -0.023560821 0.14183322 -0.1712039 -0.04131179 -389.05723 0 596100 -389.05723 -389.05723 0.0010591749 -0.0031642571 -0.0038261558 0.010167938 -389.05723 0 596200 -389.05723 -389.05723 -2.569798e-05 -0.00046340042 -0.00052243486 0.00090874135 -389.05723 0 596300 -389.05723 -389.05723 4.7462034e-05 -0.00096970019 -0.00017506456 0.0012871509 -389.05723 0 596400 -389.05723 -389.05723 -1.2702496e-07 -6.3527074e-07 1.6703533e-06 -1.4161574e-06 -389.05723 0 596500 -389.05723 -389.05723 2.7665485e-07 1.2232402e-06 -5.6267711e-07 1.6940145e-07 -389.05723 0 596545 -389.05723 -389.05723 4.0510263e-09 5.9566606e-09 1.6876141e-10 6.0276568e-09 -389.05723 0 Loop time of 0.865605 on 1 procs for 865 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055037107 -389.057231218 -389.057231218 Force two-norm initial, final = 0.603474 1.94513e-11 Force max component initial, final = 0.557616 7.29778e-12 Final line search alpha, max atom move = 1 7.29778e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74413 | 0.74413 | 0.74413 | 0.0 | 85.97 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.30 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 2.53 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.11 Other | | 0.06986 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 596545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596545 -389.01546 -389.01546 99.334774 -12.350001 -59.996471 370.35079 -389.01546 0 596600 -389.0169 -389.0169 -8.2670005 -15.199501 19.060644 -28.662144 -389.0169 0 596700 -389.01694 -389.01694 0.4866132 0.54531854 0.47884427 0.43567681 -389.01694 0 596800 -389.01694 -389.01694 -0.79855466 -0.54737845 -1.0892289 -0.75905659 -389.01694 0 596900 -389.01694 -389.01694 0.0052265149 -0.043364304 0.041946387 0.017097462 -389.01694 0 597000 -389.01694 -389.01694 0.016044484 0.027669889 -0.025775596 0.046239159 -389.01694 0 597100 -389.01694 -389.01694 4.7331918e-05 -0.00013637132 9.1546794e-05 0.00018682028 -389.01694 0 597200 -389.01694 -389.01694 2.3112618e-05 -2.0629731e-05 4.8478908e-05 4.1488679e-05 -389.01694 0 597300 -389.01694 -389.01694 -2.8063956e-06 -3.0578902e-06 -2.8190871e-06 -2.5422096e-06 -389.01694 0 597337 -389.01694 -389.01694 1.1378119e-08 -2.8741763e-08 5.8590383e-08 4.2857373e-09 -389.01694 0 Loop time of 0.712544 on 1 procs for 792 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015464628 -389.01694364 -389.01694364 Force two-norm initial, final = 0.477357 8.15834e-11 Force max component initial, final = 0.448513 7.0973e-11 Final line search alpha, max atom move = 1 7.0973e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 85.24 Neigh | 0.025704 | 0.025704 | 0.025704 | 0.0 | 3.61 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.05894 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 597337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597337 -388.98939 -388.98939 100.30596 69.819367 -49.527107 280.62561 -388.98939 0 597400 -388.99025 -388.99025 10.1442 63.15541 -21.735513 -10.987298 -388.99025 0 597500 -388.99027 -388.99027 1.6748159 0.21172575 2.0418315 2.7708904 -388.99027 0 597600 -388.99027 -388.99027 0.54908926 -0.20847308 0.54286853 1.3128723 -388.99027 0 597700 -388.99027 -388.99027 -0.45351687 -0.58930655 -0.5701483 -0.20109576 -388.99027 0 597800 -388.99027 -388.99027 0.008168811 -0.00035949166 0.0098172955 0.015048629 -388.99027 0 597900 -388.99027 -388.99027 -0.00053823347 -0.0010496306 0.0013796187 -0.0019446885 -388.99027 0 598000 -388.99027 -388.99027 -0.0010319081 -0.00017281321 -0.00051473095 -0.0024081801 -388.99027 0 598100 -388.99027 -388.99027 -2.538028e-06 -3.0963862e-06 -3.0326634e-06 -1.4850344e-06 -388.99027 0 598200 -388.99027 -388.99027 8.2240464e-08 1.4523349e-09 1.6529177e-07 7.9977287e-08 -388.99027 0 598268 -388.99027 -388.99027 7.3616287e-09 2.4869174e-08 -8.8274586e-09 6.0431711e-09 -388.99027 0 Loop time of 0.706952 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 = -388.98939171 -388.990273814 -388.990273814 Force two-norm initial, final = 0.372103 3.57609e-11 Force max component initial, final = 0.339924 3.01283e-11 Final line search alpha, max atom move = 1 3.01283e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60095 | 0.60095 | 0.60095 | 0.0 | 85.01 Neigh | 0.012452 | 0.012452 | 0.012452 | 0.0 | 1.76 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 3.09 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.14 Other | | 0.07058 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 598268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598268 -388.97628 -388.97628 77.1928 91.078332 -37.760718 178.26078 -388.97628 0 598300 -388.9766 -388.9766 5.1934944 10.584309 -2.5117449 7.5079188 -388.9766 0 598400 -388.97664 -388.97664 -4.1972377 -1.2343201 -4.5667806 -6.7906123 -388.97664 0 598500 -388.97664 -388.97664 -0.018154074 -0.0025381035 -0.10937911 0.057454992 -388.97664 0 598600 -388.97664 -388.97664 -0.083156587 -0.012476807 -0.07496869 -0.16202426 -388.97664 0 598700 -388.97664 -388.97664 0.00012011337 0.0002482012 0.00026954589 -0.00015740696 -388.97664 0 598800 -388.97664 -388.97664 6.3154913e-07 -7.1364136e-07 5.0653001e-07 2.1017587e-06 -388.97664 0 598872 -388.97664 -388.97664 9.9527773e-08 4.3985839e-07 1.7244791e-06 -1.8657542e-06 -388.97664 0 Loop time of 0.495204 on 1 procs for 604 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9762754 -388.976642425 -388.976642425 Force two-norm initial, final = 0.25643 3.1518e-09 Force max component initial, final = 0.215971 2.26052e-09 Final line search alpha, max atom move = 1 2.26052e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41668 | 0.41668 | 0.41668 | 0.0 | 84.14 Neigh | 0.017615 | 0.017615 | 0.017615 | 0.0 | 3.56 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 2.97 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.13 Other | | 0.04547 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598872 -388.97241 -388.97241 29.375406 43.660171 -22.108185 66.574233 -388.97241 0 598900 -388.97246 -388.97246 0.16136923 1.7928743 -3.3052423 1.9964757 -388.97246 0 599000 -388.97246 -388.97246 0.017760066 -0.057198356 0.089735285 0.020743269 -388.97246 0 599100 -388.97246 -388.97246 0.00081148132 0.00019315617 0.0026578251 -0.00041653732 -388.97246 0 599200 -388.97246 -388.97246 0.0054697994 0.0097294428 0.009253987 -0.0025740317 -388.97246 0 599300 -388.97246 -388.97246 1.7978466e-08 -4.6947025e-07 2.0149891e-07 3.2190674e-07 -388.97246 0 599400 -388.97246 -388.97246 1.150238e-09 -1.682861e-08 -3.9210613e-10 2.067143e-08 -388.97246 0 599467 -388.97246 -388.97246 3.3189531e-10 -7.7105062e-10 -3.0553196e-10 2.0722685e-09 -388.97246 0 Loop time of 0.482547 on 1 procs for 595 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97241324 -388.972464367 -388.972464367 Force two-norm initial, final = 0.103241 4.64472e-12 Force max component initial, final = 0.0806692 2.51103e-12 Final line search alpha, max atom move = 1 2.51103e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4094 | 0.4094 | 0.4094 | 0.0 | 84.84 Neigh | 0.0096526 | 0.0096526 | 0.0096526 | 0.0 | 2.00 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 3.07 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.04788 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 599467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599467 -388.9753 -388.9753 -21.363041 -18.01806 -3.7506342 -42.320428 -388.9753 0 599500 -388.97533 -388.97533 0.25099111 1.8834571 0.66703891 -1.7975227 -388.97533 0 599600 -388.97533 -388.97533 -0.25997818 -0.19083107 -0.63202092 0.042917439 -388.97533 0 599700 -388.97533 -388.97533 -0.049675708 -0.056175315 -0.044909283 -0.047942525 -388.97533 0 599800 -388.97533 -388.97533 -0.00013740031 -0.00073315781 -0.00018828282 0.0005092397 -388.97533 0 599836 -388.97533 -388.97533 -9.7278176e-07 6.9596119e-06 -1.0122898e-05 2.4494055e-07 -388.97533 0 Loop time of 0.278206 on 1 procs for 369 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 = -388.975303469 -388.975328253 -388.975328253 Force two-norm initial, final = 0.0587553 2.01819e-07 Force max component initial, final = 0.0512832 4.45872e-08 Final line search alpha, max atom move = 1 4.45872e-08 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23857 | 0.23857 | 0.23857 | 0.0 | 85.75 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 1.33 Comm | 0.008369 | 0.008369 | 0.008369 | 0.0 | 3.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.13 Other | | 0.02715 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 599836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599836 -388.98705 -388.98705 -69.362862 -65.348704 11.454539 -154.19442 -388.98705 0 599900 -388.98734 -388.98734 0.52357066 1.3515211 5.387252 -5.1680611 -388.98734 0 600000 -388.98735 -388.98735 -0.25433057 0.15537438 -0.41916941 -0.49919668 -388.98735 0 600100 -388.98735 -388.98735 0.13191375 0.20673417 0.081856803 0.10715028 -388.98735 0 600200 -388.98735 -388.98735 -0.0030826551 -0.0021865402 0.0053935489 -0.012454974 -388.98735 0 600300 -388.98735 -388.98735 -5.6770487e-05 -0.00016228044 -0.00051007054 0.00050203951 -388.98735 0 600400 -388.98735 -388.98735 -1.197916e-06 -5.4865459e-06 -2.4235794e-06 4.3163772e-06 -388.98735 0 600500 -388.98735 -388.98735 7.6094799e-09 2.8987386e-09 5.2370545e-09 1.4692647e-08 -388.98735 0 600558 -388.98735 -388.98735 -7.8969419e-10 -9.0614763e-10 -8.1892353e-10 -6.4401141e-10 -388.98735 0 Loop time of 0.738641 on 1 procs for 722 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987047718 -388.987351918 -388.987351918 Force two-norm initial, final = 0.212218 4.14186e-12 Force max component initial, final = 0.186843 1.09791e-12 Final line search alpha, max atom move = 1 1.09791e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62086 | 0.62086 | 0.62086 | 0.0 | 84.05 Neigh | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.66 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.42 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.07933 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 600558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600558 -389.01173 -389.01173 -99.971824 -59.380512 21.191062 -261.72602 -389.01173 0 600600 -389.01253 -389.01253 -31.398417 -23.343895 -37.518019 -33.333339 -389.01253 0 600700 -389.01257 -389.01257 0.30663956 0.50941001 0.65913821 -0.24862954 -389.01257 0 600800 -389.01257 -389.01257 0.2430879 0.24148258 0.51887449 -0.031093372 -389.01257 0 600900 -389.01257 -389.01257 0.0051153593 0.022073025 0.0059631069 -0.012690054 -389.01257 0 600959 -389.01257 -389.01257 0.0005105886 -0.016706742 -0.0064501896 0.024688697 -389.01257 0 Loop time of 0.497022 on 1 procs for 401 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011731001 -389.012574887 -389.012574887 Force two-norm initial, final = 0.341098 3.70215e-05 Force max component initial, final = 0.317098 2.9911e-05 Final line search alpha, max atom move = 1 2.9911e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37342 | 0.37342 | 0.37342 | 0.0 | 75.13 Neigh | 0.025514 | 0.025514 | 0.025514 | 0.0 | 5.13 Comm | 0.043095 | 0.043095 | 0.043095 | 0.0 | 8.67 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.08 Other | | 0.0545 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 600959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600959 -389.05078 -389.05078 -98.813479 13.18801 28.518336 -338.14678 -389.05078 0 601000 -389.0521 -389.0521 -34.042239 -55.895644 -20.739429 -25.491642 -389.0521 0 601100 -389.05219 -389.05219 -4.2743601 -2.9248562 -7.7377807 -2.1604435 -389.05219 0 601200 -389.05219 -389.05219 -0.40959805 -1.1371138 -0.51461819 0.42293785 -389.05219 0 601300 -389.05219 -389.05219 -0.507038 -1.4022045 -0.63732955 0.51842003 -389.05219 0 601400 -389.05219 -389.05219 -0.05084275 0.10875126 -0.31262554 0.051346029 -389.05219 0 601455 -389.05219 -389.05219 0.03479947 0.012699716 0.038847165 0.052851528 -389.05219 0 Loop time of 0.846291 on 1 procs for 496 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050776899 -389.052192453 -389.052192453 Force two-norm initial, final = 0.432074 0.000106491 Force max component initial, final = 0.409597 6.40192e-05 Final line search alpha, max atom move = 1 6.40192e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68856 | 0.68856 | 0.68856 | 0.0 | 81.36 Neigh | 0.065543 | 0.065543 | 0.065543 | 0.0 | 7.74 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 1.67 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.07745 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 100 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 : 601455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601455 -389.10147 -389.10147 -79.835941 111.42253 34.325734 -385.25608 -389.10147 0 601500 -389.10327 -389.10327 -127.32645 -189.02651 -99.139808 -93.813018 -389.10327 0 601600 -389.10339 -389.10339 -4.2385015 2.6339807 -11.869673 -3.4798119 -389.10339 0 601700 -389.1034 -389.1034 0.27463864 0.047100007 0.63229657 0.14451934 -389.1034 0 601800 -389.1034 -389.1034 0.26089309 0.57103136 -0.12824239 0.33989029 -389.1034 0 601900 -389.1034 -389.1034 -0.00041090584 -0.0054037769 -0.004541921 0.0087129804 -389.1034 0 602000 -389.1034 -389.1034 -6.0876867e-05 -1.4475267e-07 -2.9839179e-05 -0.00015264667 -389.1034 0 602100 -389.1034 -389.1034 -1.6056514e-05 -2.0087104e-05 -1.5817859e-05 -1.226458e-05 -389.1034 0 602200 -389.1034 -389.1034 -2.4780815e-07 -4.6419481e-07 -1.2735585e-07 -1.5187377e-07 -389.1034 0 602251 -389.1034 -389.1034 4.1778492e-09 1.4420564e-09 9.1736418e-09 1.9178494e-09 -389.1034 0 Loop time of 0.745129 on 1 procs for 796 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101468999 -389.103398472 -389.103398472 Force two-norm initial, final = 0.512764 1.78988e-11 Force max component initial, final = 0.46655 1.11071e-11 Final line search alpha, max atom move = 1 1.11071e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6001 | 0.6001 | 0.6001 | 0.0 | 80.54 Neigh | 0.055035 | 0.055035 | 0.055035 | 0.0 | 7.39 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 5.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.05101 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 94 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 : 602251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602251 -389.15959 -389.15959 -84.19654 161.46708 27.882796 -441.93949 -389.15959 0 602300 -389.16206 -389.16206 -85.453888 -125.44052 -39.300514 -91.62063 -389.16206 0 602400 -389.1622 -389.1622 0.34544062 -0.015232393 0.062178584 0.98937566 -389.1622 0 602500 -389.1622 -389.1622 -0.42536371 -0.45404523 -0.18773042 -0.63431549 -389.1622 0 602600 -389.1622 -389.1622 -0.31597868 -0.41176786 -0.2476514 -0.28851677 -389.1622 0 602700 -389.1622 -389.1622 -0.057058285 -0.34824063 0.16552582 0.011539956 -389.1622 0 602800 -389.1622 -389.1622 -0.00072415544 -0.00082264898 -0.0030346643 0.001684847 -389.1622 0 602860 -389.1622 -389.1622 -0.00020906038 -0.00035777996 -7.1429107e-05 -0.00019797208 -389.1622 0 Loop time of 0.456244 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 = -389.159588766 -389.162203089 -389.162203089 Force two-norm initial, final = 0.600623 6.73011e-07 Force max component initial, final = 0.535079 4.33042e-07 Final line search alpha, max atom move = 1 4.33042e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36593 | 0.36593 | 0.36593 | 0.0 | 80.20 Neigh | 0.034991 | 0.034991 | 0.034991 | 0.0 | 7.67 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 3.21 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.13 Other | | 0.04001 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602860 -389.22279 -389.22279 -148.96279 111.40262 -0.97318578 -557.31779 -389.22279 0 602900 -389.22626 -389.22626 -31.902122 24.701891 -51.061878 -69.346378 -389.22626 0 603000 -389.22667 -389.22667 -12.006745 -31.491918 0.080715937 -4.6090315 -389.22667 0 603100 -389.22671 -389.22671 -0.28268265 -0.54567208 -0.51397425 0.21159838 -389.22671 0 603200 -389.22671 -389.22671 -0.045791896 0.031663152 -0.028094575 -0.14094427 -389.22671 0 603300 -389.22671 -389.22671 -0.10814386 -0.11152994 -0.13546457 -0.077437061 -389.22671 0 603400 -389.22671 -389.22671 0.01767683 -0.0073721659 0.066460469 -0.0060578137 -389.22671 0 603435 -389.22671 -389.22671 -0.0036980492 0.0038306589 0.036202225 -0.051127031 -389.22671 0 Loop time of 0.450716 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 = -389.222788618 -389.226709283 -389.226709283 Force two-norm initial, final = 0.723349 7.86305e-05 Force max component initial, final = 0.67462 6.18911e-05 Final line search alpha, max atom move = 1 6.18911e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34844 | 0.34844 | 0.34844 | 0.0 | 77.31 Neigh | 0.048764 | 0.048764 | 0.048764 | 0.0 | 10.82 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 3.33 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.0379 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 140 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 : 603435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603435 -389.29263 -389.29263 -259.78617 4.349618 -39.62826 -744.07986 -389.29263 0 603500 -389.29862 -389.29862 48.429441 55.996942 44.951051 44.340331 -389.29862 0 603600 -389.29886 -389.29886 -4.0782947 -6.321715 -4.2168295 -1.6963396 -389.29886 0 603700 -389.29886 -389.29886 -0.33818093 1.121712 -1.0519162 -1.0843386 -389.29886 0 603800 -389.29887 -389.29887 4.0986142 3.8851164 5.7053348 2.7053916 -389.29887 0 603900 -389.29887 -389.29887 -0.054617758 -0.012829949 -0.11023965 -0.040783672 -389.29887 0 604000 -389.29887 -389.29887 -0.014568911 -0.049339163 -0.0021883044 0.0078207357 -389.29887 0 604100 -389.29887 -389.29887 -0.0045677411 -0.01035967 0.0034153985 -0.0067589522 -389.29887 0 604200 -389.29887 -389.29887 -3.874637e-06 -0.00011262605 -0.00017508663 0.00027608877 -389.29887 0 604300 -389.29887 -389.29887 5.7314369e-09 5.7347029e-08 -6.6301363e-08 2.6148644e-08 -389.29887 0 604366 -389.29887 -389.29887 -1.5138743e-08 -6.14082e-09 -2.7257718e-08 -1.2017692e-08 -389.29887 0 Loop time of 0.677239 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292626553 -389.29886602 -389.29886602 Force two-norm initial, final = 0.940119 3.73105e-11 Force max component initial, final = 0.900395 3.29682e-11 Final line search alpha, max atom move = 1 3.29682e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55924 | 0.55924 | 0.55924 | 0.0 | 82.58 Neigh | 0.036103 | 0.036103 | 0.036103 | 0.0 | 5.33 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 3.09 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.05997 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 106 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 : 604366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604366 -389.37297 -389.37297 -348.46619 -52.686355 -54.48306 -938.22915 -389.37297 0 604400 -389.38118 -389.38118 128.56194 77.548646 312.98351 -4.846326 -389.38118 0 604500 -389.3819 -389.3819 0.50313752 -0.13685232 3.1288165 -1.4825517 -389.3819 0 604600 -389.38191 -389.38191 0.090078111 -0.88775134 -1.0587875 2.2167732 -389.38191 0 604700 -389.38192 -389.38192 0.40232778 0.95929379 -0.15709965 0.40478918 -389.38192 0 604800 -389.38192 -389.38192 0.022780064 -0.080680367 -0.073295351 0.22231591 -389.38192 0 604900 -389.38192 -389.38192 0.028640621 0.0015498848 0.022883591 0.061488386 -389.38192 0 605000 -389.38192 -389.38192 -0.012268723 -0.013145103 -0.013457225 -0.01020384 -389.38192 0 605100 -389.38192 -389.38192 -0.003601625 -0.0035211563 -0.0037485427 -0.0035351759 -389.38192 0 605200 -389.38192 -389.38192 3.7885818e-08 -1.434936e-06 7.5022809e-07 7.9836537e-07 -389.38192 0 605267 -389.38192 -389.38192 7.7326451e-09 1.0014652e-08 -1.6482969e-09 1.483158e-08 -389.38192 0 Loop time of 0.661588 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372971904 -389.381915083 -389.381915083 Force two-norm initial, final = 1.17804 2.23948e-11 Force max component initial, final = 1.13475 1.79382e-11 Final line search alpha, max atom move = 1 1.79382e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53971 | 0.53971 | 0.53971 | 0.0 | 81.58 Neigh | 0.042324 | 0.042324 | 0.042324 | 0.0 | 6.40 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 3.14 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.12 Other | | 0.0578 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 122 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 : 605267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605267 -389.46438 -389.46438 -368.24716 -33.833743 -36.025013 -1034.8827 -389.46438 0 605300 -389.47346 -389.47346 -60.519257 -21.362915 -131.72591 -28.46895 -389.47346 0 605400 -389.47443 -389.47443 3.1248128 -2.194228 7.3415816 4.2270849 -389.47443 0 605500 -389.47447 -389.47447 2.2106361 5.1871531 -0.16200732 1.6067625 -389.47447 0 605600 -389.47447 -389.47447 -1.6260411 -1.8231788 -1.9329569 -1.1219877 -389.47447 0 605700 -389.47447 -389.47447 0.17441692 -0.028587232 0.28692691 0.26491107 -389.47447 0 605800 -389.47447 -389.47447 0.14540232 0.17318974 0.15901737 0.10399985 -389.47447 0 605900 -389.47447 -389.47447 0.11232084 -0.0045121185 0.25851248 0.082962161 -389.47447 0 606000 -389.47447 -389.47447 0.14687631 0.10946114 0.14844706 0.18272073 -389.47447 0 606100 -389.47447 -389.47447 0.0016456913 0.0026144351 0.0034191176 -0.0010964788 -389.47447 0 606200 -389.47447 -389.47447 0.00025299825 0.00028849387 0.00029489056 0.00017561031 -389.47447 0 606273 -389.47447 -389.47447 -7.7027359e-05 -0.00018971584 -3.2314226e-05 -9.0520076e-06 -389.47447 0 Loop time of 0.733423 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464380485 -389.474469062 -389.474469062 Force two-norm initial, final = 1.29276 2.33599e-07 Force max component initial, final = 1.25081 2.29126e-07 Final line search alpha, max atom move = 1 2.29126e-07 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60334 | 0.60334 | 0.60334 | 0.0 | 82.26 Neigh | 0.042508 | 0.042508 | 0.042508 | 0.0 | 5.80 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 3.09 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.12 Other | | 0.06389 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 126 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 : 606273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606273 -389.55922 -389.55922 -334.86219 -11.200425 -5.9978095 -987.38833 -389.55922 0 606300 -389.5671 -389.5671 80.815572 -107.64285 140.15644 209.93312 -389.5671 0 606400 -389.56803 -389.56803 2.7024827 4.4362156 2.3580704 1.3131621 -389.56803 0 606500 -389.56804 -389.56804 0.52403222 1.5465094 1.1199775 -1.0943902 -389.56804 0 606600 -389.56804 -389.56804 0.051278809 0.056721464 0.81361921 -0.71650425 -389.56804 0 606700 -389.56804 -389.56804 -0.042642493 -0.0083925768 -0.089278776 -0.030256127 -389.56804 0 606800 -389.56804 -389.56804 -0.0019350704 0.0036318553 0.0026314581 -0.012068525 -389.56804 0 606900 -389.56804 -389.56804 -0.00086557133 -0.0010560544 -0.00037954135 -0.0011611182 -389.56804 0 606986 -389.56804 -389.56804 -2.2678036e-06 3.0442824e-05 3.2614621e-05 -6.9860856e-05 -389.56804 0 Loop time of 0.529686 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559216699 -389.568044124 -389.568044124 Force two-norm initial, final = 1.23322 1.01664e-07 Force max component initial, final = 1.1926 8.43866e-08 Final line search alpha, max atom move = 1 8.43866e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4309 | 0.4309 | 0.4309 | 0.0 | 81.35 Neigh | 0.035585 | 0.035585 | 0.035585 | 0.0 | 6.72 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 3.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.13 Other | | 0.04567 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 606986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606986 -389.64453 -389.64453 -292.662 -50.27933 11.287967 -838.99464 -389.64453 0 607000 -389.64977 -389.64977 -20.405279 -394.21889 93.080442 239.92261 -389.64977 0 607100 -389.6508 -389.6508 5.9057428 15.921138 1.2789908 0.51709966 -389.6508 0 607200 -389.65083 -389.65083 2.8973106 4.233854 2.6961067 1.7619711 -389.65083 0 607300 -389.65083 -389.65083 0.013874538 -0.17745053 -0.42488245 0.6439566 -389.65083 0 607400 -389.65083 -389.65083 0.072943759 0.088399151 0.030272905 0.10015922 -389.65083 0 607500 -389.65083 -389.65083 0.00018715148 -0.00060535108 0.00095401109 0.00021279441 -389.65083 0 607600 -389.65083 -389.65083 1.6921196e-05 8.3559383e-06 2.361635e-05 1.8791299e-05 -389.65083 0 607700 -389.65083 -389.65083 -3.1643304e-07 3.1300885e-07 1.325293e-06 -2.5876009e-06 -389.65083 0 607784 -389.65083 -389.65083 -7.7305109e-08 -1.5510933e-07 -6.6386566e-08 -1.0419429e-08 -389.65083 0 Loop time of 0.574653 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644525827 -389.65082977 -389.65082977 Force two-norm initial, final = 1.05217 2.04412e-10 Force max component initial, final = 1.01279 1.87142e-10 Final line search alpha, max atom move = 1 1.87142e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47371 | 0.47371 | 0.47371 | 0.0 | 82.43 Neigh | 0.030817 | 0.030817 | 0.030817 | 0.0 | 5.36 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 3.13 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05131 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 607784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607784 -389.70846 -389.70846 -247.90661 -134.04855 22.068637 -631.73993 -389.70846 0 607800 -389.71139 -389.71139 -3.014198 13.389104 -12.025348 -10.40635 -389.71139 0 607900 -389.71192 -389.71192 -49.398417 -39.254656 -55.400467 -53.540127 -389.71192 0 608000 -389.71193 -389.71193 0.26319833 0.64742295 0.30037553 -0.1582035 -389.71193 0 608100 -389.71193 -389.71193 0.31315831 -0.15444854 0.61969631 0.47422716 -389.71193 0 608200 -389.71193 -389.71193 0.1241072 0.2822814 -0.093944121 0.18398431 -389.71193 0 608300 -389.71193 -389.71193 -7.9084133e-05 0.0015126977 -0.0001014543 -0.0016484957 -389.71193 0 608400 -389.71193 -389.71193 -4.5966616e-05 -0.00017532021 4.8206683e-06 3.2599693e-05 -389.71193 0 608500 -389.71193 -389.71193 -4.1692213e-06 -3.6478469e-06 -3.506287e-06 -5.35353e-06 -389.71193 0 608576 -389.71193 -389.71193 -2.8471088e-08 -1.4890308e-08 -5.4333693e-08 -1.6189263e-08 -389.71193 0 Loop time of 0.556349 on 1 procs for 792 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 = -389.708460113 -389.711933958 -389.711933958 Force two-norm initial, final = 0.808446 1.02239e-10 Force max component initial, final = 0.762265 6.55368e-11 Final line search alpha, max atom move = 1 6.55368e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46069 | 0.46069 | 0.46069 | 0.0 | 82.81 Neigh | 0.028938 | 0.028938 | 0.028938 | 0.0 | 5.20 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 3.15 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.12 Other | | 0.04844 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 608576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608576 -389.74198 -389.74198 -182.03967 -212.62406 47.313494 -380.80845 -389.74198 0 608600 -389.74299 -389.74299 -9.5305619 -15.978024 -8.4605832 -4.1530789 -389.74299 0 608700 -389.7431 -389.7431 -0.95420098 -2.3976732 1.2497398 -1.7146695 -389.7431 0 608800 -389.74311 -389.74311 1.1186999 2.0950303 0.93525528 0.32581408 -389.74311 0 608900 -389.74311 -389.74311 -0.12209582 -0.3774722 0.25171466 -0.24052993 -389.74311 0 609000 -389.74311 -389.74311 -0.01304726 0.0021793269 -0.0065503684 -0.034770738 -389.74311 0 609100 -389.74311 -389.74311 -1.065793e-05 -0.00018095164 0.00017178212 -2.2804264e-05 -389.74311 0 609200 -389.74311 -389.74311 -3.3624666e-07 5.1943976e-06 -5.1694131e-06 -1.0337245e-06 -389.74311 0 609300 -389.74311 -389.74311 -3.166909e-08 -3.9133927e-08 -3.2216934e-08 -2.365641e-08 -389.74311 0 609360 -389.74311 -389.74311 -2.1109573e-09 -1.8517451e-08 1.5107302e-08 -2.9227221e-09 -389.74311 0 Loop time of 0.569321 on 1 procs for 784 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 = -389.741979902 -389.743105903 -389.743105903 Force two-norm initial, final = 0.542822 3.37673e-11 Force max component initial, final = 0.459334 2.23327e-11 Final line search alpha, max atom move = 1 2.23327e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47979 | 0.47979 | 0.47979 | 0.0 | 84.27 Neigh | 0.020603 | 0.020603 | 0.020603 | 0.0 | 3.62 Comm | 0.017125 | 0.017125 | 0.017125 | 0.0 | 3.01 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.14 Other | | 0.05088 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 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 : 609360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609360 -389.74068 -389.74068 -93.937908 -264.3017 84.638103 -102.15013 -389.74068 0 609400 -389.74074 -389.74074 -0.59786926 -2.0346465 -0.1831098 0.42414846 -389.74074 0 609500 -389.74074 -389.74074 0.047344417 0.1659937 -0.31516763 0.29120718 -389.74074 0 609600 -389.74074 -389.74074 0.058484181 0.11163684 -0.02208561 0.085901317 -389.74074 0 609700 -389.74074 -389.74074 0.00074047507 0.0069577344 -0.0011402617 -0.0035960475 -389.74074 0 609800 -389.74074 -389.74074 -4.8877957e-05 -5.301787e-05 -5.7565807e-05 -3.6050195e-05 -389.74074 0 609872 -389.74074 -389.74074 -1.3942913e-06 -1.6206019e-06 -1.2536943e-06 -1.3085775e-06 -389.74074 0 Loop time of 0.3667 on 1 procs for 512 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 = -389.740678213 -389.740744476 -389.740744476 Force two-norm initial, final = 0.356934 5.80473e-09 Force max component initial, final = 0.318731 1.95446e-09 Final line search alpha, max atom move = 1 1.95446e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31637 | 0.31637 | 0.31637 | 0.0 | 86.28 Neigh | 0.0046961 | 0.0046961 | 0.0046961 | 0.0 | 1.28 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 2.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.12 Other | | 0.03431 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 609872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609872 -389.70723 -389.70723 8.2029926 -278.57765 120.40469 182.78194 -389.70723 0 609900 -389.70771 -389.70771 7.5215863 7.2786004 9.2382874 6.0478712 -389.70771 0 610000 -389.70773 -389.70773 -0.081045222 -0.53803256 0.075989789 0.2189071 -389.70773 0 610100 -389.70773 -389.70773 0.047496041 0.23033195 -0.13847067 0.050626845 -389.70773 0 610200 -389.70773 -389.70773 -0.21523775 -0.3437664 -0.15238317 -0.14956368 -389.70773 0 610300 -389.70773 -389.70773 0.051627532 -0.12435725 0.24166845 0.037571397 -389.70773 0 610302 -389.70773 -389.70773 0.014706305 0.021272196 0.015553531 0.0072931875 -389.70773 0 Loop time of 0.341421 on 1 procs for 430 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 = -389.707226332 -389.707732691 -389.707732691 Force two-norm initial, final = 0.43706 4.55234e-05 Force max component initial, final = 0.335914 2.56563e-05 Final line search alpha, max atom move = 1 2.56563e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2878 | 0.2878 | 0.2878 | 0.0 | 84.30 Neigh | 0.0091436 | 0.0091436 | 0.0091436 | 0.0 | 2.68 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 3.04 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.14 Other | | 0.03356 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 610302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610302 -389.65092 -389.65092 110.62058 -249.94351 144.3793 437.42594 -389.65092 0 610400 -389.65281 -389.65281 -14.864617 -6.7418773 -14.212832 -23.639143 -389.65281 0 610500 -389.65282 -389.65282 0.31798357 -1.3495075 0.70847584 1.5949824 -389.65282 0 610600 -389.65282 -389.65282 0.011005257 0.012230736 0.011577346 0.0092076891 -389.65282 0 610633 -389.65282 -389.65282 -0.0028387596 -0.0027302374 -0.0027234878 -0.0030625536 -389.65282 0 Loop time of 0.259074 on 1 procs for 331 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650923425 -389.652816716 -389.652816716 Force two-norm initial, final = 0.655532 7.79493e-06 Force max component initial, final = 0.527473 3.69271e-06 Final line search alpha, max atom move = 1 3.69271e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20892 | 0.20892 | 0.20892 | 0.0 | 80.64 Neigh | 0.018218 | 0.018218 | 0.018218 | 0.0 | 7.03 Comm | 0.008168 | 0.008168 | 0.008168 | 0.0 | 3.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.12 Other | | 0.0234 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 610633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610633 -389.58431 -389.58431 195.42169 -184.20301 154.38441 616.08366 -389.58431 0 610700 -389.58751 -389.58751 5.4003454 6.1722757 2.6412053 7.3875554 -389.58751 0 610800 -389.58758 -389.58758 -0.073845889 -0.11473131 -0.34794342 0.24113707 -389.58758 0 610900 -389.58758 -389.58758 -1.6128681 -0.61768136 -1.2923574 -2.9285655 -389.58758 0 611000 -389.58758 -389.58758 -0.083405176 -0.0073940905 -0.33983196 0.097010518 -389.58758 0 611100 -389.58758 -389.58758 -0.05435415 -0.016623684 0.077946582 -0.22438535 -389.58758 0 611200 -389.58758 -389.58758 -0.039015208 0.10787091 -0.20177512 -0.02314142 -389.58758 0 611300 -389.58758 -389.58758 -0.0062870854 -0.015665385 -0.025104388 0.021908517 -389.58758 0 611400 -389.58758 -389.58758 7.7378737e-05 0.00017675802 -4.4866651e-05 0.00010024484 -389.58758 0 611500 -389.58758 -389.58758 1.2126974e-05 5.1745257e-06 2.4198101e-05 7.0082945e-06 -389.58758 0 611600 -389.58758 -389.58758 5.577492e-08 -1.3325964e-08 -9.2757885e-08 2.7340861e-07 -389.58758 0 611647 -389.58758 -389.58758 -4.0209766e-11 5.2704644e-09 -2.6291182e-09 -2.7619755e-09 -389.58758 0 Loop time of 0.728523 on 1 procs for 1014 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 = -389.584310854 -389.5875838 -389.5875838 Force two-norm initial, final = 0.828208 1.23283e-11 Force max component initial, final = 0.743036 6.35928e-12 Final line search alpha, max atom move = 1 6.35928e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61364 | 0.61364 | 0.61364 | 0.0 | 84.23 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 3.61 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 3.04 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.14 Other | | 0.06528 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 611647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611647 -389.519 -389.519 247.54705 -98.689306 152.84651 688.48394 -389.519 0 611700 -389.52277 -389.52277 -33.572889 80.535971 -107.42652 -73.828117 -389.52277 0 611800 -389.52288 -389.52288 -0.12779334 -0.12934259 0.77402417 -1.0280616 -389.52288 0 611900 -389.52288 -389.52288 -0.172059 -0.093231461 -0.39369779 -0.029247741 -389.52288 0 612000 -389.52288 -389.52288 0.026815168 -0.11152868 0.55152856 -0.35955437 -389.52288 0 612100 -389.52288 -389.52288 0.021876003 0.0344913 0.012634375 0.018502334 -389.52288 0 612200 -389.52288 -389.52288 8.4718836e-05 0.00036345179 0.00065355316 -0.00076284845 -389.52288 0 612300 -389.52288 -389.52288 0.00088357679 0.00070939419 0.0019042571 3.7079052e-05 -389.52288 0 612400 -389.52288 -389.52288 3.1656e-06 8.9019967e-06 8.8794722e-06 -8.2846689e-06 -389.52288 0 612500 -389.52288 -389.52288 6.9190133e-08 -2.7570523e-09 1.4961855e-07 6.0708899e-08 -389.52288 0 612590 -389.52288 -389.52288 -3.2320769e-10 -2.1550724e-09 7.1879681e-10 4.6665246e-10 -389.52288 0 Loop time of 0.691852 on 1 procs for 943 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 = -389.518996191 -389.522881969 -389.522881969 Force two-norm initial, final = 0.891513 5.04087e-12 Force max component initial, final = 0.8306 2.60107e-12 Final line search alpha, max atom move = 1 2.60107e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57555 | 0.57555 | 0.57555 | 0.0 | 83.19 Neigh | 0.031844 | 0.031844 | 0.031844 | 0.0 | 4.60 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 3.08 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.06218 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 612590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612590 -389.46307 -389.46307 268.61663 -11.284589 141.0915 676.04297 -389.46307 0 612600 -389.46583 -389.46583 -94.618395 -92.444619 -52.262252 -139.14831 -389.46583 0 612700 -389.46675 -389.46675 -3.6647888 4.9478114 -12.312765 -3.6294127 -389.46675 0 612800 -389.46677 -389.46677 -1.2869116 -1.3373518 -3.0406839 0.51730107 -389.46677 0 612900 -389.46677 -389.46677 0.19202094 0.32128909 1.5212227 -1.2664489 -389.46677 0 613000 -389.46677 -389.46677 -0.061929714 -0.057193899 -0.11964751 -0.0089477327 -389.46677 0 613100 -389.46677 -389.46677 -0.02218817 -0.017285798 -0.022894874 -0.026383837 -389.46677 0 613200 -389.46677 -389.46677 -0.0055764154 0.0023779083 -0.0093589809 -0.0097481736 -389.46677 0 613205 -389.46677 -389.46677 0.0044521245 0.006837417 0.0030788801 0.0034400764 -389.46677 0 Loop time of 0.464365 on 1 procs for 615 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 = -389.46307426 -389.466770378 -389.466770378 Force two-norm initial, final = 0.863854 1.57122e-05 Force max component initial, final = 0.815895 8.25529e-06 Final line search alpha, max atom move = 1 8.25529e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36997 | 0.36997 | 0.36997 | 0.0 | 79.67 Neigh | 0.038621 | 0.038621 | 0.038621 | 0.0 | 8.32 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.11 Other | | 0.04007 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613205 -389.42104 -389.42104 252.77349 36.171658 115.14916 606.99965 -389.42104 0 613300 -389.42397 -389.42397 -11.07525 -38.061295 -9.8107537 14.646299 -389.42397 0 613400 -389.42398 -389.42398 -0.87241388 0.918673 0.43425335 -3.970168 -389.42398 0 613500 -389.42398 -389.42398 -0.11255024 -0.27815481 -0.2225955 0.16309959 -389.42398 0 613600 -389.42398 -389.42398 -7.6963951e-05 0.0011300671 -0.0013620541 1.0952133e-06 -389.42398 0 613700 -389.42398 -389.42398 -8.7042257e-08 -1.1590299e-07 -6.7222414e-08 -7.8001365e-08 -389.42398 0 613779 -389.42398 -389.42398 8.3420394e-11 -1.1752667e-09 1.7840025e-09 -3.5847455e-10 -389.42398 0 Loop time of 0.423071 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421044617 -389.423977017 -389.423977017 Force two-norm initial, final = 0.772251 1.00336e-11 Force max component initial, final = 0.73287 2.58196e-12 Final line search alpha, max atom move = 1 2.58196e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34475 | 0.34475 | 0.34475 | 0.0 | 81.49 Neigh | 0.026112 | 0.026112 | 0.026112 | 0.0 | 6.17 Comm | 0.013522 | 0.013522 | 0.013522 | 0.0 | 3.20 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.03808 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 613779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613779 -389.3935 -389.3935 199.89821 25.400229 77.496216 496.79818 -389.3935 0 613800 -389.39504 -389.39504 45.748835 44.991516 76.032134 16.222856 -389.39504 0 613900 -389.39538 -389.39538 6.2128768 11.87665 12.760996 -5.9990156 -389.39538 0 614000 -389.39539 -389.39539 2.2538727 3.6113028 0.74091097 2.4094042 -389.39539 0 614100 -389.39539 -389.39539 -0.10082186 -0.067934332 0.11132808 -0.34585931 -389.39539 0 614200 -389.39539 -389.39539 -0.01339176 0.10062383 0.02207203 -0.16287114 -389.39539 0 614300 -389.39539 -389.39539 0.00070702122 -0.00015368259 0.00095013428 0.001324612 -389.39539 0 614400 -389.39539 -389.39539 -8.3805039e-06 -1.5074417e-05 -1.1898112e-05 1.8310171e-06 -389.39539 0 614500 -389.39539 -389.39539 -1.4143469e-07 -4.1634539e-07 -3.214913e-07 3.1353262e-07 -389.39539 0 614530 -389.39539 -389.39539 1.253928e-08 1.1574858e-08 1.2819779e-08 1.3223204e-08 -389.39539 0 Loop time of 0.830871 on 1 procs for 751 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39349512 -389.395392327 -389.395392327 Force two-norm initial, final = 0.626292 2.94009e-11 Force max component initial, final = 0.600053 1.59719e-11 Final line search alpha, max atom move = 1 1.59719e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65878 | 0.65878 | 0.65878 | 0.0 | 79.29 Neigh | 0.039986 | 0.039986 | 0.039986 | 0.0 | 4.81 Comm | 0.037538 | 0.037538 | 0.037538 | 0.0 | 4.52 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.09359 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 614530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614530 -389.37838 -389.37838 153.73246 34.74957 46.310209 380.1376 -389.37838 0 614600 -389.37939 -389.37939 2.1541608 8.1937501 3.2275188 -4.9587863 -389.37939 0 614700 -389.37942 -389.37942 0.086936383 1.7685204 -0.90109065 -0.60662057 -389.37942 0 614800 -389.37942 -389.37942 -0.36949166 -0.79505695 -0.6287847 0.31536667 -389.37942 0 614900 -389.37942 -389.37942 0.0099515134 0.012688511 0.024501522 -0.0073354929 -389.37942 0 615000 -389.37942 -389.37942 -0.0012574378 -0.014374261 0.025456203 -0.014854255 -389.37942 0 615100 -389.37942 -389.37942 -0.00067170691 -0.073657731 0.071588995 5.3614912e-05 -389.37942 0 615200 -389.37942 -389.37942 -0.00023374962 0.0024101467 0.012498431 -0.015609826 -389.37942 0 615250 -389.37942 -389.37942 0.0036586027 0.0025109759 0.0047389447 0.0037258873 -389.37942 0 Loop time of 1.3256 on 1 procs for 720 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378379231 -389.379418166 -389.379418166 Force two-norm initial, final = 0.476179 1.02733e-05 Force max component initial, final = 0.459294 5.72724e-06 Final line search alpha, max atom move = 1 5.72724e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 85.13 Neigh | 0.030756 | 0.030756 | 0.030756 | 0.0 | 2.32 Comm | 0.03699 | 0.03699 | 0.03699 | 0.0 | 2.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.1283 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 615250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615250 -389.3729 -389.3729 110.00367 45.678926 26.371524 257.96055 -389.3729 0 615300 -389.37329 -389.37329 -0.72882007 2.6335671 7.7799326 -12.59996 -389.37329 0 615400 -389.37331 -389.37331 -1.36632 -0.90893408 -0.95796098 -2.2320649 -389.37331 0 615500 -389.37332 -389.37332 -0.88340955 -0.90125324 -0.75890019 -0.99007521 -389.37332 0 615600 -389.37332 -389.37332 -0.183934 -0.028297539 0.011212085 -0.53471655 -389.37332 0 615700 -389.37332 -389.37332 0.0024857796 0.0099014237 -0.00048098417 -0.0019631006 -389.37332 0 615800 -389.37332 -389.37332 0.00080671227 0.0011610217 0.00079851971 0.00046059535 -389.37332 0 615900 -389.37332 -389.37332 6.086588e-06 5.3122051e-05 3.1902403e-05 -6.676469e-05 -389.37332 0 615918 -389.37332 -389.37332 5.4292143e-05 0.00010367759 2.2336795e-05 3.6862043e-05 -389.37332 0 Loop time of 0.970929 on 1 procs for 668 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372898387 -389.373315235 -389.373315235 Force two-norm initial, final = 0.323777 1.54835e-07 Force max component initial, final = 0.311754 1.25317e-07 Final line search alpha, max atom move = 1 1.25317e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 83.37 Neigh | 0.015579 | 0.015579 | 0.015579 | 0.0 | 1.60 Comm | 0.03548 | 0.03548 | 0.03548 | 0.0 | 3.65 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.1094 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 615918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615918 -389.3741 -389.3741 52.056643 22.261224 10.310965 123.59774 -389.3741 0 616000 -389.37416 -389.37416 2.1596134 2.8619242 0.65678263 2.9601335 -389.37416 0 616100 -389.37416 -389.37416 -1.1230212 -0.50328805 -1.1587081 -1.7070673 -389.37416 0 616200 -389.37416 -389.37416 -0.056320623 -0.048726557 -0.057935065 -0.062300246 -389.37416 0 616300 -389.37416 -389.37416 0.00072552592 0.00043287189 0.0010505009 0.00069320493 -389.37416 0 616386 -389.37416 -389.37416 7.8796443e-06 8.4212753e-06 8.6197722e-06 6.5978853e-06 -389.37416 0 Loop time of 0.710377 on 1 procs for 468 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374095606 -389.374159053 -389.374159053 Force two-norm initial, final = 0.153171 1.8976e-08 Force max component initial, final = 0.149398 1.042e-08 Final line search alpha, max atom move = 1 1.042e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56899 | 0.56899 | 0.56899 | 0.0 | 80.10 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 1.60 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 4.83 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.095 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 616386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616386 -389.38128 -389.38128 -5.7049702 1.0065584 -5.2881758 -12.833293 -389.38128 0 616400 -389.38133 -389.38133 -5.8673063 -4.055901 -2.5542386 -10.991779 -389.38133 0 616500 -389.38133 -389.38133 0.49998362 -0.65354548 -0.63245743 2.7859538 -389.38133 0 616600 -389.38133 -389.38133 0.22210141 0.1769853 -0.032720089 0.52203901 -389.38133 0 616700 -389.38133 -389.38133 -0.045274733 0.061220768 -0.13853782 -0.058507144 -389.38133 0 616800 -389.38133 -389.38133 -0.013053154 -0.013562485 -0.026283696 0.00068672015 -389.38133 0 616900 -389.38133 -389.38133 -0.00012899094 2.2967939e-05 -0.00054668868 0.00013674792 -389.38133 0 616939 -389.38133 -389.38133 1.9686571e-05 -0.00016909699 6.0193389e-05 0.00016796332 -389.38133 0 Loop time of 0.714478 on 1 procs for 553 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381282415 -389.38133279 -389.38133279 Force two-norm initial, final = 0.0369041 3.02262e-07 Force max component initial, final = 0.0155134 2.04408e-07 Final line search alpha, max atom move = 1 2.04408e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59585 | 0.59585 | 0.59585 | 0.0 | 83.40 Neigh | 0.0037251 | 0.0037251 | 0.0037251 | 0.0 | 0.52 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 3.63 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.08823 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 616939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616939 -389.39646 -389.39646 -47.680957 11.362177 -22.695826 -131.70922 -389.39646 0 617000 -389.39679 -389.39679 -0.93872065 -1.3932409 -1.3135625 -0.10935854 -389.39679 0 617100 -389.3968 -389.3968 -1.5005445 -1.0306616 -1.5253057 -1.9456664 -389.3968 0 617200 -389.3968 -389.3968 -0.19896726 0.025178053 -0.35069765 -0.27138219 -389.3968 0 617300 -389.3968 -389.3968 0.13897626 0.098855925 0.29827794 0.019794909 -389.3968 0 617400 -389.3968 -389.3968 -0.0092911577 0.012323676 0.028518182 -0.068715331 -389.3968 0 617436 -389.3968 -389.3968 -0.0043539496 0.0035473822 -0.0098020196 -0.0068072114 -389.3968 0 Loop time of 0.793097 on 1 procs for 497 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396459467 -389.396798681 -389.396798681 Force two-norm initial, final = 0.177461 1.70908e-05 Force max component initial, final = 0.159212 1.18477e-05 Final line search alpha, max atom move = 1 1.18477e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55498 | 0.55498 | 0.55498 | 0.0 | 69.98 Neigh | 0.054381 | 0.054381 | 0.054381 | 0.0 | 6.86 Comm | 0.04129 | 0.04129 | 0.04129 | 0.0 | 5.21 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.1418 | | | 17.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 617436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617436 -389.42157 -389.42157 -81.349754 27.976642 -47.28207 -224.74383 -389.42157 0 617500 -389.42237 -389.42237 5.8061321 -3.6718848 16.39072 4.6995612 -389.42237 0 617600 -389.42239 -389.42239 4.3492332 0.31345288 5.9226791 6.8115676 -389.42239 0 617700 -389.42239 -389.42239 -0.72480015 -0.47217317 1.3036915 -3.0059187 -389.42239 0 617800 -389.42239 -389.42239 1.2770249 1.581675 1.4783128 0.77108677 -389.42239 0 617900 -389.42239 -389.42239 -0.15977814 -0.2717455 -0.03805774 -0.16953117 -389.42239 0 618000 -389.42239 -389.42239 0.070202189 0.006864322 0.16878557 0.034956674 -389.42239 0 618100 -389.42239 -389.42239 -0.0046472804 -0.044842426 0.016610727 0.014289858 -389.42239 0 618200 -389.42239 -389.42239 2.1543273e-05 2.454884e-05 1.4416391e-05 2.5664587e-05 -389.42239 0 618300 -389.42239 -389.42239 1.0943281e-07 7.2072404e-08 1.5220032e-07 1.0402572e-07 -389.42239 0 618400 -389.42239 -389.42239 2.7413691e-09 3.2134838e-09 2.1170365e-08 -1.6159741e-08 -389.42239 0 618453 -389.42239 -389.42239 7.1249509e-09 2.1859219e-09 1.2087803e-08 7.1011282e-09 -389.42239 0 Loop time of 0.861598 on 1 procs for 1017 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421572128 -389.422390109 -389.422390109 Force two-norm initial, final = 0.299867 1.73181e-11 Force max component initial, final = 0.271646 1.46082e-11 Final line search alpha, max atom move = 1 1.46082e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72976 | 0.72976 | 0.72976 | 0.0 | 84.70 Neigh | 0.031533 | 0.031533 | 0.031533 | 0.0 | 3.66 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 2.73 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.0757 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 95 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 : 618453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618453 -389.45721 -389.45721 -124.7502 9.3816287 -79.236609 -304.39563 -389.45721 0 618500 -389.45858 -389.45858 -11.244446 5.0728591 -17.918019 -20.888177 -389.45858 0 618600 -389.45865 -389.45865 1.7944864 1.0631728 -2.1169887 6.437275 -389.45865 0 618700 -389.45865 -389.45865 -0.33068793 -0.37530797 -0.49226469 -0.12449115 -389.45865 0 618800 -389.45865 -389.45865 0.059504201 0.21703934 -0.033956483 -0.0045702562 -389.45865 0 618900 -389.45865 -389.45865 0.0050404982 -0.014473219 0.0052709293 0.024323785 -389.45865 0 619000 -389.45865 -389.45865 0.011098772 0.0070822604 -0.020938976 0.04715303 -389.45865 0 619100 -389.45865 -389.45865 0.00024205545 0.001318437 0.00088012764 -0.0014723983 -389.45865 0 619162 -389.45865 -389.45865 1.4491393e-06 -0.0026667539 0.002395738 0.00027536333 -389.45865 0 Loop time of 0.648161 on 1 procs for 709 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457211658 -389.458653029 -389.458653029 Force two-norm initial, final = 0.406142 4.36177e-06 Force max component initial, final = 0.367859 3.222e-06 Final line search alpha, max atom move = 1 3.222e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52858 | 0.52858 | 0.52858 | 0.0 | 81.55 Neigh | 0.039131 | 0.039131 | 0.039131 | 0.0 | 6.04 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 2.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.06117 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 103 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 : 619162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619162 -389.50253 -389.50253 -149.16193 21.172584 -103.48793 -365.17045 -389.50253 0 619200 -389.50443 -389.50443 4.2310044 -0.54428175 4.3605264 8.8767687 -389.50443 0 619300 -389.50454 -389.50454 3.0194868 -0.0938766 6.0030896 3.1492474 -389.50454 0 619400 -389.50454 -389.50454 0.7912399 0.59725794 0.62556892 1.1508928 -389.50454 0 619500 -389.50454 -389.50454 0.13360425 0.18225158 0.32878026 -0.11021908 -389.50454 0 619600 -389.50454 -389.50454 -5.4924757e-05 0.01332396 -0.020363541 0.0068748074 -389.50454 0 619700 -389.50454 -389.50454 1.937026e-05 1.0182367e-05 -3.8901822e-05 8.6830236e-05 -389.50454 0 619749 -389.50454 -389.50454 -6.1290869e-07 -2.9836674e-06 -6.1438562e-06 7.2887975e-06 -389.50454 0 Loop time of 0.434008 on 1 procs for 587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502532392 -389.504541206 -389.504541206 Force two-norm initial, final = 0.48877 1.22397e-08 Force max component initial, final = 0.441202 8.80612e-09 Final line search alpha, max atom move = 1 8.80612e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3638 | 0.3638 | 0.3638 | 0.0 | 83.82 Neigh | 0.016188 | 0.016188 | 0.016188 | 0.0 | 3.73 Comm | 0.013233 | 0.013233 | 0.013233 | 0.0 | 3.05 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.12 Other | | 0.04015 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 619749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619749 -389.55422 -389.55422 -148.29624 74.335951 -111.95464 -407.27002 -389.55422 0 619800 -389.55648 -389.55648 -28.976429 -26.014285 -39.645945 -21.269057 -389.55648 0 619900 -389.55657 -389.55657 -0.81100323 -1.1183915 0.63646408 -1.9510823 -389.55657 0 620000 -389.55657 -389.55657 0.065222297 0.056023136 -0.13877062 0.27841437 -389.55657 0 620100 -389.55657 -389.55657 0.1783836 0.14847857 0.14704207 0.23963014 -389.55657 0 620200 -389.55657 -389.55657 0.40902626 0.35108285 0.62652391 0.24947203 -389.55657 0 620300 -389.55657 -389.55657 0.060442083 0.081236572 -0.040936323 0.141026 -389.55657 0 620400 -389.55657 -389.55657 0.19484015 0.17696061 0.21991143 0.18764843 -389.55657 0 620500 -389.55657 -389.55657 0.0035448084 -0.025239494 -0.0039693489 0.039843268 -389.55657 0 620600 -389.55657 -389.55657 1.8961347e-05 2.0961025e-05 2.2398067e-05 1.3524949e-05 -389.55657 0 620700 -389.55657 -389.55657 1.701816e-06 2.0248535e-06 9.6888015e-07 2.1117145e-06 -389.55657 0 620745 -389.55657 -389.55657 2.6096593e-08 1.8658619e-08 2.534631e-08 3.4284851e-08 -389.55657 0 Loop time of 0.863813 on 1 procs for 996 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554224073 -389.556570191 -389.556570191 Force two-norm initial, final = 0.547513 6.65969e-11 Force max component initial, final = 0.491934 4.1412e-11 Final line search alpha, max atom move = 1 4.1412e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73691 | 0.73691 | 0.73691 | 0.0 | 85.31 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 2.37 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 2.64 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.11 Other | | 0.08248 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 620745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620745 -389.60696 -389.60696 -140.30386 124.88809 -110.17566 -435.624 -389.60696 0 620800 -389.60927 -389.60927 -3.9540531 2.7362344 -6.6413374 -7.9570564 -389.60927 0 620900 -389.60935 -389.60935 2.2685789 5.9940118 -4.3659559 5.1776807 -389.60935 0 621000 -389.60935 -389.60935 0.17456404 0.86884387 0.99856311 -1.3437148 -389.60935 0 621100 -389.60935 -389.60935 0.098190341 0.058660265 0.12632531 0.10958545 -389.60935 0 621200 -389.60935 -389.60935 -0.01837897 -0.023136758 -0.011371792 -0.020628359 -389.60935 0 621300 -389.60935 -389.60935 6.4599475e-07 -8.5788509e-05 1.8194646e-05 6.9531847e-05 -389.60935 0 621400 -389.60935 -389.60935 9.5901033e-07 1.5619338e-06 -4.0148233e-08 1.3552455e-06 -389.60935 0 621500 -389.60935 -389.60935 7.7081843e-08 2.3083986e-07 -5.7893913e-07 5.793448e-07 -389.60935 0 621532 -389.60935 -389.60935 5.9374784e-08 3.044782e-08 7.4695835e-08 7.2980696e-08 -389.60935 0 Loop time of 0.677976 on 1 procs for 787 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.606955552 -389.609350943 -389.609350943 Force two-norm initial, final = 0.589029 1.32363e-10 Force max component initial, final = 0.526037 9.01805e-11 Final line search alpha, max atom move = 1 9.01805e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56005 | 0.56005 | 0.56005 | 0.0 | 82.61 Neigh | 0.030234 | 0.030234 | 0.030234 | 0.0 | 4.46 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 4.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.05476 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 621532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621532 -389.65417 -389.65417 -119.93568 157.55685 -101.89406 -415.46984 -389.65417 0 621600 -389.65603 -389.65603 24.813152 33.884069 6.2352188 34.320168 -389.65603 0 621700 -389.65608 -389.65608 -1.9583865 -2.664131 -0.96599432 -2.2450342 -389.65608 0 621800 -389.65608 -389.65608 0.1841274 0.64278579 0.50310729 -0.59351088 -389.65608 0 621900 -389.65608 -389.65608 -0.42044517 -0.61814136 -0.3001926 -0.34300155 -389.65608 0 622000 -389.65608 -389.65608 0.0028848167 0.0095783476 0.015198355 -0.016122253 -389.65608 0 622100 -389.65608 -389.65608 -0.0017612588 -0.0015034853 -0.0025207331 -0.0012595581 -389.65608 0 622200 -389.65608 -389.65608 2.8572945e-05 -0.00010912196 0.00018029609 1.4544706e-05 -389.65608 0 622300 -389.65608 -389.65608 2.1993282e-08 2.0861927e-07 -1.5174143e-07 9.1020062e-09 -389.65608 0 622312 -389.65608 -389.65608 -2.3877214e-07 -3.4607203e-07 -2.7492056e-07 -9.5323824e-08 -389.65608 0 Loop time of 0.911961 on 1 procs for 780 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654166968 -389.656078978 -389.656078978 Force two-norm initial, final = 0.569943 5.46295e-10 Force max component initial, final = 0.501562 4.17627e-10 Final line search alpha, max atom move = 1 4.17627e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76647 | 0.76647 | 0.76647 | 0.0 | 84.05 Neigh | 0.02452 | 0.02452 | 0.02452 | 0.0 | 2.69 Comm | 0.034229 | 0.034229 | 0.034229 | 0.0 | 3.75 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.08 Other | | 0.08583 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 622312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622312 -389.68763 -389.68763 -76.256991 173.30686 -87.287175 -314.79066 -389.68763 0 622400 -389.68853 -389.68853 3.5191612 5.562443 5.1182687 -0.12322818 -389.68853 0 622500 -389.68855 -389.68855 -0.72416276 0.24785543 -1.4840153 -0.9363284 -389.68855 0 622600 -389.68855 -389.68855 -0.0081071057 -0.29425924 0.12722084 0.14271709 -389.68855 0 622700 -389.68855 -389.68855 0.0085190283 0.0064568333 0.0055491748 0.013551077 -389.68855 0 622800 -389.68855 -389.68855 0.01177744 0.05102109 0.014677711 -0.030366481 -389.68855 0 622900 -389.68855 -389.68855 -0.00021284968 -0.00033446792 -7.8431385e-05 -0.00022564972 -389.68855 0 623000 -389.68855 -389.68855 -3.7304574e-08 2.5589243e-07 6.2142829e-07 -9.8923444e-07 -389.68855 0 623100 -389.68855 -389.68855 -8.3084566e-08 -5.2809968e-08 -1.3237685e-07 -6.4066878e-08 -389.68855 0 623183 -389.68855 -389.68855 -8.6743991e-09 -6.0271051e-09 -9.2627623e-09 -1.073333e-08 -389.68855 0 Loop time of 1.12878 on 1 procs for 871 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68762677 -389.688546829 -389.688546829 Force two-norm initial, final = 0.456765 2.56929e-11 Force max component initial, final = 0.379929 1.29552e-11 Final line search alpha, max atom move = 1 1.29552e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95168 | 0.95168 | 0.95168 | 0.0 | 84.31 Neigh | 0.030165 | 0.030165 | 0.030165 | 0.0 | 2.67 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 1.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.1251 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 623183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623183 -389.69862 -389.69862 -13.575822 166.97681 -66.106814 -141.59746 -389.69862 0 623200 -389.69869 -389.69869 8.3091124 -3.8013706 26.474467 2.2542409 -389.69869 0 623300 -389.69873 -389.69873 3.407525 4.3342663 2.6918797 3.1964292 -389.69873 0 623400 -389.69873 -389.69873 0.05310188 -0.11059797 -0.063830832 0.33373444 -389.69873 0 623500 -389.69873 -389.69873 0.0046935103 -0.06729159 0.16478066 -0.083408544 -389.69873 0 623600 -389.69873 -389.69873 0.00039874511 0.0026620421 -0.0047472424 0.0032814356 -389.69873 0 623700 -389.69873 -389.69873 3.0907243e-06 -0.00012477078 -3.4261656e-05 0.0001683046 -389.69873 0 623710 -389.69873 -389.69873 3.8359474e-06 0.00017652599 -0.00029131176 0.00012629361 -389.69873 0 Loop time of 0.488069 on 1 procs for 527 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.698619426 -389.698727437 -389.698727437 Force two-norm initial, final = 0.276786 4.54325e-07 Force max component initial, final = 0.201497 3.51544e-07 Final line search alpha, max atom move = 1 3.51544e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42516 | 0.42516 | 0.42516 | 0.0 | 87.11 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 2.74 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 2.50 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.11 Other | | 0.03668 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 623710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623710 -389.68117 -389.68117 57.115295 132.08293 -41.586592 80.849544 -389.68117 0 623800 -389.68151 -389.68151 0.56777429 3.2730841 0.39260535 -1.9623666 -389.68151 0 623900 -389.68151 -389.68151 -0.086125065 -0.096330045 0.049481745 -0.21152689 -389.68151 0 624000 -389.68151 -389.68151 -0.0082700693 -0.0078896669 -0.0093370104 -0.0075835305 -389.68151 0 624100 -389.68151 -389.68151 -0.053361493 -0.072012537 -0.073406323 -0.01466562 -389.68151 0 624124 -389.68151 -389.68151 -0.00079947906 0.0021584671 -0.0027145584 -0.0018423458 -389.68151 0 Loop time of 0.382682 on 1 procs for 414 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.681169436 -389.681506809 -389.681506809 Force two-norm initial, final = 0.209858 7.42292e-06 Force max component initial, final = 0.159383 3.27602e-06 Final line search alpha, max atom move = 1 3.27602e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31363 | 0.31363 | 0.31363 | 0.0 | 81.95 Neigh | 0.0084932 | 0.0084932 | 0.0084932 | 0.0 | 2.22 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 4.52 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.10 Other | | 0.04282 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 624124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624124 -389.63462 -389.63462 124.80857 68.322015 -22.117783 328.22148 -389.63462 0 624200 -389.63652 -389.63652 -10.197009 0.3436309 -35.394754 4.4600953 -389.63652 0 624300 -389.63653 -389.63653 -3.9535524 -5.5300162 -0.69551104 -5.6351298 -389.63653 0 624400 -389.63654 -389.63654 -0.073068699 -0.017930131 -0.05854718 -0.14272879 -389.63654 0 624500 -389.63654 -389.63654 -0.0057171587 -0.0097481866 0.018935817 -0.026339107 -389.63654 0 624600 -389.63654 -389.63654 -0.0050950744 -0.0031303255 -0.0043519172 -0.0078029806 -389.63654 0 624700 -389.63654 -389.63654 -5.2997841e-05 -6.2754027e-05 5.0148107e-05 -0.0001463876 -389.63654 0 624800 -389.63654 -389.63654 -1.1564835e-07 -8.2252851e-07 3.2691264e-07 1.4867081e-07 -389.63654 0 624900 -389.63654 -389.63654 3.725634e-09 5.9703274e-09 4.2675366e-09 9.3903797e-10 -389.63654 0 624926 -389.63654 -389.63654 -5.0235417e-09 4.1477844e-09 -1.8973108e-09 -1.7321099e-08 -389.63654 0 Loop time of 0.660303 on 1 procs for 802 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634615058 -389.636535087 -389.636535087 Force two-norm initial, final = 0.444039 2.19004e-11 Force max component initial, final = 0.396097 2.0903e-11 Final line search alpha, max atom move = 1 2.0903e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55906 | 0.55906 | 0.55906 | 0.0 | 84.67 Neigh | 0.026309 | 0.026309 | 0.026309 | 0.0 | 3.98 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 2.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.11 Other | | 0.05544 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 624926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624926 -389.56374 -389.56374 184.42345 -8.4482005 -12.4462 574.16476 -389.56374 0 625000 -389.56806 -389.56806 8.8148944 22.153712 -2.8409669 7.131938 -389.56806 0 625100 -389.56813 -389.56813 -1.3066836 -1.6787667 1.8326575 -4.0739417 -389.56813 0 625200 -389.56813 -389.56813 0.32956348 -0.25754105 0.99884957 0.24738193 -389.56813 0 625300 -389.56813 -389.56813 0.0071470821 0.012213136 0.0090368996 0.00019121086 -389.56813 0 625374 -389.56813 -389.56813 0.0006736098 0.0013114125 0.00091198491 -0.00020256805 -389.56813 0 Loop time of 0.521986 on 1 procs for 448 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56374476 -389.568127716 -389.568127716 Force two-norm initial, final = 0.742429 2.17252e-06 Force max component initial, final = 0.693049 1.58361e-06 Final line search alpha, max atom move = 1 1.58361e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38048 | 0.38048 | 0.38048 | 0.0 | 72.89 Neigh | 0.059142 | 0.059142 | 0.059142 | 0.0 | 11.33 Comm | 0.028059 | 0.028059 | 0.028059 | 0.0 | 5.38 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.10 Other | | 0.05373 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625374 -389.47736 -389.47736 244.71037 -56.0589 0.16926121 790.02074 -389.47736 0 625400 -389.48342 -389.48342 27.818748 44.551042 14.260149 24.645054 -389.48342 0 625500 -389.48428 -389.48428 -6.8379018 -20.84167 -3.461732 3.7896962 -389.48428 0 625600 -389.48431 -389.48431 -0.54213254 -0.80263373 -0.22895901 -0.59480489 -389.48431 0 625700 -389.48431 -389.48431 -0.3206856 -0.95377685 -0.35583776 0.3475578 -389.48431 0 625800 -389.48431 -389.48431 -0.14682023 -0.1180876 -0.062706204 -0.25966689 -389.48431 0 625900 -389.48431 -389.48431 0.087184847 0.10818908 0.077395079 0.075970383 -389.48431 0 626000 -389.48431 -389.48431 -0.14464133 -0.15355475 -0.060713693 -0.21965554 -389.48431 0 626100 -389.48431 -389.48431 0.1544393 0.19677454 0.07337546 0.1931679 -389.48431 0 626109 -389.48431 -389.48431 -0.024476714 -0.055276639 0.029375523 -0.047529025 -389.48431 0 Loop time of 0.92675 on 1 procs for 735 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477356359 -389.484307838 -389.484307838 Force two-norm initial, final = 1.00981 9.6333e-05 Force max component initial, final = 0.953913 6.67826e-05 Final line search alpha, max atom move = 1 6.67826e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76198 | 0.76198 | 0.76198 | 0.0 | 82.22 Neigh | 0.035586 | 0.035586 | 0.035586 | 0.0 | 3.84 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 3.50 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.08 Other | | 0.09589 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 626109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626109 -389.38678 -389.38678 308.34538 -39.86909 28.958546 935.94667 -389.38678 0 626200 -389.39541 -389.39541 -6.9807452 13.256006 -36.408053 2.2098119 -389.39541 0 626300 -389.3955 -389.3955 -0.39911167 -2.4296691 -1.9081856 3.1405196 -389.3955 0 626400 -389.39551 -389.39551 2.4474409 6.1432653 -3.9146394 5.1136967 -389.39551 0 626500 -389.39551 -389.39551 0.010570372 0.0143334 0.033724623 -0.016346907 -389.39551 0 626600 -389.39551 -389.39551 0.0038821599 0.0015676066 0.0038746053 0.0062042678 -389.39551 0 626700 -389.39551 -389.39551 8.7097975e-05 0.00015635381 4.2584915e-05 6.2355201e-05 -389.39551 0 626800 -389.39551 -389.39551 3.4025974e-06 2.9723404e-06 3.7743967e-06 3.461055e-06 -389.39551 0 626900 -389.39551 -389.39551 -2.7445098e-08 -2.9896448e-08 -1.5406177e-07 1.0162293e-07 -389.39551 0 626902 -389.39551 -389.39551 -4.6585559e-09 -2.3102512e-09 -4.860673e-09 -6.8047436e-09 -389.39551 0 Loop time of 0.765649 on 1 procs for 793 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386780027 -389.395508765 -389.395508765 Force two-norm initial, final = 1.186 2.23769e-11 Force max component initial, final = 1.13062 8.21975e-12 Final line search alpha, max atom move = 1 8.21975e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63663 | 0.63663 | 0.63663 | 0.0 | 83.15 Neigh | 0.051999 | 0.051999 | 0.051999 | 0.0 | 6.79 Comm | 0.02045 | 0.02045 | 0.02045 | 0.0 | 2.67 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.10 Other | | 0.05567 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626902 -389.30222 -389.30222 335.74517 1.5109491 50.977909 954.74664 -389.30222 0 627000 -389.31082 -389.31082 10.340621 -7.8380032 2.6224747 36.23739 -389.31082 0 627100 -389.31087 -389.31087 0.1511696 1.7769094 -0.40349064 -0.91991 -389.31087 0 627200 -389.31087 -389.31087 0.40287349 0.89028058 -0.01284098 0.33118087 -389.31087 0 627300 -389.31087 -389.31087 0.15394878 0.20324894 0.083466938 0.17513048 -389.31087 0 627400 -389.31087 -389.31087 -0.00012587682 -0.004760439 0.0062884576 -0.001905649 -389.31087 0 627500 -389.31087 -389.31087 -0.00039941075 -0.00042634944 -0.00028063644 -0.00049124638 -389.31087 0 627600 -389.31087 -389.31087 -1.9045758e-05 -7.7215244e-05 -4.792669e-05 6.8004661e-05 -389.31087 0 627696 -389.31087 -389.31087 2.7461107e-08 2.7837951e-08 2.9552998e-08 2.4992373e-08 -389.31087 0 Loop time of 0.997599 on 1 procs for 794 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302221767 -389.31087192 -389.31087192 Force two-norm initial, final = 1.20715 8.69792e-11 Force max component initial, final = 1.15398 3.57392e-11 Final line search alpha, max atom move = 1 3.57392e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79672 | 0.79672 | 0.79672 | 0.0 | 79.86 Neigh | 0.082519 | 0.082519 | 0.082519 | 0.0 | 8.27 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 2.18 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.09553 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 627696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627696 -389.28727 -389.28727 92.592702 31.695092 -25.937408 272.02042 -389.28727 0 627700 -389.2875 -389.2875 -312.38089 -478.6979 -448.74261 -9.702153 -389.2875 0 627800 -389.28795 -389.28795 10.665354 15.081717 8.3059199 8.6084243 -389.28795 0 627900 -389.28795 -389.28795 -1.4738403 -0.99257814 -1.4730824 -1.9558602 -389.28795 0 628000 -389.28795 -389.28795 -0.81982104 -0.44082723 -1.0157132 -1.0029227 -389.28795 0 628100 -389.28795 -389.28795 0.40258355 0.16665598 0.80218422 0.23891044 -389.28795 0 628200 -389.28795 -389.28795 0.0081734477 -0.0032336267 0.018297172 0.0094567976 -389.28795 0 628300 -389.28795 -389.28795 0.0035606351 0.0071725305 -0.0017352272 0.0052446018 -389.28795 0 628400 -389.28795 -389.28795 1.3289922e-05 0.0061973407 -0.0005909549 -0.005566516 -389.28795 0 628500 -389.28795 -389.28795 7.4583377e-08 7.7581421e-08 8.0227511e-08 6.59412e-08 -389.28795 0 628578 -389.28795 -389.28795 4.445322e-09 1.1246134e-08 -2.048073e-09 4.1379055e-09 -389.28795 0 Loop time of 1.26377 on 1 procs for 882 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287271766 -389.287952658 -389.287952658 Force two-norm initial, final = 0.345078 2.70097e-11 Force max component initial, final = 0.328977 1.3603e-11 Final line search alpha, max atom move = 1 1.3603e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 81.00 Neigh | 0.1027 | 0.1027 | 0.1027 | 0.0 | 8.13 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 1.91 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1122 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 89 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 : 628578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628578 -389.20631 -389.20631 290.26769 -12.318158 37.686993 845.43423 -389.20631 0 628600 -389.21221 -389.21221 -7.7775463 -63.20367 -57.706012 97.577044 -389.21221 0 628700 -389.21316 -389.21316 1.2430189 1.8766025 -1.2314867 3.083941 -389.21316 0 628800 -389.21317 -389.21317 0.027233324 0.47590432 1.2450916 -1.639296 -389.21317 0 628900 -389.21317 -389.21317 -0.12803648 -0.11730562 0.23218891 -0.49899273 -389.21317 0 629000 -389.21317 -389.21317 -0.0076939572 0.025441309 -0.046080129 -0.0024430524 -389.21317 0 629014 -389.21317 -389.21317 -0.0048154773 -0.031242805 0.0032276733 0.0135687 -389.21317 0 Loop time of 0.602229 on 1 procs for 436 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206312326 -389.213171565 -389.213171565 Force two-norm initial, final = 1.07167 7.2093e-05 Force max component initial, final = 1.02263 3.78106e-05 Final line search alpha, max atom move = 1 3.78106e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49548 | 0.49548 | 0.49548 | 0.0 | 82.27 Neigh | 0.024775 | 0.024775 | 0.024775 | 0.0 | 4.11 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 2.06 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.0689 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 629014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629014 -389.14151 -389.14151 202.89279 -84.846421 -6.9304244 700.45521 -389.14151 0 629100 -389.14626 -389.14626 -1.6436563 0.41026583 -10.595918 5.2546831 -389.14626 0 629200 -389.1463 -389.1463 0.57569748 0.72052426 0.8562262 0.15034197 -389.1463 0 629300 -389.1463 -389.1463 0.39443573 0.20744989 -0.058108564 1.0339658 -389.1463 0 629400 -389.1463 -389.1463 -0.00085319254 0.0071829535 -0.006450126 -0.0032924051 -389.1463 0 629461 -389.1463 -389.1463 0.00020615338 0.0013887487 0.0023159421 -0.0030862307 -389.1463 0 Loop time of 0.752996 on 1 procs for 447 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141509957 -389.146303674 -389.146303674 Force two-norm initial, final = 0.894796 5.75371e-06 Force max component initial, final = 0.847675 3.73472e-06 Final line search alpha, max atom move = 1 3.73472e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 81.96 Neigh | 0.059788 | 0.059788 | 0.059788 | 0.0 | 7.94 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 1.65 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.06 Other | | 0.06306 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 629461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629461 -389.08287 -389.08287 136.61165 -120.17763 -40.18764 570.20021 -389.08287 0 629500 -389.08599 -389.08599 -54.072743 -117.16743 5.7006479 -50.751445 -389.08599 0 629600 -389.08615 -389.08615 2.2903826 0.96725322 3.5784419 2.3254525 -389.08615 0 629700 -389.08616 -389.08616 1.267659 -0.0092553332 1.9219413 1.890291 -389.08616 0 629800 -389.08616 -389.08616 -0.12875583 -1.21069 0.35545523 0.46896729 -389.08616 0 629900 -389.08616 -389.08616 0.10950093 0.053492193 -0.0085912939 0.2836019 -389.08616 0 630000 -389.08616 -389.08616 -0.017541414 -0.036796921 -0.01233762 -0.0034897004 -389.08616 0 630100 -389.08616 -389.08616 0.00016288701 -0.0010034714 0.0014006329 9.1499511e-05 -389.08616 0 630200 -389.08616 -389.08616 1.0650821e-05 -2.8188603e-05 -4.8003278e-05 0.00010814434 -389.08616 0 630300 -389.08616 -389.08616 -4.2921539e-07 1.7086136e-06 -1.3029336e-06 -1.6933262e-06 -389.08616 0 630361 -389.08616 -389.08616 2.6955856e-10 -1.3698396e-09 -1.1540558e-10 2.2939209e-09 -389.08616 0 Loop time of 1.52674 on 1 procs for 900 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082869369 -389.08615674 -389.08615674 Force two-norm initial, final = 0.741046 8.58677e-12 Force max component initial, final = 0.69029 2.77688e-12 Final line search alpha, max atom move = 1 2.77688e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 77.32 Neigh | 0.092132 | 0.092132 | 0.092132 | 0.0 | 6.03 Comm | 0.048533 | 0.048533 | 0.048533 | 0.0 | 3.18 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.07 Other | | 0.2044 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630361 -389.03187 -389.03187 115.56834 -74.450832 -49.172096 470.32795 -389.03187 0 630400 -389.03408 -389.03408 -21.966567 -29.139435 -27.999456 -8.7608102 -389.03408 0 630500 -389.03418 -389.03418 1.9899606 1.7719546 2.3753335 1.8225938 -389.03418 0 630600 -389.03419 -389.03419 -0.027424952 -0.068343093 -0.025554687 0.011622925 -389.03419 0 630700 -389.03419 -389.03419 -0.36068724 -0.42186231 -0.46239008 -0.19780934 -389.03419 0 630800 -389.03419 -389.03419 -0.0017308575 -0.0023405243 0.00032180794 -0.003173856 -389.03419 0 630900 -389.03419 -389.03419 -0.00060186032 -0.00044431195 -0.00063165019 -0.00072961882 -389.03419 0 631000 -389.03419 -389.03419 -1.2999593e-05 -2.8552854e-05 -8.081584e-06 -2.3643401e-06 -389.03419 0 631073 -389.03419 -389.03419 -1.6581755e-08 -7.2523276e-08 2.9794431e-07 -2.751663e-07 -389.03419 0 Loop time of 1.23 on 1 procs for 712 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031871418 -389.034186359 -389.034186359 Force two-norm initial, final = 0.608226 6.15192e-10 Force max component initial, final = 0.569539 3.60886e-10 Final line search alpha, max atom move = 1 3.60886e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 82.47 Neigh | 0.070585 | 0.070585 | 0.070585 | 0.0 | 5.74 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 1.61 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1242 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 631073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631073 -388.99193 -388.99193 114.71566 9.0487015 -47.328904 382.42719 -388.99193 0 631100 -388.99336 -388.99336 -3.9969392 -5.0764745 -6.4712631 -0.4430799 -388.99336 0 631200 -388.99351 -388.99351 2.0874432 0.32768334 3.0725046 2.8621416 -388.99351 0 631300 -388.99351 -388.99351 1.309691 3.3865436 -0.66433383 1.2068633 -388.99351 0 631400 -388.99351 -388.99351 -0.23707612 -0.11313423 -0.21154117 -0.38655295 -388.99351 0 631500 -388.99351 -388.99351 0.019075733 -0.071598919 -0.0041803618 0.13300648 -388.99351 0 631600 -388.99351 -388.99351 -0.0074490016 -0.0274559 0.044972417 -0.039863521 -388.99351 0 631700 -388.99351 -388.99351 0.006830512 0.0032427705 0.01037898 0.0068697851 -388.99351 0 631722 -388.99351 -388.99351 -0.0065876833 -0.014318085 -0.014983581 0.0095386162 -388.99351 0 Loop time of 1.13013 on 1 procs for 649 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99193047 -388.993512664 -388.993512664 Force two-norm initial, final = 0.490087 2.8328e-05 Force max component initial, final = 0.463211 1.81535e-05 Final line search alpha, max atom move = 1 1.81535e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95995 | 0.95995 | 0.95995 | 0.0 | 84.94 Neigh | 0.04078 | 0.04078 | 0.04078 | 0.0 | 3.61 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.55 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.111 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 631722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631722 -388.96561 -388.96561 107.61896 76.484833 -43.436517 289.80856 -388.96561 0 631800 -388.96653 -388.96653 2.4070265 9.1827561 -6.0225181 4.0608415 -388.96653 0 631900 -388.96654 -388.96654 0.00025382308 0.72719847 -0.66884691 -0.057590085 -388.96654 0 632000 -388.96655 -388.96655 -0.18510492 0.11529242 -0.96469549 0.29408831 -388.96655 0 632100 -388.96655 -388.96655 0.093249301 -0.13579729 -0.15152304 0.56706822 -388.96655 0 632200 -388.96655 -388.96655 0.11500692 -0.0010524308 0.16031048 0.18576272 -388.96655 0 632300 -388.96655 -388.96655 0.0090514355 0.010059517 0.0074505105 0.0096442791 -388.96655 0 632400 -388.96655 -388.96655 0.000640912 -0.00043244081 0.002349026 6.1508171e-06 -388.96655 0 632500 -388.96655 -388.96655 -3.4223265e-07 -9.7012949e-06 6.8789951e-06 1.7956018e-06 -388.96655 0 632600 -388.96655 -388.96655 -4.3338836e-08 -1.0108754e-07 -4.3763869e-08 1.4834903e-08 -388.96655 0 632665 -388.96655 -388.96655 6.9729128e-08 9.6942561e-08 6.7046579e-08 4.5198242e-08 -388.96655 0 Loop time of 1.36246 on 1 procs for 943 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.965609414 -388.966545413 -388.966545413 Force two-norm initial, final = 0.383508 1.5698e-10 Force max component initial, final = 0.351112 1.17466e-10 Final line search alpha, max atom move = 1 1.17466e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 81.49 Neigh | 0.06277 | 0.06277 | 0.06277 | 0.0 | 4.61 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 3.21 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.08 Other | | 0.1444 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 632665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632665 -388.95227 -388.95227 80.993734 91.102599 -34.151573 186.03017 -388.95227 0 632700 -388.95264 -388.95264 -4.6968549 -2.7275479 -6.7685106 -4.5945062 -388.95264 0 632800 -388.95266 -388.95266 -0.049889288 0.027716217 0.44438935 -0.62177343 -388.95266 0 632900 -388.95266 -388.95266 -0.97106285 -1.1366694 -1.4170387 -0.3594804 -388.95266 0 632980 -388.95266 -388.95266 0.031290885 -0.0066183284 0.043042511 0.057448474 -388.95266 0 Loop time of 0.510199 on 1 procs for 315 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952273988 -388.952664664 -388.952664664 Force two-norm initial, final = 0.263841 0.000111069 Force max component initial, final = 0.225429 6.96178e-05 Final line search alpha, max atom move = 1 6.96178e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38386 | 0.38386 | 0.38386 | 0.0 | 75.24 Neigh | 0.067857 | 0.067857 | 0.067857 | 0.0 | 13.30 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.08 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.08 Other | | 0.04737 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 632980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632980 -388.94833 -388.94833 32.58085 42.933841 -18.768971 73.57768 -388.94833 0 633000 -388.94838 -388.94838 -3.76163 -7.7429102 7.5578034 -11.099783 -388.94838 0 633100 -388.94838 -388.94838 0.00013787301 0.011672533 0.0022176916 -0.013476605 -388.94838 0 633200 -388.94839 -388.94839 0.11905036 0.13979291 0.10069584 0.11666232 -388.94839 0 633300 -388.94839 -388.94839 0.0031139996 -0.013977709 0.012817359 0.010502349 -388.94839 0 633400 -388.94839 -388.94839 0.00011825278 -0.00079470759 -0.00070323044 0.0018526964 -388.94839 0 633500 -388.94839 -388.94839 1.6996442e-07 7.74946e-07 -5.5385786e-07 2.8880513e-07 -388.94839 0 633585 -388.94839 -388.94839 -6.7604993e-10 -1.3397021e-09 -7.5947398e-09 6.9062921e-09 -388.94839 0 Loop time of 0.7365 on 1 procs for 605 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948327786 -388.94838501 -388.94838501 Force two-norm initial, final = 0.108743 1.88612e-11 Force max component initial, final = 0.0891743 9.20535e-12 Final line search alpha, max atom move = 1 9.20535e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64229 | 0.64229 | 0.64229 | 0.0 | 87.21 Neigh | 0.0081029 | 0.0081029 | 0.0081029 | 0.0 | 1.10 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06908 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 633585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633585 -388.95132 -388.95132 -18.762876 -16.074709 -3.043309 -37.170609 -388.95132 0 633600 -388.95134 -388.95134 11.871369 12.527306 4.3735135 18.713287 -388.95134 0 633700 -388.95134 -388.95134 2.3379815 2.6334142 0.77842625 3.6021041 -388.95134 0 633800 -388.95134 -388.95134 -0.11077165 0.31198763 -0.81726285 0.17296026 -388.95134 0 633900 -388.95134 -388.95134 -0.19135916 0.043301963 -0.80592331 0.18854388 -388.95134 0 634000 -388.95134 -388.95134 -0.090199225 -0.019337509 -0.086964024 -0.16429614 -388.95134 0 634100 -388.95134 -388.95134 -0.00070863704 -0.00046425353 -0.0054256738 0.0037640163 -388.95134 0 634200 -388.95134 -388.95134 -2.1941426e-05 1.2203521e-05 -4.3262283e-06 -7.3701571e-05 -388.95134 0 634300 -388.95134 -388.95134 -8.021409e-08 1.1473816e-06 4.0597493e-07 -1.7939988e-06 -388.95134 0 634400 -388.95134 -388.95134 1.7006345e-07 -5.5093922e-08 2.5489743e-07 3.1038684e-07 -388.95134 0 634451 -388.95134 -388.95134 2.280044e-08 1.6955209e-08 1.8145653e-09 4.9631546e-08 -388.95134 0 Loop time of 1.2411 on 1 procs for 866 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951317891 -388.951340862 -388.951340862 Force two-norm initial, final = 0.0523105 6.44651e-11 Force max component initial, final = 0.0450526 6.01552e-11 Final line search alpha, max atom move = 1 6.01552e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 87.68 Neigh | 0.0052946 | 0.0052946 | 0.0052946 | 0.0 | 0.43 Comm | 0.054245 | 0.054245 | 0.054245 | 0.0 | 4.37 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.08 Other | | 0.09218 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634451 -388.96325 -388.96325 -68.764293 -63.554935 10.109004 -152.84695 -388.96325 0 634500 -388.96354 -388.96354 3.614964 1.0219381 7.2262224 2.5967316 -388.96354 0 634600 -388.96356 -388.96356 2.7834214 -0.12975573 1.6363747 6.8436454 -388.96356 0 634700 -388.96356 -388.96356 -0.46195304 -0.29917309 -1.1293579 0.042671894 -388.96356 0 634800 -388.96356 -388.96356 0.30122922 0.58669396 -0.12004537 0.43703907 -388.96356 0 634900 -388.96356 -388.96356 -0.039266062 0.052618192 -0.23426169 0.063845315 -388.96356 0 635000 -388.96356 -388.96356 0.0019796701 -0.092773245 0.029125431 0.069586824 -388.96356 0 635100 -388.96356 -388.96356 -0.012909595 -0.06628002 -0.030495131 0.058046368 -388.96356 0 635200 -388.96356 -388.96356 0.00081622967 0.0029057831 0.00088697395 -0.0013440681 -388.96356 0 635300 -388.96356 -388.96356 6.1092823e-07 1.1250856e-06 -1.1652519e-06 1.8729509e-06 -388.96356 0 635400 -388.96356 -388.96356 2.9415012e-07 3.6015989e-07 3.8937571e-07 1.3291477e-07 -388.96356 0 635500 -388.96356 -388.96356 -2.1638051e-09 -1.7740287e-09 -4.0503928e-09 -6.6699377e-10 -388.96356 0 635507 -388.96356 -388.96356 -6.5148822e-09 2.2900434e-09 -1.4213393e-08 -7.6212968e-09 -388.96356 0 Loop time of 1.72697 on 1 procs for 1056 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96325007 -388.963557424 -388.963557424 Force two-norm initial, final = 0.209868 1.99607e-11 Force max component initial, final = 0.185251 1.7224e-11 Final line search alpha, max atom move = 1 1.7224e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 83.39 Neigh | 0.058455 | 0.058455 | 0.058455 | 0.0 | 3.38 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 1.54 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.07 Other | | 0.2005 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 635507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635507 -388.98802 -388.98802 -105.20438 -64.233579 15.911403 -267.29095 -388.98802 0 635600 -388.98888 -388.98888 -21.219888 -22.153952 -14.83322 -26.672493 -388.98888 0 635700 -388.98889 -388.98889 0.70445256 0.51110887 2.5786802 -0.97643133 -388.98889 0 635800 -388.98889 -388.98889 -1.6066586 -1.0142367 -2.6355973 -1.1701416 -388.98889 0 635900 -388.98889 -388.98889 -0.18920493 -0.015418558 -0.50457826 -0.047617955 -388.98889 0 636000 -388.98889 -388.98889 0.037274445 0.016461244 0.040747526 0.054614565 -388.98889 0 636100 -388.98889 -388.98889 -0.0020651756 0.037104499 -0.020396697 -0.022903329 -388.98889 0 636200 -388.98889 -388.98889 -0.0021810336 -0.0042784222 0.0018619098 -0.0041265883 -388.98889 0 636300 -388.98889 -388.98889 -5.7430121e-07 -5.5560731e-05 -6.8198659e-06 6.0657694e-05 -388.98889 0 636381 -388.98889 -388.98889 3.2863847e-07 4.3827403e-07 3.148166e-07 2.3282478e-07 -388.98889 0 Loop time of 1.06349 on 1 procs for 874 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988016585 -388.988894236 -388.988894236 Force two-norm initial, final = 0.348532 7.18841e-10 Force max component initial, final = 0.323912 5.31021e-10 Final line search alpha, max atom move = 1 5.31021e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87413 | 0.87413 | 0.87413 | 0.0 | 82.19 Neigh | 0.060826 | 0.060826 | 0.060826 | 0.0 | 5.72 Comm | 0.024291 | 0.024291 | 0.024291 | 0.0 | 2.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.1031 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 636381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636381 -389.02702 -389.02702 -115.93032 -8.4579005 15.456003 -354.78907 -389.02702 0 636400 -389.02825 -389.02825 57.592082 114.67748 62.332339 -4.2335743 -389.02825 0 636500 -389.02854 -389.02854 -1.2033327 0.3709879 -2.9978775 -0.98310861 -389.02854 0 636600 -389.02854 -389.02854 0.21466525 0.95055333 -0.62218018 0.3156226 -389.02854 0 636700 -389.02854 -389.02854 0.047669781 0.4047765 -0.22314902 -0.038618141 -389.02854 0 636800 -389.02854 -389.02854 0.00093142387 0.0016298255 0.00028604844 0.00087839768 -389.02854 0 636887 -389.02854 -389.02854 -1.2592851e-05 -1.8259577e-05 -0.00014103587 0.00012151689 -389.02854 0 Loop time of 0.433288 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027024282 -389.028544715 -389.028544715 Force two-norm initial, final = 0.451147 2.27183e-07 Force max component initial, final = 0.429846 1.70828e-07 Final line search alpha, max atom move = 1 1.70828e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34004 | 0.34004 | 0.34004 | 0.0 | 78.48 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 8.77 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 3.34 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.04016 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 636887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636887 -389.07779 -389.07779 -104.08947 80.792681 15.8279 -408.889 -389.07779 0 636900 -389.07941 -389.07941 -127.32515 -155.87485 -111.35717 -114.74343 -389.07941 0 637000 -389.07986 -389.07986 -6.8661915 -16.037491 -3.4316702 -1.1294137 -389.07986 0 637100 -389.07988 -389.07988 -1.2894111 -9.667949 1.9440872 3.8556285 -389.07988 0 637200 -389.07988 -389.07988 -0.014396443 -0.23452131 0.036994049 0.15433793 -389.07988 0 637300 -389.07988 -389.07988 -0.10027914 0.0059268042 -0.17668442 -0.13007981 -389.07988 0 637400 -389.07988 -389.07988 0.0029827027 0.0051811332 0.001115948 0.002651027 -389.07988 0 637500 -389.07988 -389.07988 -1.0493874e-06 1.1844594e-06 -1.9921245e-06 -2.340497e-06 -389.07988 0 637600 -389.07988 -389.07988 -8.7658607e-08 -1.0896215e-07 -9.5371411e-08 -5.8642263e-08 -389.07988 0 637700 -389.07988 -389.07988 -7.3847909e-08 -1.0731329e-07 -3.9010026e-08 -7.5220408e-08 -389.07988 0 637725 -389.07988 -389.07988 -1.3493227e-09 1.3804556e-09 2.9854188e-09 -8.4138424e-09 -389.07988 0 Loop time of 1.46847 on 1 procs for 838 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077790354 -389.079878922 -389.079878922 Force two-norm initial, final = 0.531163 1.42675e-11 Force max component initial, final = 0.495263 1.01915e-11 Final line search alpha, max atom move = 1 1.01915e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 77.32 Neigh | 0.091531 | 0.091531 | 0.091531 | 0.0 | 6.23 Comm | 0.051544 | 0.051544 | 0.051544 | 0.0 | 3.51 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.07 Other | | 0.1888 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 116 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 : 637725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637725 -389.13603 -389.13603 -102.36875 143.18886 12.584086 -462.8792 -389.13603 0 637800 -389.13875 -389.13875 7.1078899 7.0156478 7.4589787 6.8490433 -389.13875 0 637900 -389.13879 -389.13879 0.64695309 0.64135022 0.4449706 0.85453845 -389.13879 0 638000 -389.13879 -389.13879 -0.0018087414 0.057544857 -0.33846967 0.27549859 -389.13879 0 638100 -389.13879 -389.13879 0.0006538827 0.0048704008 -0.0087661536 0.0058574009 -389.13879 0 638196 -389.13879 -389.13879 0.0039566478 0.0041198338 0.0036936412 0.0040564686 -389.13879 0 Loop time of 0.528571 on 1 procs for 471 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136034113 -389.138794334 -389.138794334 Force two-norm initial, final = 0.617412 1.1126e-05 Force max component initial, final = 0.56052 4.9872e-06 Final line search alpha, max atom move = 1 4.9872e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43468 | 0.43468 | 0.43468 | 0.0 | 82.24 Neigh | 0.040726 | 0.040726 | 0.040726 | 0.0 | 7.70 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.03937 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 638196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638196 -389.19889 -389.19889 -151.61261 119.77751 -6.4744768 -568.14085 -389.19889 0 638200 -389.20118 -389.20118 509.18513 307.39491 785.67555 434.48493 -389.20118 0 638300 -389.20286 -389.20286 -20.634073 -37.021077 -34.862146 9.9810044 -389.20286 0 638400 -389.20288 -389.20288 -0.32722677 -1.9013681 0.43096025 0.48872757 -389.20288 0 638500 -389.20288 -389.20288 -0.47709514 1.1417218 0.93315701 -3.5061643 -389.20288 0 638600 -389.20288 -389.20288 -0.17097461 -0.081988306 -0.22272296 -0.20821257 -389.20288 0 638700 -389.20288 -389.20288 -0.023006245 -0.02601636 -0.033305104 -0.009697272 -389.20288 0 638800 -389.20288 -389.20288 -0.04544998 -0.14291744 -0.050597346 0.057164851 -389.20288 0 638878 -389.20288 -389.20288 -0.0060714586 -0.0068681269 -0.010010049 -0.0013362001 -389.20288 0 Loop time of 0.933317 on 1 procs for 682 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198893614 -389.202882197 -389.202882197 Force two-norm initial, final = 0.738217 1.64931e-05 Force max component initial, final = 0.687816 1.21151e-05 Final line search alpha, max atom move = 1 1.21151e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70787 | 0.70787 | 0.70787 | 0.0 | 75.84 Neigh | 0.10904 | 0.10904 | 0.10904 | 0.0 | 11.68 Comm | 0.020872 | 0.020872 | 0.020872 | 0.0 | 2.24 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.09455 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 638878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638878 -389.26763 -389.26763 -257.08263 21.193425 -40.397297 -752.04402 -389.26763 0 638900 -389.27318 -389.27318 -163.74819 -32.554492 -118.45373 -340.23635 -389.27318 0 639000 -389.27394 -389.27394 -0.36883012 8.4054497 -5.1122297 -4.3997104 -389.27394 0 639100 -389.27395 -389.27395 1.5443016 1.641021 4.0744318 -1.082548 -389.27395 0 639200 -389.27395 -389.27395 0.021322114 0.0075422236 0.01961352 0.036810599 -389.27395 0 639229 -389.27395 -389.27395 0.018932227 0.024769681 0.034522151 -0.0024951516 -389.27395 0 Loop time of 0.451799 on 1 procs for 351 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267632155 -389.273949537 -389.273949537 Force two-norm initial, final = 0.950339 8.78915e-05 Force max component initial, final = 0.910159 4.17609e-05 Final line search alpha, max atom move = 1 4.17609e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31617 | 0.31617 | 0.31617 | 0.0 | 69.98 Neigh | 0.084958 | 0.084958 | 0.084958 | 0.0 | 18.80 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.81 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.03747 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 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 : 639229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639229 -389.34692 -389.34692 -352.11623 -44.601117 -54.707439 -957.04014 -389.34692 0 639300 -389.35588 -389.35588 5.9756669 17.72123 26.850248 -26.644477 -389.35588 0 639400 -389.3562 -389.3562 -0.33210178 -1.7746892 -1.7034366 2.4818204 -389.3562 0 639500 -389.35621 -389.35621 -0.5105772 0.066719189 -0.6738966 -0.92455419 -389.35621 0 639600 -389.35621 -389.35621 0.33089739 0.3065654 0.59887186 0.087254902 -389.35621 0 639700 -389.35621 -389.35621 -0.037889262 0.078699743 0.020521894 -0.21288942 -389.35621 0 639800 -389.35621 -389.35621 -0.13764238 -0.14020241 -0.12528014 -0.14744459 -389.35621 0 639900 -389.35621 -389.35621 -0.063917909 -0.060213615 -0.12126686 -0.010273255 -389.35621 0 640000 -389.35621 -389.35621 0.0003067782 0.00069997175 -0.00039511322 0.00061547607 -389.35621 0 640100 -389.35621 -389.35621 0.00035853355 -0.0053193701 0.0052570394 0.0011379313 -389.35621 0 640200 -389.35621 -389.35621 0.0030405778 0.0042606424 0.0035026293 0.0013584618 -389.35621 0 640300 -389.35621 -389.35621 1.4616584e-05 1.6511366e-05 1.5093765e-05 1.224462e-05 -389.35621 0 640400 -389.35621 -389.35621 -1.2162392e-09 1.6271121e-09 -1.2505113e-09 -4.0253185e-09 -389.35621 0 640404 -389.35621 -389.35621 1.3051371e-08 9.3339054e-09 8.297419e-09 2.152279e-08 -389.35621 0 Loop time of 1.83522 on 1 procs for 1175 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346918257 -389.356205823 -389.356205823 Force two-norm initial, final = 1.20093 3.51109e-11 Force max component initial, final = 1.15766 2.60344e-11 Final line search alpha, max atom move = 1 2.60344e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 84.62 Neigh | 0.042131 | 0.042131 | 0.042131 | 0.0 | 2.30 Comm | 0.0457 | 0.0457 | 0.0457 | 0.0 | 2.49 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.08 Other | | 0.1928 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 640404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640404 -389.43896 -389.43896 -381.97297 -35.467087 -36.207 -1074.2448 -389.43896 0 640500 -389.44944 -389.44944 -30.764811 -2.8173447 30.699961 -120.17705 -389.44944 0 640600 -389.44986 -389.44986 0.59595396 4.2455058 -5.3024023 2.8447584 -389.44986 0 640700 -389.44986 -389.44986 -1.0757836 -3.4288793 0.7158557 -0.51432719 -389.44986 0 640800 -389.44987 -389.44987 -0.078861006 -0.33795778 0.75216009 -0.65078532 -389.44987 0 640900 -389.44987 -389.44987 0.37774862 0.36262409 0.25164672 0.51897505 -389.44987 0 641000 -389.44987 -389.44987 -0.089514094 -0.33813404 -0.34995005 0.41954181 -389.44987 0 641100 -389.44987 -389.44987 -0.0031945501 -0.026296213 0.011637939 0.0050746242 -389.44987 0 641170 -389.44987 -389.44987 0.0046642822 0.0049214415 0.047582606 -0.038511201 -389.44987 0 Loop time of 1.37055 on 1 procs for 766 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438958027 -389.449867087 -389.449867087 Force two-norm initial, final = 1.34173 7.4312e-05 Force max component initial, final = 1.29855 5.74794e-05 Final line search alpha, max atom move = 1 5.74794e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 77.29 Neigh | 0.11943 | 0.11943 | 0.11943 | 0.0 | 8.71 Comm | 0.030667 | 0.030667 | 0.030667 | 0.0 | 2.24 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.016923 | 0.016923 | 0.016923 | 0.0 | 1.23 Other | | 0.1441 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 147 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 : 641170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641170 -389.53795 -389.53795 -366.8647 -27.521866 -11.654549 -1061.4177 -389.53795 0 641200 -389.54669 -389.54669 82.124489 140.21405 65.522283 40.637131 -389.54669 0 641300 -389.54814 -389.54814 -8.4411529 -5.7670847 -2.7633624 -16.793012 -389.54814 0 641400 -389.54818 -389.54818 2.9679184 0.079759629 2.5099136 6.3140818 -389.54818 0 641500 -389.54818 -389.54818 1.7959709 4.7897825 -1.0418156 1.6399458 -389.54818 0 641600 -389.54818 -389.54818 -0.30023705 -0.43470668 -0.0062339301 -0.45977054 -389.54818 0 641680 -389.54818 -389.54818 -0.027732589 -0.039654886 0.0039429206 -0.047485802 -389.54818 0 Loop time of 0.942314 on 1 procs for 510 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537950062 -389.548183423 -389.548183423 Force two-norm initial, final = 1.32548 0.000101933 Force max component initial, final = 1.28212 5.7363e-05 Final line search alpha, max atom move = 1 5.7363e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76829 | 0.76829 | 0.76829 | 0.0 | 81.53 Neigh | 0.087064 | 0.087064 | 0.087064 | 0.0 | 9.24 Comm | 0.015976 | 0.015976 | 0.015976 | 0.0 | 1.70 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.07036 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 126 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 : 641680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641680 -389.63254 -389.63254 -340.4063 -78.725112 1.3158052 -943.80961 -389.63254 0 641700 -389.63941 -389.63941 -23.980792 -132.00855 -85.856002 145.92217 -389.63941 0 641800 -389.64052 -389.64052 -17.383219 -1.1396989 -22.922223 -28.087736 -389.64052 0 641900 -389.64052 -389.64052 -0.52673644 1.083069 0.48211428 -3.1453926 -389.64052 0 642000 -389.64052 -389.64052 -0.14612963 -0.097189285 -0.23731625 -0.10388335 -389.64052 0 642100 -389.64052 -389.64052 -0.0038450747 0.0098372375 -0.03992581 0.018553348 -389.64052 0 642200 -389.64052 -389.64052 -0.00010887565 0.001297332 -0.00074017416 -0.00088378485 -389.64052 0 642300 -389.64052 -389.64052 -1.847471e-05 -0.00038444005 -4.1975637e-05 0.00037099155 -389.64052 0 642400 -389.64052 -389.64052 -1.9490118e-06 -1.9416531e-06 -2.0983484e-06 -1.807034e-06 -389.64052 0 642500 -389.64052 -389.64052 6.2255197e-09 9.4074817e-09 -2.2934325e-09 1.156251e-08 -389.64052 0 642564 -389.64052 -389.64052 -1.4542679e-09 -1.5901356e-09 2.6960493e-09 -5.4687175e-09 -389.64052 0 Loop time of 1.41402 on 1 procs for 884 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.632538276 -389.640523522 -389.640523522 Force two-norm initial, final = 1.18476 1.86768e-11 Force max component initial, final = 1.13933 6.60195e-12 Final line search alpha, max atom move = 1 6.60195e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 78.75 Neigh | 0.1107 | 0.1107 | 0.1107 | 0.0 | 7.83 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 5.50 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Other | | 0.1108 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642564 -389.71048 -389.71048 -294.14099 -156.19612 22.376509 -748.60336 -389.71048 0 642600 -389.71508 -389.71508 1.9263632 31.919014 -8.7544263 -17.385498 -389.71508 0 642700 -389.71539 -389.71539 5.2404864 6.0874585 2.260518 7.3734828 -389.71539 0 642800 -389.7154 -389.7154 0.47228626 0.88382211 0.5960807 -0.063044047 -389.7154 0 642900 -389.7154 -389.7154 0.17470115 0.18686947 -0.58437326 0.92160725 -389.7154 0 643000 -389.7154 -389.7154 -0.16142187 -0.23764638 -0.43543109 0.18881185 -389.7154 0 643100 -389.7154 -389.7154 -0.066120664 0.0069832593 -0.1446936 -0.060651657 -389.7154 0 643200 -389.7154 -389.7154 -0.0071747097 0.0030418463 -0.0035875978 -0.020978377 -389.7154 0 643300 -389.7154 -389.7154 -6.4228938e-06 -3.3460004e-06 -2.3362296e-05 7.4396153e-06 -389.7154 0 643355 -389.7154 -389.7154 -6.0160111e-08 3.9405148e-06 -3.6876327e-06 -4.3336245e-07 -389.7154 0 Loop time of 1.48237 on 1 procs for 791 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.710477085 -389.715397375 -389.715397375 Force two-norm initial, final = 0.957446 7.74702e-09 Force max component initial, final = 0.903216 4.75244e-09 Final line search alpha, max atom move = 1 4.75244e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 79.24 Neigh | 0.058007 | 0.058007 | 0.058007 | 0.0 | 3.91 Comm | 0.05491 | 0.05491 | 0.05491 | 0.0 | 3.70 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Other | | 0.1936 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 643355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643355 -389.76032 -389.76032 -217.23821 -222.43111 65.65744 -494.94096 -389.76032 0 643400 -389.76222 -389.76222 -0.23052998 41.94237 16.57024 -59.204199 -389.76222 0 643500 -389.76232 -389.76232 0.19081554 -0.091951199 -1.2105184 1.8749162 -389.76232 0 643600 -389.76232 -389.76232 1.2017623 1.985473 0.63073611 0.98907765 -389.76232 0 643700 -389.76233 -389.76233 -0.79649584 -0.35419207 -1.3860241 -0.64927137 -389.76233 0 643800 -389.76233 -389.76233 -0.15398429 -0.25995107 -0.0549488 -0.147053 -389.76233 0 643900 -389.76233 -389.76233 0.0025334175 0.0013626834 0.0023102151 0.0039273538 -389.76233 0 644000 -389.76233 -389.76233 -0.00033079381 -0.0024241158 0.00098215424 0.00044958014 -389.76233 0 644022 -389.76233 -389.76233 0.0012186322 0.00089112798 0.001316544 0.0014482245 -389.76233 0 Loop time of 1.21093 on 1 procs for 667 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.760320746 -389.762325337 -389.762325337 Force two-norm initial, final = 0.679466 2.62254e-06 Force max component initial, final = 0.596924 1.74662e-06 Final line search alpha, max atom move = 1 1.74662e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 84.50 Neigh | 0.079087 | 0.079087 | 0.079087 | 0.0 | 6.53 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 1.61 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.08831 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 644022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644022 -389.7749 -389.7749 -121.52828 -270.67023 116.77832 -210.69292 -389.7749 0 644100 -389.77519 -389.77519 1.1018261 1.0724868 1.2728519 0.96013943 -389.77519 0 644200 -389.7752 -389.7752 0.28428002 -0.1644036 0.46516954 0.55207412 -389.7752 0 644300 -389.7752 -389.7752 -0.10722985 -0.18983262 -0.04489999 -0.086956949 -389.7752 0 644400 -389.7752 -389.7752 0.00017196295 0.00015377892 0.00019261583 0.0001694941 -389.7752 0 644500 -389.7752 -389.7752 -5.7513341e-08 2.3494682e-07 3.4564655e-07 -7.531334e-07 -389.7752 0 644600 -389.7752 -389.7752 -8.0264363e-09 -1.4347134e-07 1.2776753e-07 -8.3754915e-09 -389.7752 0 644657 -389.7752 -389.7752 -7.7922674e-09 -1.1813673e-08 -5.7880527e-09 -5.7750764e-09 -389.7752 0 Loop time of 0.612243 on 1 procs for 635 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.774900304 -389.775197319 -389.775197319 Force two-norm initial, final = 0.440423 1.75234e-11 Force max component initial, final = 0.326355 1.42443e-11 Final line search alpha, max atom move = 1 1.42443e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 81.90 Neigh | 0.046628 | 0.046628 | 0.046628 | 0.0 | 7.62 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 2.56 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.04775 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 644657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644657 -389.7547 -389.7547 -18.075882 -291.87332 158.04007 79.605612 -389.7547 0 644700 -389.75489 -389.75489 -0.85240516 -0.91521266 -1.5898284 -0.052174464 -389.75489 0 644800 -389.75489 -389.75489 0.26243002 -0.283907 0.082214782 0.98898229 -389.75489 0 644900 -389.75489 -389.75489 0.61218595 0.72867374 0.26823514 0.83964898 -389.75489 0 645000 -389.75489 -389.75489 0.3824082 0.56952072 0.28257011 0.29513376 -389.75489 0 645095 -389.75489 -389.75489 -0.0035718112 -0.020518196 -0.055291121 0.065093883 -389.75489 0 Loop time of 0.502762 on 1 procs for 438 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.754698511 -389.754890292 -389.754890292 Force two-norm initial, final = 0.415054 0.000120477 Force max component initial, final = 0.351872 7.84699e-05 Final line search alpha, max atom move = 1 7.84699e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45478 | 0.45478 | 0.45478 | 0.0 | 90.46 Neigh | 0.0059803 | 0.0059803 | 0.0059803 | 0.0 | 1.19 Comm | 0.0099385 | 0.0099385 | 0.0099385 | 0.0 | 1.98 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.09 Other | | 0.03156 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 645095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645095 -389.70769 -389.70769 85.297481 -272.5705 182.38432 346.07862 -389.70769 0 645100 -389.70858 -389.70858 26.619206 -6.9754155 53.084482 33.748553 -389.70858 0 645200 -389.70895 -389.70895 0.91596317 0.068088125 4.6192177 -1.9394163 -389.70895 0 645300 -389.70895 -389.70895 -0.42429323 -1.2336031 -0.54392327 0.50464664 -389.70895 0 645400 -389.70895 -389.70895 0.21511236 0.40985381 -0.54491819 0.78040145 -389.70895 0 645500 -389.70895 -389.70895 -0.002359937 -0.01605961 0.036764838 -0.02778504 -389.70895 0 645600 -389.70895 -389.70895 -0.0014957041 0.0051933212 0.0036311957 -0.013311629 -389.70895 0 645700 -389.70895 -389.70895 0.00038195128 0.00039611523 0.00037075853 0.00037898009 -389.70895 0 645718 -389.70895 -389.70895 -1.118398e-05 -9.6074746e-05 -9.0589076e-06 7.1581713e-05 -389.70895 0 Loop time of 0.958228 on 1 procs for 623 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.707686412 -389.708954663 -389.708954663 Force two-norm initial, final = 0.592474 1.48791e-07 Force max component initial, final = 0.417217 1.15862e-07 Final line search alpha, max atom move = 1 1.15862e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78566 | 0.78566 | 0.78566 | 0.0 | 81.99 Neigh | 0.051393 | 0.051393 | 0.051393 | 0.0 | 5.36 Comm | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.43 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.08754 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 645718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645718 -389.64615 -389.64615 174.80066 -212.11194 189.9659 546.54803 -389.64615 0 645800 -389.64874 -389.64874 13.404207 0.97915194 24.212875 15.020595 -389.64874 0 645900 -389.64878 -389.64878 -0.66416569 1.7202351 -2.3957493 -1.3169829 -389.64878 0 646000 -389.64878 -389.64878 0.028624908 0.62471325 -0.66208277 0.12324424 -389.64878 0 646100 -389.64878 -389.64878 0.79051506 0.27094015 1.526227 0.57437802 -389.64878 0 646200 -389.64878 -389.64878 0.0020078439 0.00095760533 0.0030026197 0.0020633067 -389.64878 0 646300 -389.64878 -389.64878 1.510999e-05 2.4490338e-05 5.8086962e-06 1.5030934e-05 -389.64878 0 646400 -389.64878 -389.64878 5.2902003e-07 1.8997828e-06 -4.4376014e-07 1.3103748e-07 -389.64878 0 646500 -389.64878 -389.64878 -1.6918926e-09 1.5279492e-08 -2.6922125e-08 6.5669562e-09 -389.64878 0 646577 -389.64878 -389.64878 -5.7737053e-09 -5.8135165e-09 -1.1258022e-08 -2.4957727e-10 -389.64878 0 Loop time of 0.732616 on 1 procs for 859 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646150336 -389.648777856 -389.648777856 Force two-norm initial, final = 0.769999 1.59242e-11 Force max component initial, final = 0.658976 1.35758e-11 Final line search alpha, max atom move = 1 1.35758e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62226 | 0.62226 | 0.62226 | 0.0 | 84.94 Neigh | 0.028016 | 0.028016 | 0.028016 | 0.0 | 3.82 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 2.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.11 Other | | 0.06119 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 646577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646577 -389.58246 -389.58246 235.50208 -124.5769 184.26747 646.81565 -389.58246 0 646600 -389.58544 -389.58544 -137.0876 -194.88493 -70.140283 -146.23759 -389.58544 0 646700 -389.58588 -389.58588 -1.1909124 0.35393814 -0.76304924 -3.163626 -389.58588 0 646800 -389.58588 -389.58588 0.62311679 0.33491366 1.7694971 -0.23506039 -389.58588 0 646900 -389.58589 -389.58589 0.16952383 0.23788728 0.18649297 0.084191232 -389.58589 0 647000 -389.58589 -389.58589 -0.0018193148 0.0063993342 -0.025114467 0.013257189 -389.58589 0 647100 -389.58589 -389.58589 -0.00066157683 -2.8492479e-05 -0.001009498 -0.00094674004 -389.58589 0 647200 -389.58589 -389.58589 -2.8139805e-06 2.1738869e-05 -2.7618546e-06 -2.7418955e-05 -389.58589 0 647300 -389.58589 -389.58589 -3.1928914e-07 -4.2088211e-07 -3.9933152e-07 -1.3765379e-07 -389.58589 0 647400 -389.58589 -389.58589 1.9062665e-08 1.4802769e-08 4.5000584e-08 -2.6153598e-09 -389.58589 0 647433 -389.58589 -389.58589 5.2333803e-09 3.9633317e-09 6.1557783e-09 5.581031e-09 -389.58589 0 Loop time of 0.830608 on 1 procs for 856 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582460429 -389.585885228 -389.585885228 Force two-norm initial, final = 0.855257 1.35426e-11 Force max component initial, final = 0.780064 7.42588e-12 Final line search alpha, max atom move = 1 7.42588e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67925 | 0.67925 | 0.67925 | 0.0 | 81.78 Neigh | 0.02167 | 0.02167 | 0.02167 | 0.0 | 2.61 Comm | 0.032687 | 0.032687 | 0.032687 | 0.0 | 3.94 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.09594 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 60 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 : 647433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647433 -389.52595 -389.52595 264.34705 -27.779364 168.76269 652.05784 -389.52595 0 647500 -389.52926 -389.52926 -5.2466484 -22.942355 -1.5242783 8.7266877 -389.52926 0 647600 -389.52937 -389.52937 -0.16893486 1.0613991 -2.1859436 0.6177399 -389.52937 0 647700 -389.52937 -389.52937 -0.21414328 0.14074099 0.35269188 -1.1358627 -389.52937 0 647800 -389.52937 -389.52937 0.01691342 0.0052597301 0.054860212 -0.0093796828 -389.52937 0 647900 -389.52937 -389.52937 8.7576925e-05 0.00058823051 -0.00035974756 3.4247821e-05 -389.52937 0 647924 -389.52937 -389.52937 -8.9972915e-05 -0.00016433565 -1.2847841e-05 -9.2735249e-05 -389.52937 0 Loop time of 0.892263 on 1 procs for 491 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525947783 -389.529367137 -389.529367137 Force two-norm initial, final = 0.842775 9.13664e-07 Force max component initial, final = 0.786651 2.01317e-07 Final line search alpha, max atom move = 1 2.01317e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70444 | 0.70444 | 0.70444 | 0.0 | 78.95 Neigh | 0.066209 | 0.066209 | 0.066209 | 0.0 | 7.42 Comm | 0.030865 | 0.030865 | 0.030865 | 0.0 | 3.46 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.09014 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 647924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647924 -389.48239 -389.48239 262.36716 46.641938 141.6401 598.81943 -389.48239 0 648000 -389.48515 -389.48515 3.3113655 15.14653 -9.1821604 3.9697269 -389.48515 0 648100 -389.48523 -389.48523 -0.32965683 -0.83116847 -0.18683341 0.029031387 -389.48523 0 648200 -389.48523 -389.48523 -0.42968716 -1.3501606 0.47093395 -0.40983483 -389.48523 0 648300 -389.48523 -389.48523 -0.27108097 1.2866511 -1.2300801 -0.86981394 -389.48523 0 648400 -389.48523 -389.48523 -0.0005276652 -0.0052856162 0.0072490992 -0.0035464786 -389.48523 0 648500 -389.48523 -389.48523 9.7252703e-05 8.210938e-05 0.0001628732 4.6775533e-05 -389.48523 0 648600 -389.48523 -389.48523 -5.8681077e-09 5.6967067e-08 3.2206814e-07 -3.9663953e-07 -389.48523 0 648624 -389.48523 -389.48523 1.3587908e-09 -5.5611465e-10 -1.1072987e-07 1.1536236e-07 -389.48523 0 Loop time of 1.24965 on 1 procs for 700 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482385808 -389.485228634 -389.485228634 Force two-norm initial, final = 0.76997 2.32137e-10 Force max component initial, final = 0.722701 1.39235e-10 Final line search alpha, max atom move = 1 1.39235e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94169 | 0.94169 | 0.94169 | 0.0 | 75.36 Neigh | 0.099288 | 0.099288 | 0.099288 | 0.0 | 7.95 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 4.16 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.1557 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 648624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648624 -389.4537 -389.4537 217.49217 53.100101 101.18307 498.19335 -389.4537 0 648700 -389.45555 -389.45555 -32.243593 -26.088407 -26.931523 -43.71085 -389.45555 0 648800 -389.4556 -389.4556 1.0685896 1.7722638 1.5178824 -0.084377557 -389.4556 0 648900 -389.4556 -389.4556 0.63408264 0.23688837 0.40140319 1.2639564 -389.4556 0 649000 -389.4556 -389.4556 -0.051700805 -0.15441137 0.42704443 -0.42773547 -389.4556 0 649100 -389.4556 -389.4556 -0.00037062193 -0.0043044379 0.0011525885 0.0020399836 -389.4556 0 649200 -389.4556 -389.4556 -0.00029536787 -0.0011298996 -0.00013377873 0.00037757472 -389.4556 0 649300 -389.4556 -389.4556 -0.00022484664 -0.00018471116 -0.00029760704 -0.00019222172 -389.4556 0 649365 -389.4556 -389.4556 1.0923433e-05 4.681108e-05 8.0508702e-06 -2.209165e-05 -389.4556 0 Loop time of 1.04843 on 1 procs for 741 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453695497 -389.455599716 -389.455599716 Force two-norm initial, final = 0.63583 9.65266e-08 Force max component initial, final = 0.60149 5.65333e-08 Final line search alpha, max atom move = 1 5.65333e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79838 | 0.79838 | 0.79838 | 0.0 | 76.15 Neigh | 0.070064 | 0.070064 | 0.070064 | 0.0 | 6.68 Comm | 0.065688 | 0.065688 | 0.065688 | 0.0 | 6.27 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.1134 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 649365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649365 -389.43794 -389.43794 160.84041 40.755917 61.245012 380.5203 -389.43794 0 649400 -389.4389 -389.4389 -0.73877512 3.2141568 -6.1146216 0.6841394 -389.4389 0 649500 -389.43898 -389.43898 -2.3594881 0.40025029 -8.4595265 0.98081192 -389.43898 0 649600 -389.43898 -389.43898 -0.010625705 -0.53272742 1.6147194 -1.1138691 -389.43898 0 649700 -389.43898 -389.43898 -0.31140851 -0.070481608 -1.2051963 0.34145241 -389.43898 0 649800 -389.43898 -389.43898 -0.019160118 -0.052387248 -0.047661064 0.042567957 -389.43898 0 649900 -389.43898 -389.43898 -0.0012131269 -0.0018405921 -0.0015205028 -0.00027828588 -389.43898 0 649998 -389.43898 -389.43898 -1.7651494e-06 5.3808206e-06 -7.2768049e-06 -3.3994639e-06 -389.43898 0 Loop time of 0.593365 on 1 procs for 633 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437944592 -389.438977275 -389.438977275 Force two-norm initial, final = 0.479903 1.43374e-08 Force max component initial, final = 0.45957 8.79079e-09 Final line search alpha, max atom move = 1 8.79079e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47078 | 0.47078 | 0.47078 | 0.0 | 79.34 Neigh | 0.025257 | 0.025257 | 0.025257 | 0.0 | 4.26 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.81 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.12 Other | | 0.07979 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 649998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649998 -389.43165 -389.43165 108.92033 31.917943 33.100954 261.74209 -389.43165 0 650000 -389.43167 -389.43167 -3.0193191 11.150969 9.6598608 -29.868787 -389.43167 0 650100 -389.43206 -389.43206 16.371953 27.70023 11.478227 9.9374013 -389.43206 0 650200 -389.43206 -389.43206 0.54214931 0.59628429 0.48699708 0.54316657 -389.43206 0 650300 -389.43206 -389.43206 0.11586324 0.053979025 0.15264375 0.14096694 -389.43206 0 650400 -389.43206 -389.43206 -0.00021754228 -4.4588471e-05 -0.00050103943 -0.00010699894 -389.43206 0 650500 -389.43206 -389.43206 -2.2509727e-05 9.8442969e-06 -5.5777337e-05 -2.1596141e-05 -389.43206 0 650600 -389.43206 -389.43206 6.804414e-08 9.646586e-08 6.9815227e-08 3.7851333e-08 -389.43206 0 650655 -389.43206 -389.43206 -4.1124673e-10 1.7011788e-09 2.4819181e-09 -5.4168371e-09 -389.43206 0 Loop time of 1.11591 on 1 procs for 657 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431645077 -389.432062492 -389.432062492 Force two-norm initial, final = 0.326572 1.29054e-11 Force max component initial, final = 0.316195 6.54379e-12 Final line search alpha, max atom move = 1 6.54379e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9771 | 0.9771 | 0.9771 | 0.0 | 87.56 Neigh | 0.023413 | 0.023413 | 0.023413 | 0.0 | 2.10 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 1.56 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.09709 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 650655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650655 -389.43162 -389.43162 59.476323 21.443375 14.007201 142.97839 -389.43162 0 650700 -389.43169 -389.43169 -0.38055764 9.785771 -17.345805 6.4183612 -389.43169 0 650800 -389.4317 -389.4317 0.56436424 1.6685345 -0.27462512 0.29918336 -389.4317 0 650900 -389.4317 -389.4317 -0.026011267 0.024487588 -0.43870441 0.33618302 -389.4317 0 651000 -389.4317 -389.4317 -0.22297238 -0.65114745 0.37787582 -0.39564552 -389.4317 0 651100 -389.4317 -389.4317 -0.014124545 -0.037142507 0.024181964 -0.029413091 -389.4317 0 651200 -389.4317 -389.4317 -9.9665099e-05 -3.9826509e-05 6.868537e-05 -0.00032785416 -389.4317 0 651300 -389.4317 -389.4317 -1.645575e-05 -2.7469461e-06 -1.4721808e-05 -3.1898496e-05 -389.4317 0 651400 -389.4317 -389.4317 -1.7965611e-08 -1.4924269e-07 4.829689e-08 4.7048967e-08 -389.4317 0 651475 -389.4317 -389.4317 1.4718076e-08 -3.7496052e-08 2.7377366e-08 5.4272914e-08 -389.4317 0 Loop time of 1.09915 on 1 procs for 820 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431618893 -389.431703227 -389.431703227 Force two-norm initial, final = 0.176477 8.6613e-11 Force max component initial, final = 0.172753 6.55749e-11 Final line search alpha, max atom move = 1 6.55749e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95706 | 0.95706 | 0.95706 | 0.0 | 87.07 Neigh | 0.0097494 | 0.0097494 | 0.0097494 | 0.0 | 0.89 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 1.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.1109 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 651475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651475 -389.43732 -389.43732 12.976058 17.613679 -3.5732821 24.887779 -389.43732 0 651500 -389.43736 -389.43736 1.0687302 1.1591055 3.4610536 -1.4139687 -389.43736 0 651588 -389.43736 -389.43736 0.00054326936 -0.030316628 0.0060550019 0.025891434 -389.43736 0 Loop time of 0.175598 on 1 procs for 113 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437321228 -389.437359311 -389.437359311 Force two-norm initial, final = 0.048037 5.69753e-05 Force max component initial, final = 0.0300732 3.66333e-05 Final line search alpha, max atom move = 1 3.66333e-05 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1332 | 0.1332 | 0.1332 | 0.0 | 75.85 Neigh | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 1.73 Comm | 0.0027685 | 0.0027685 | 0.0027685 | 0.0 | 1.58 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.07 Other | | 0.03646 | | | 20.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 651588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651588 -389.45097 -389.45097 -30.558242 17.935724 -26.599559 -83.010891 -389.45097 0 651600 -389.45119 -389.45119 -13.651323 -53.008751 18.695998 -6.6412152 -389.45119 0 651700 -389.45124 -389.45124 -0.22956991 -1.8239068 0.20320493 0.9319921 -389.45124 0 651800 -389.45124 -389.45124 -0.055449625 -0.085105852 -0.38536713 0.30412411 -389.45124 0 651900 -389.45124 -389.45124 -0.16364894 -0.17049823 -0.23318538 -0.087263221 -389.45124 0 652000 -389.45124 -389.45124 0.0040421254 0.0098470679 -0.011806988 0.014086296 -389.45124 0 652100 -389.45124 -389.45124 5.3699851e-07 9.0479976e-06 -1.3313639e-05 5.8766372e-06 -389.45124 0 652200 -389.45124 -389.45124 1.9351003e-07 -3.5484267e-08 5.0801883e-07 1.0799552e-07 -389.45124 0 652271 -389.45124 -389.45124 -2.6506262e-09 -1.1133702e-09 -1.4375058e-09 -5.4010025e-09 -389.45124 0 Loop time of 1.09185 on 1 procs for 683 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450968605 -389.451237183 -389.451237183 Force two-norm initial, final = 0.127993 8.39253e-12 Force max component initial, final = 0.100307 6.52629e-12 Final line search alpha, max atom move = 1 6.52629e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86188 | 0.86188 | 0.86188 | 0.0 | 78.94 Neigh | 0.043677 | 0.043677 | 0.043677 | 0.0 | 4.00 Comm | 0.032947 | 0.032947 | 0.032947 | 0.0 | 3.02 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.07 Other | | 0.1525 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 652271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652271 -389.47495 -389.47495 -74.390549 10.620716 -58.425876 -175.36649 -389.47495 0 652300 -389.47562 -389.47562 -12.239897 -14.640399 -7.3026889 -14.776602 -389.47562 0 652400 -389.47566 -389.47566 3.0122622 1.9671078 6.425867 0.64381173 -389.47566 0 652500 -389.47567 -389.47567 0.33568519 0.76927374 -1.8577646 2.0955464 -389.47567 0 652600 -389.47567 -389.47567 0.070550301 -0.12548551 0.43218386 -0.095047446 -389.47567 0 652700 -389.47567 -389.47567 0.0058576581 -0.013061274 -0.0023964578 0.033030706 -389.47567 0 652800 -389.47567 -389.47567 -0.00031631117 0.0019358983 0.00048159959 -0.0033664314 -389.47567 0 652900 -389.47567 -389.47567 8.6261789e-05 -0.00065098097 1.5527251e-05 0.00089423909 -389.47567 0 653000 -389.47567 -389.47567 -6.2916514e-06 4.9628705e-06 -3.243596e-06 -2.0594229e-05 -389.47567 0 653100 -389.47567 -389.47567 -5.3085356e-08 8.3062731e-08 -1.6483363e-07 -7.7485171e-08 -389.47567 0 653200 -389.47567 -389.47567 9.0693344e-09 1.0225552e-08 1.0033998e-08 6.9484525e-09 -389.47567 0 653210 -389.47567 -389.47567 2.5592562e-09 -3.5011383e-09 6.9623494e-09 4.2165575e-09 -389.47567 0 Loop time of 1.49821 on 1 procs for 939 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474948048 -389.475665874 -389.475665874 Force two-norm initial, final = 0.247944 1.23184e-11 Force max component initial, final = 0.21189 8.41128e-12 Final line search alpha, max atom move = 1 8.41128e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2985 | 1.2985 | 1.2985 | 0.0 | 86.67 Neigh | 0.075539 | 0.075539 | 0.075539 | 0.0 | 5.04 Comm | 0.051228 | 0.051228 | 0.051228 | 0.0 | 3.42 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.07 Other | | 0.07165 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 70 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 : 653210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653210 -389.51008 -389.51008 -116.69737 -3.9851616 -93.369627 -252.73732 -389.51008 0 653300 -389.51135 -389.51135 -7.3566889 -14.260792 1.0159838 -8.8252589 -389.51135 0 653400 -389.51136 -389.51136 -1.0615444 -0.68492943 0.531387 -3.0310907 -389.51136 0 653500 -389.51136 -389.51136 0.023997833 0.043344716 -0.022150604 0.050799387 -389.51136 0 653600 -389.51136 -389.51136 0.041814745 0.1631596 0.4135111 -0.45122647 -389.51136 0 653654 -389.51136 -389.51136 0.0035097886 0.0031376275 0.003712438 0.0036793005 -389.51136 0 Loop time of 0.377231 on 1 procs for 444 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 = -389.510079281 -389.511359811 -389.511359811 Force two-norm initial, final = 0.354286 9.51491e-06 Force max component initial, final = 0.305329 4.48413e-06 Final line search alpha, max atom move = 1 4.48413e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28993 | 0.28993 | 0.28993 | 0.0 | 76.86 Neigh | 0.025811 | 0.025811 | 0.025811 | 0.0 | 6.84 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 3.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.016084 | 0.016084 | 0.016084 | 0.0 | 4.26 Other | | 0.03345 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 653654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653654 -389.55462 -389.55462 -126.94071 35.744147 -116.48017 -300.0861 -389.55462 0 653700 -389.55621 -389.55621 -6.8186573 -35.636296 -49.092786 64.273111 -389.55621 0 653800 -389.5563 -389.5563 -0.53617182 1.258294 -2.3506526 -0.51615682 -389.5563 0 653900 -389.55631 -389.55631 0.41662004 0.88706999 0.29395845 0.068831673 -389.55631 0 654000 -389.55631 -389.55631 0.040238302 0.098161344 -0.0060117438 0.028565305 -389.55631 0 654100 -389.55631 -389.55631 -0.1324328 -0.10559692 -0.20561873 -0.086082744 -389.55631 0 654200 -389.55631 -389.55631 -0.00129015 -0.00034605141 -0.0016964467 -0.001827952 -389.55631 0 654300 -389.55631 -389.55631 -2.8112466e-05 -3.4585782e-05 2.3072923e-05 -7.2824538e-05 -389.55631 0 654400 -389.55631 -389.55631 5.9345683e-08 3.1180513e-07 -4.0500002e-08 -9.3268077e-08 -389.55631 0 654485 -389.55631 -389.55631 -4.3183529e-09 -4.3837299e-09 -2.428441e-09 -6.1428876e-09 -389.55631 0 Loop time of 1.09917 on 1 procs for 831 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.55461754 -389.556305791 -389.556305791 Force two-norm initial, final = 0.422358 1.37305e-11 Force max component initial, final = 0.362453 7.41934e-12 Final line search alpha, max atom move = 1 7.41934e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93595 | 0.93595 | 0.93595 | 0.0 | 85.15 Neigh | 0.027826 | 0.027826 | 0.027826 | 0.0 | 2.53 Comm | 0.032052 | 0.032052 | 0.032052 | 0.0 | 2.92 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.1023 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 654485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654485 -389.60383 -389.60383 -118.63435 102.37131 -126.62978 -331.64456 -389.60383 0 654500 -389.6054 -389.6054 -22.172025 -137.5622 34.849575 36.196554 -389.6054 0 654600 -389.60568 -389.60568 -15.996925 -33.152081 -22.382542 7.5438464 -389.60568 0 654700 -389.6057 -389.6057 0.44714318 0.8992804 0.12110597 0.32104318 -389.6057 0 654800 -389.6057 -389.6057 0.24509728 0.34461855 0.31847587 0.072197428 -389.6057 0 654900 -389.6057 -389.6057 0.11235731 0.071131259 0.078706187 0.18723447 -389.6057 0 655000 -389.6057 -389.6057 -0.00056789539 0.006067342 0.0075406516 -0.01531168 -389.6057 0 655100 -389.6057 -389.6057 -8.4286336e-06 0.0003157138 -0.00025139682 -8.9602884e-05 -389.6057 0 655200 -389.6057 -389.6057 -3.7251549e-08 3.5666715e-07 -2.9281109e-07 -1.756107e-07 -389.6057 0 655300 -389.6057 -389.6057 -3.3224906e-08 3.5194753e-08 -7.2996116e-08 -6.1873354e-08 -389.6057 0 655331 -389.6057 -389.6057 2.1607374e-08 3.597276e-08 7.9973068e-09 2.0852056e-08 -389.6057 0 Loop time of 1.11327 on 1 procs for 846 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603832476 -389.605696856 -389.605696856 Force two-norm initial, final = 0.475247 5.73041e-11 Force max component initial, final = 0.400478 4.34259e-11 Final line search alpha, max atom move = 1 4.34259e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91268 | 0.91268 | 0.91268 | 0.0 | 81.98 Neigh | 0.043009 | 0.043009 | 0.043009 | 0.0 | 3.86 Comm | 0.052253 | 0.052253 | 0.052253 | 0.0 | 4.69 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.1043 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 112 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 : 655331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655331 -389.65149 -389.65149 -111.58939 149.93432 -130.04932 -354.65318 -389.65149 0 655400 -389.65323 -389.65323 -10.240242 5.3305211 -25.629441 -10.421806 -389.65323 0 655500 -389.65327 -389.65327 -6.4751137 -12.186529 -8.711659 1.4728473 -389.65327 0 655600 -389.65328 -389.65328 1.2701995 2.8573302 1.1567369 -0.20346875 -389.65328 0 655700 -389.65328 -389.65328 -0.21895376 0.21866452 -1.9744778 1.098952 -389.65328 0 655800 -389.65328 -389.65328 0.018626077 0.036847539 0.020116683 -0.0010859898 -389.65328 0 655900 -389.65328 -389.65328 0.0014190686 -0.0024993938 -0.00053982588 0.0072964255 -389.65328 0 656000 -389.65328 -389.65328 0.00011005719 4.758497e-05 0.00042668084 -0.00014409423 -389.65328 0 656100 -389.65328 -389.65328 -5.6632357e-07 -1.3905804e-07 3.4695673e-06 -5.02948e-06 -389.65328 0 656200 -389.65328 -389.65328 -1.4241616e-08 -2.47301e-08 -7.0384709e-09 -1.0956279e-08 -389.65328 0 656252 -389.65328 -389.65328 6.911172e-09 2.2184461e-09 8.9995737e-09 9.5154962e-09 -389.65328 0 Loop time of 0.858441 on 1 procs for 921 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651488234 -389.653278039 -389.653278039 Force two-norm initial, final = 0.514092 1.67153e-11 Force max component initial, final = 0.428166 1.14883e-11 Final line search alpha, max atom move = 1 1.14883e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64747 | 0.64747 | 0.64747 | 0.0 | 75.42 Neigh | 0.10949 | 0.10949 | 0.10949 | 0.0 | 12.75 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 2.58 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.0783 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 100 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 : 656252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656252 -389.69058 -389.69058 -97.266113 172.62625 -128.14564 -336.27894 -389.69058 0 656300 -389.6918 -389.6918 6.1617818 5.617276 10.06281 2.8052594 -389.6918 0 656400 -389.69188 -389.69188 2.0593855 1.5510755 3.5925788 1.0345021 -389.69188 0 656500 -389.69188 -389.69188 -0.73185709 0.24771468 -2.0074673 -0.43581866 -389.69188 0 656600 -389.69188 -389.69188 -0.20464189 -0.077122364 -0.39053222 -0.14627109 -389.69188 0 656700 -389.69188 -389.69188 -9.3766242e-05 5.4735713e-05 -0.00024353394 -9.2500501e-05 -389.69188 0 656800 -389.69188 -389.69188 -9.344147e-05 -0.00015628134 -0.00018431067 6.0267599e-05 -389.69188 0 656900 -389.69188 -389.69188 -6.1960812e-07 -6.7990087e-07 -5.4511721e-07 -6.3380629e-07 -389.69188 0 656909 -389.69188 -389.69188 4.3420474e-07 5.7524802e-07 3.7635174e-07 3.5101447e-07 -389.69188 0 Loop time of 0.635447 on 1 procs for 657 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.690577454 -389.691879309 -389.691879309 Force two-norm initial, final = 0.497245 1.06976e-09 Force max component initial, final = 0.405895 6.94102e-10 Final line search alpha, max atom move = 1 6.94102e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53964 | 0.53964 | 0.53964 | 0.0 | 84.92 Neigh | 0.034394 | 0.034394 | 0.034394 | 0.0 | 5.41 Comm | 0.016475 | 0.016475 | 0.016475 | 0.0 | 2.59 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.0442 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 98 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 : 656909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656909 -389.71305 -389.71305 -62.615967 176.69221 -118.5776 -245.96251 -389.71305 0 657000 -389.71355 -389.71355 -1.7290275 -2.4418278 -4.8244952 2.0792405 -389.71355 0 657100 -389.71355 -389.71355 -0.84883875 -0.31435805 -0.73568335 -1.4964749 -389.71355 0 657200 -389.71355 -389.71355 0.0032798139 -0.35468338 0.71261508 -0.34809227 -389.71355 0 657300 -389.71355 -389.71355 0.081280673 0.40400118 0.084653989 -0.24481315 -389.71355 0 657400 -389.71355 -389.71355 0.0028552503 0.0023650175 0.011206944 -0.0050062104 -389.71355 0 657500 -389.71355 -389.71355 0.0044250304 0.0046112921 0.005255428 0.003408371 -389.71355 0 657511 -389.71355 -389.71355 -0.0026599769 -0.0045410996 -0.0026640313 -0.00077479966 -389.71355 0 Loop time of 0.530176 on 1 procs for 602 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.71305302 -389.713554599 -389.713554599 Force two-norm initial, final = 0.398166 6.58969e-06 Force max component initial, final = 0.296824 5.47866e-06 Final line search alpha, max atom move = 1 5.47866e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45249 | 0.45249 | 0.45249 | 0.0 | 85.35 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.38 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 2.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Other | | 0.04458 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 657511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657511 -389.71107 -389.71107 -4.7518985 163.24089 -97.471549 -80.025033 -389.71107 0 657600 -389.71111 -389.71111 0.93426442 -0.066560285 1.3820932 1.4872603 -389.71111 0 657700 -389.71111 -389.71111 -1.0639022 -0.6765902 -1.0293113 -1.4858053 -389.71111 0 657800 -389.71112 -389.71112 -0.42092411 -0.092624923 -0.54444532 -0.62570208 -389.71112 0 657900 -389.71112 -389.71112 0.14924009 0.26711604 0.044424106 0.13618012 -389.71112 0 658000 -389.71112 -389.71112 0.00015963059 1.6017805e-05 0.00019257702 0.00027029695 -389.71112 0 658100 -389.71112 -389.71112 0.00012283391 0.000117052 4.5337839e-05 0.0002061119 -389.71112 0 658200 -389.71112 -389.71112 3.3767993e-06 4.030671e-06 6.068082e-06 3.1644927e-08 -389.71112 0 658221 -389.71112 -389.71112 -2.7193709e-08 -2.8489485e-08 -3.3965904e-08 -1.9125739e-08 -389.71112 0 Loop time of 0.56533 on 1 procs for 710 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.711065962 -389.711115024 -389.711115024 Force two-norm initial, final = 0.249927 3.08739e-10 Force max component initial, final = 0.196973 6.6974e-11 Final line search alpha, max atom move = 1 6.6974e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49366 | 0.49366 | 0.49366 | 0.0 | 87.32 Neigh | 0.0053432 | 0.0053432 | 0.0053432 | 0.0 | 0.95 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.63 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.0507 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 658221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658221 -389.68003 -389.68003 71.231497 131.40545 -64.768789 147.05783 -389.68003 0 658300 -389.68079 -389.68079 4.1093979 5.3579196 6.6660616 0.30421232 -389.68079 0 658400 -389.6808 -389.6808 -0.51999595 1.0501052 -2.0090091 -0.60108396 -389.6808 0 658500 -389.6808 -389.6808 0.31217784 1.4698629 -0.3204372 -0.21289223 -389.6808 0 658600 -389.6808 -389.6808 -0.013468539 0.049218738 -0.075469419 -0.014154936 -389.6808 0 658700 -389.6808 -389.6808 0.0045677867 -0.00080511691 -0.012928643 0.02743712 -389.6808 0 658800 -389.6808 -389.6808 0.013626558 0.011582391 0.031003014 -0.001705732 -389.6808 0 658900 -389.6808 -389.6808 0.0011242752 0.0039984418 0.0016080162 -0.0022336324 -389.6808 0 659000 -389.6808 -389.6808 -1.2002016e-05 -1.3842871e-05 -9.7491441e-06 -1.2414035e-05 -389.6808 0 659100 -389.6808 -389.6808 -6.839772e-08 -5.2276381e-08 -9.6122323e-08 -5.6794458e-08 -389.6808 0 659101 -389.6808 -389.6808 4.7879344e-08 2.0847986e-07 -1.4840238e-07 8.3560552e-08 -389.6808 0 Loop time of 1.28997 on 1 procs for 880 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.680031118 -389.680796439 -389.680796439 Force two-norm initial, final = 0.277735 3.28516e-10 Force max component initial, final = 0.177444 2.51573e-10 Final line search alpha, max atom move = 1 2.51573e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 83.45 Neigh | 0.027077 | 0.027077 | 0.027077 | 0.0 | 2.10 Comm | 0.049721 | 0.049721 | 0.049721 | 0.0 | 3.85 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1357 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659101 -389.62131 -389.62131 151.54993 80.210759 -31.964253 406.40328 -389.62131 0 659200 -389.62415 -389.62415 -9.641485 -11.617116 -2.9237106 -14.383628 -389.62415 0 659300 -389.62417 -389.62417 -0.28052409 -0.02939669 -0.95403575 0.14186017 -389.62417 0 659400 -389.62417 -389.62417 0.5499825 0.54517528 0.71787114 0.38690108 -389.62417 0 659500 -389.62417 -389.62417 -0.012798471 -0.11858697 -0.16080996 0.24100152 -389.62417 0 659600 -389.62417 -389.62417 0.014101324 -0.013813836 0.044841722 0.011276085 -389.62417 0 659700 -389.62417 -389.62417 -0.054037075 -0.0027134437 -0.035381929 -0.12401585 -389.62417 0 659800 -389.62417 -389.62417 0.027551395 0.044090437 0.011620632 0.026943116 -389.62417 0 659900 -389.62417 -389.62417 5.0744489e-05 -0.00077658282 0.00055174064 0.00037707564 -389.62417 0 659908 -389.62417 -389.62417 -0.00019534064 -0.00097344763 -0.0026922483 0.003079674 -389.62417 0 Loop time of 1.33466 on 1 procs for 807 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.621307418 -389.624167466 -389.624167466 Force two-norm initial, final = 0.54759 5.09934e-06 Force max component initial, final = 0.490437 3.71646e-06 Final line search alpha, max atom move = 1 3.71646e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 81.10 Neigh | 0.094274 | 0.094274 | 0.094274 | 0.0 | 7.06 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 2.55 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1229 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 659908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659908 -389.54201 -389.54201 220.50785 15.785066 -12.200287 657.93876 -389.54201 0 660000 -389.54761 -389.54761 6.0036377 -1.7308593 29.318283 -9.5765103 -389.54761 0 660100 -389.54766 -389.54766 -0.7161893 -3.4050899 0.96174226 0.29477972 -389.54766 0 660200 -389.54766 -389.54766 -0.030853401 0.24072458 -0.1048628 -0.22842198 -389.54766 0 660300 -389.54766 -389.54766 0.30303199 0.4005869 -0.070328571 0.57883763 -389.54766 0 660400 -389.54766 -389.54766 0.050391383 0.38063967 -0.078741326 -0.1507242 -389.54766 0 660500 -389.54766 -389.54766 -0.026306282 -0.050041905 0.047630441 -0.076507382 -389.54766 0 660600 -389.54766 -389.54766 -0.2145917 -0.090173466 -0.25184348 -0.30175815 -389.54766 0 660700 -389.54766 -389.54766 0.0011081035 0.0097421786 0.0025263787 -0.0089442467 -389.54766 0 660800 -389.54766 -389.54766 0.00011170286 0.0001400984 8.2980845e-05 0.00011202933 -389.54766 0 660900 -389.54766 -389.54766 4.0935687e-07 1.1965352e-06 -7.4807399e-07 7.7960937e-07 -389.54766 0 661000 -389.54766 -389.54766 8.6267798e-08 5.3512298e-08 1.0277686e-07 1.0251424e-07 -389.54766 0 661077 -389.54766 -389.54766 8.6066765e-09 2.0008814e-08 5.3391203e-09 4.7209529e-10 -389.54766 0 Loop time of 1.88053 on 1 procs for 1169 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.542005282 -389.547659028 -389.547659028 Force two-norm initial, final = 0.849241 2.64314e-11 Force max component initial, final = 0.794197 2.41643e-11 Final line search alpha, max atom move = 1 2.41643e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 84.61 Neigh | 0.034614 | 0.034614 | 0.034614 | 0.0 | 1.84 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 5.49 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.06 Other | | 0.1502 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 661077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661077 -389.4521 -389.4521 272.04665 -36.107902 -0.13520791 852.38305 -389.4521 0 661100 -389.45904 -389.45904 191.48005 170.2525 344.33144 59.856217 -389.45904 0 661200 -389.46015 -389.46015 -5.1569795 -10.500278 2.1618699 -7.1325304 -389.46015 0 661300 -389.46016 -389.46016 -0.055954852 -2.2916665 1.4543758 0.66942621 -389.46016 0 661400 -389.46016 -389.46016 0.49783484 3.0723561 -1.0173137 -0.56153789 -389.46016 0 661500 -389.46016 -389.46016 -0.00096297045 0.055287149 0.0048546483 -0.063030708 -389.46016 0 661600 -389.46016 -389.46016 0.0018167139 -0.0049598424 0.0060731664 0.0043368177 -389.46016 0 661700 -389.46016 -389.46016 -0.00046744247 -0.00085212115 -0.0011311813 0.00058097511 -389.46016 0 661800 -389.46016 -389.46016 -0.00048795587 -0.00050618149 -0.00049826496 -0.00045942116 -389.46016 0 661855 -389.46016 -389.46016 -5.4145047e-08 1.6296285e-06 -1.7213032e-06 -7.0760468e-08 -389.46016 0 Loop time of 0.665858 on 1 procs for 778 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452101008 -389.460159134 -389.460159134 Force two-norm initial, final = 1.08724 3.10042e-09 Force max component initial, final = 1.02932 2.07953e-09 Final line search alpha, max atom move = 1 2.07953e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5294 | 0.5294 | 0.5294 | 0.0 | 79.51 Neigh | 0.041531 | 0.041531 | 0.041531 | 0.0 | 6.24 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.07469 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 82 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 : 661855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661855 -389.36178 -389.36178 317.38349 -32.909579 25.512096 959.54795 -389.36178 0 661900 -389.37055 -389.37055 -20.060675 -51.327821 0.70880529 -9.5630081 -389.37055 0 662000 -389.37103 -389.37103 4.8284478 8.0076591 0.15295583 6.3247285 -389.37103 0 662100 -389.37103 -389.37103 1.1666613 -1.4688157 5.3102217 -0.3414221 -389.37103 0 662200 -389.37103 -389.37103 0.017166272 1.0464784 -1.5231879 0.52820836 -389.37103 0 662300 -389.37103 -389.37103 0.15974116 -0.12114818 0.49640507 0.10396659 -389.37103 0 662400 -389.37103 -389.37103 0.0078573839 -0.001509717 0.01535608 0.0097257887 -389.37103 0 662500 -389.37103 -389.37103 0.00022752789 -2.5355045e-05 0.00047200105 0.00023593765 -389.37103 0 662600 -389.37103 -389.37103 3.8733559e-07 -2.9007744e-06 4.8838224e-06 -8.2104126e-07 -389.37103 0 662700 -389.37103 -389.37103 -1.3767818e-10 8.7537935e-09 -1.6431208e-09 -7.5237072e-09 -389.37103 0 662726 -389.37103 -389.37103 2.3113821e-09 5.3053032e-09 -3.4044713e-09 5.0333142e-09 -389.37103 0 Loop time of 0.963915 on 1 procs for 871 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36178254 -389.371031657 -389.371031657 Force two-norm initial, final = 1.21625 1.31535e-11 Force max component initial, final = 1.15932 6.41419e-12 Final line search alpha, max atom move = 1 6.41419e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79393 | 0.79393 | 0.79393 | 0.0 | 82.37 Neigh | 0.028333 | 0.028333 | 0.028333 | 0.0 | 2.94 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 3.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.104 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 662726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662726 -389.27891 -389.27891 331.19211 -1.6339447 49.311296 945.89897 -389.27891 0 662800 -389.28741 -389.28741 -3.4809207 6.2269734 -6.3880119 -10.281724 -389.28741 0 662900 -389.28755 -389.28755 -0.55920293 -0.9923893 0.52219667 -1.2074162 -389.28755 0 663000 -389.28755 -389.28755 0.40429812 0.56031804 0.067763105 0.58481321 -389.28755 0 663100 -389.28755 -389.28755 -0.0095196238 0.15177354 -0.20386985 0.02353743 -389.28755 0 663200 -389.28755 -389.28755 0.045347479 0.029732247 0.072066144 0.034244045 -389.28755 0 663300 -389.28755 -389.28755 0.00036457868 0.0025113375 -0.0025457159 0.0011281145 -389.28755 0 663364 -389.28755 -389.28755 0.00011238321 0.00012900956 0.00018431354 2.3826539e-05 -389.28755 0 Loop time of 1.01451 on 1 procs for 638 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278910175 -389.287554076 -389.287554076 Force two-norm initial, final = 1.19801 3.03121e-07 Force max component initial, final = 1.14349 2.22931e-07 Final line search alpha, max atom move = 1 2.22931e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80644 | 0.80644 | 0.80644 | 0.0 | 79.49 Neigh | 0.055999 | 0.055999 | 0.055999 | 0.0 | 5.52 Comm | 0.058068 | 0.058068 | 0.058068 | 0.0 | 5.72 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.08 Other | | 0.09313 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 663364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663364 -389.26691 -389.26691 57.219296 27.386808 -54.077723 198.3488 -389.26691 0 663400 -389.26729 -389.26729 -31.84672 -13.268624 -40.61903 -41.652507 -389.26729 0 663500 -389.26732 -389.26732 -1.5013922 -5.3992093 1.4368648 -0.54183216 -389.26732 0 663600 -389.26733 -389.26733 -1.2493766 0.74335478 -2.3164279 -2.1750567 -389.26733 0 663700 -389.26733 -389.26733 0.60613268 0.34736815 1.0793573 0.39167262 -389.26733 0 663800 -389.26733 -389.26733 0.065655941 0.16720702 -0.0075813753 0.037342181 -389.26733 0 663900 -389.26733 -389.26733 0.20803348 0.30139621 0.29525355 0.027450682 -389.26733 0 664000 -389.26733 -389.26733 0.14055886 0.10815729 0.094968549 0.21855073 -389.26733 0 664100 -389.26733 -389.26733 -0.023561977 -0.063759567 -0.016219994 0.0092936316 -389.26733 0 664118 -389.26733 -389.26733 0.0052378775 -0.00037005556 0.016199686 -0.00011599824 -389.26733 0 Loop time of 1.14892 on 1 procs for 754 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266913594 -389.267326581 -389.267326581 Force two-norm initial, final = 0.261577 2.16733e-05 Force max component initial, final = 0.239921 1.95978e-05 Final line search alpha, max atom move = 1 1.95978e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90613 | 0.90613 | 0.90613 | 0.0 | 78.87 Neigh | 0.069634 | 0.069634 | 0.069634 | 0.0 | 6.06 Comm | 0.058508 | 0.058508 | 0.058508 | 0.0 | 5.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.08 Other | | 0.1136 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 664118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664118 -389.18624 -389.18624 271.5731 -41.172533 31.727753 824.16407 -389.18624 0 664200 -389.19267 -389.19267 -28.452494 42.965643 -62.888601 -65.434526 -389.19267 0 664300 -389.1929 -389.1929 -1.9562979 -2.1742177 -2.3474041 -1.347272 -389.1929 0 664400 -389.19291 -389.19291 -3.7152371 -4.4601664 -5.0167638 -1.6687811 -389.19291 0 664500 -389.19291 -389.19291 -0.006372796 -0.0078325288 -0.0046797889 -0.0066060704 -389.19291 0 664600 -389.19291 -389.19291 -0.00090543687 -0.00065273133 -0.00069355786 -0.0013700214 -389.19291 0 664700 -389.19291 -389.19291 -2.5282826e-05 -0.00026695238 0.00015500022 3.610368e-05 -389.19291 0 664800 -389.19291 -389.19291 -4.2569452e-07 -7.9198119e-07 -1.1366224e-06 6.5152005e-07 -389.19291 0 664900 -389.19291 -389.19291 -8.4616965e-09 1.920488e-08 3.2407399e-08 -7.6997368e-08 -389.19291 0 664926 -389.19291 -389.19291 -5.2874558e-09 -1.0777574e-08 -4.8285232e-09 -2.562707e-10 -389.19291 0 Loop time of 1.06631 on 1 procs for 808 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186236849 -389.192907767 -389.192907767 Force two-norm initial, final = 1.04775 2.2384e-11 Force max component initial, final = 0.997015 1.30447e-11 Final line search alpha, max atom move = 1 1.30447e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80017 | 0.80017 | 0.80017 | 0.0 | 75.04 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 4.81 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 2.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.09 Other | | 0.1892 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664926 -389.12115 -389.12115 196.44089 -99.811575 -1.4889877 690.62322 -389.12115 0 665000 -389.12585 -389.12585 -22.278214 -34.253943 -23.144109 -9.4365911 -389.12585 0 665100 -389.12591 -389.12591 8.3123194 5.1638746 11.179464 8.5936192 -389.12591 0 665200 -389.12592 -389.12592 -0.37020051 -0.19361238 -0.64443826 -0.27255089 -389.12592 0 665300 -389.12592 -389.12592 -0.14100547 -0.14592686 -0.16354675 -0.11354281 -389.12592 0 665400 -389.12592 -389.12592 -0.022976658 -0.016414411 -0.052222127 -0.00029343752 -389.12592 0 665500 -389.12592 -389.12592 -0.02925367 -0.029170349 -0.098589779 0.039999119 -389.12592 0 665600 -389.12592 -389.12592 -0.015957796 0.0070471865 -0.056193644 0.0012730689 -389.12592 0 665700 -389.12592 -389.12592 0.00056144778 0.00051209728 0.0006175356 0.00055471044 -389.12592 0 665800 -389.12592 -389.12592 4.874517e-08 -4.6356279e-08 -2.8925028e-08 2.2151682e-07 -389.12592 0 665855 -389.12592 -389.12592 3.5853673e-09 1.0074696e-08 6.0855856e-09 -5.4041796e-09 -389.12592 0 Loop time of 1.09528 on 1 procs for 929 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121148936 -389.125915463 -389.125915463 Force two-norm initial, final = 0.886181 2.17658e-11 Force max component initial, final = 0.835854 1.21984e-11 Final line search alpha, max atom move = 1 1.21984e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92222 | 0.92222 | 0.92222 | 0.0 | 84.20 Neigh | 0.027694 | 0.027694 | 0.027694 | 0.0 | 2.53 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 2.20 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.09 Other | | 0.12 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 665855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665855 -389.06227 -389.06227 149.53758 -106.4928 -22.06652 577.17207 -389.06227 0 665900 -389.06555 -389.06555 0.74129959 11.092637 -6.6986655 -2.1700728 -389.06555 0 666000 -389.06568 -389.06568 -0.94885761 -1.4148434 -1.9515335 0.5198041 -389.06568 0 666100 -389.06568 -389.06568 -2.1111833 -2.9127531 -0.61376134 -2.8070356 -389.06568 0 666200 -389.06568 -389.06568 1.0047227 1.6757777 1.0981712 0.24021922 -389.06568 0 666300 -389.06568 -389.06568 0.0037313725 -0.024367471 0.028562319 0.0069992692 -389.06568 0 666400 -389.06568 -389.06568 1.7778525e-06 -0.00033172154 -0.00016562288 0.00050267798 -389.06568 0 666500 -389.06568 -389.06568 -3.7346225e-07 1.0615894e-06 2.6507762e-07 -2.4470537e-06 -389.06568 0 666600 -389.06568 -389.06568 6.1898869e-07 5.6209956e-07 6.1415116e-07 6.8071535e-07 -389.06568 0 666653 -389.06568 -389.06568 2.2897141e-08 6.6474946e-09 2.9044352e-08 3.2999578e-08 -389.06568 0 Loop time of 0.606096 on 1 procs for 798 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 = -389.062268259 -389.065681554 -389.065681554 Force two-norm initial, final = 0.746148 5.85577e-11 Force max component initial, final = 0.698792 3.99513e-11 Final line search alpha, max atom move = 1 3.99513e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49577 | 0.49577 | 0.49577 | 0.0 | 81.80 Neigh | 0.033317 | 0.033317 | 0.033317 | 0.0 | 5.50 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 3.22 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05665 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 666653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666653 -389.01154 -389.01154 138.0488 -46.829939 -25.121616 486.09795 -389.01154 0 666700 -389.01385 -389.01385 -24.90896 -17.524227 -90.373892 33.17124 -389.01385 0 666800 -389.01402 -389.01402 -1.8286161 -2.4279953 -4.2663461 1.208493 -389.01402 0 666900 -389.01402 -389.01402 0.076942152 -1.2470895 2.0002349 -0.52231899 -389.01402 0 667000 -389.01402 -389.01402 -0.012597226 -0.071442195 -0.0029263687 0.036576885 -389.01402 0 667100 -389.01402 -389.01402 -0.059142352 -0.10339653 -0.027608979 -0.046421544 -389.01402 0 667200 -389.01402 -389.01402 -7.0887949e-05 0.00024582736 5.5752423e-05 -0.00051424363 -389.01402 0 667300 -389.01402 -389.01402 2.5245114e-05 0.00053101475 -0.00026605852 -0.00018922089 -389.01402 0 667399 -389.01402 -389.01402 -9.1644681e-07 -3.4969951e-07 7.6765218e-07 -3.1672931e-06 -389.01402 0 Loop time of 0.56019 on 1 procs for 746 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 = -389.011539431 -389.014021276 -389.014021276 Force two-norm initial, final = 0.621789 4.028e-09 Force max component initial, final = 0.588699 3.83576e-09 Final line search alpha, max atom move = 1 3.83576e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45387 | 0.45387 | 0.45387 | 0.0 | 81.02 Neigh | 0.034338 | 0.034338 | 0.034338 | 0.0 | 6.13 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 3.28 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.13 Other | | 0.05274 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 667399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667399 -388.97217 -388.97217 134.3441 30.873454 -25.732629 397.89147 -388.97217 0 667400 -388.97223 -388.97223 -83.135933 -85.79108 -100.23068 -63.386043 -388.97223 0 667500 -388.97387 -388.97387 -0.27863011 10.001038 -1.4714673 -9.3654608 -388.97387 0 667600 -388.97388 -388.97388 0.91567682 1.8072589 -1.8089042 2.7486757 -388.97388 0 667700 -388.97388 -388.97388 -0.088526579 0.10897551 -0.14088297 -0.23367227 -388.97388 0 667800 -388.97388 -388.97388 0.010154644 -0.0059816549 0.054063675 -0.017618087 -388.97388 0 667900 -388.97388 -388.97388 0.00051867794 -0.0028832315 -0.00087032404 0.0053095893 -388.97388 0 668000 -388.97388 -388.97388 3.3082708e-05 4.2744727e-05 4.2911843e-05 1.3591556e-05 -388.97388 0 668100 -388.97388 -388.97388 3.6051995e-07 1.7074918e-08 1.0323321e-06 3.2152781e-08 -388.97388 0 668200 -388.97388 -388.97388 5.9360953e-09 -2.2697043e-09 1.4914381e-08 5.1636087e-09 -388.97388 0 668256 -388.97388 -388.97388 6.6521153e-09 8.955382e-10 7.4089487e-09 1.1651859e-08 -388.97388 0 Loop time of 0.915395 on 1 procs for 857 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.972173526 -388.97388454 -388.97388454 Force two-norm initial, final = 0.508075 1.8339e-11 Force max component initial, final = 0.48201 1.41155e-11 Final line search alpha, max atom move = 1 1.41155e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69662 | 0.69662 | 0.69662 | 0.0 | 76.10 Neigh | 0.063902 | 0.063902 | 0.063902 | 0.0 | 6.98 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 3.69 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.12 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668256 -388.94633 -388.94633 119.72771 86.269732 -28.227105 301.14051 -388.94633 0 668300 -388.94728 -388.94728 -4.9114004 -20.638109 2.7463477 3.15756 -388.94728 0 668400 -388.94734 -388.94734 -4.1910256 -3.5175282 -2.9797883 -6.0757601 -388.94734 0 668500 -388.94734 -388.94734 0.33328122 0.32380771 0.33746585 0.33857011 -388.94734 0 668600 -388.94734 -388.94734 -0.069637778 0.14979218 0.065236048 -0.42394157 -388.94734 0 668700 -388.94734 -388.94734 -0.028620662 -0.18506861 0.29189424 -0.19268761 -388.94734 0 668779 -388.94734 -388.94734 -0.0021379855 0.0088013468 -0.00077809372 -0.01443721 -388.94734 0 Loop time of 0.677137 on 1 procs for 523 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946330767 -388.94733853 -388.94733853 Force two-norm initial, final = 0.397714 4.32552e-05 Force max component initial, final = 0.364904 1.74949e-05 Final line search alpha, max atom move = 1 1.74949e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55467 | 0.55467 | 0.55467 | 0.0 | 81.91 Neigh | 0.054506 | 0.054506 | 0.054506 | 0.0 | 8.05 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 1.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.08 Other | | 0.05427 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 668779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668779 -388.93327 -388.93327 87.451272 93.997723 -24.972275 193.32837 -388.93327 0 668800 -388.93364 -388.93364 -14.696407 -0.13014531 -15.560866 -28.398211 -388.93364 0 668900 -388.93369 -388.93369 -1.0973324 -1.6331022 1.4101931 -3.0690882 -388.93369 0 669000 -388.93369 -388.93369 -0.23842203 0.63141903 -2.5286989 1.1820138 -388.93369 0 669100 -388.93369 -388.93369 0.87741973 0.63946725 1.7207716 0.27202037 -388.93369 0 669200 -388.93369 -388.93369 -0.29949662 -0.44938501 -0.20562513 -0.24347971 -388.93369 0 669300 -388.93369 -388.93369 0.027212156 0.016961669 0.049932298 0.014742501 -388.93369 0 669322 -388.93369 -388.93369 0.00104629 0.0072893092 -0.008215158 0.0040647187 -388.93369 0 Loop time of 0.482224 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 = -388.933271937 -388.933690834 -388.933690834 Force two-norm initial, final = 0.271695 1.78048e-05 Force max component initial, final = 0.234319 9.95889e-06 Final line search alpha, max atom move = 1 9.95889e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39558 | 0.39558 | 0.39558 | 0.0 | 82.03 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 4.62 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.13 Other | | 0.04774 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669322 -388.92946 -388.92946 34.550436 42.598613 -15.51836 76.571055 -388.92946 0 669400 -388.92952 -388.92952 0.52926237 0.38213271 1.2156074 -0.0099530208 -388.92952 0 669500 -388.92952 -388.92952 0.028944116 -0.12138932 0.07259885 0.13562282 -388.92952 0 669588 -388.92952 -388.92952 0.0096836287 0.01049102 -0.007908084 0.02646795 -388.92952 0 Loop time of 0.402736 on 1 procs for 266 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929460776 -388.929521583 -388.929521583 Force two-norm initial, final = 0.110852 3.85943e-05 Force max component initial, final = 0.0928217 3.20856e-05 Final line search alpha, max atom move = 1 3.20856e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30792 | 0.30792 | 0.30792 | 0.0 | 76.46 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 5.73 Comm | 0.0066378 | 0.0066378 | 0.0066378 | 0.0 | 1.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.07 Other | | 0.06477 | | | 16.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 669588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669588 -388.93249 -388.93249 -18.977042 -15.174624 -3.9989466 -37.757554 -388.93249 0 669600 -388.93251 -388.93251 -4.4443875 -0.33066803 6.1592847 -19.161779 -388.93251 0 669700 -388.93252 -388.93252 -0.67472321 -0.61236154 -0.9765475 -0.43526058 -388.93252 0 669800 -388.93252 -388.93252 -0.57329791 -0.41861399 -1.0512176 -0.25006219 -388.93252 0 669900 -388.93252 -388.93252 -0.34373774 -0.34564536 -0.74654032 0.060972471 -388.93252 0 670000 -388.93252 -388.93252 0.0028944385 0.001814115 0.0071580089 -0.00028880822 -388.93252 0 670100 -388.93252 -388.93252 0.0023742028 0.003250919 -0.0024381288 0.0063098183 -388.93252 0 670200 -388.93252 -388.93252 0.00035722166 0.00057542314 0.0002400108 0.00025623103 -388.93252 0 670300 -388.93252 -388.93252 -1.4165187e-06 -1.4866323e-06 -1.4647972e-06 -1.2981265e-06 -388.93252 0 670365 -388.93252 -388.93252 7.1317248e-07 9.4206706e-07 9.9419937e-07 2.0325101e-07 -388.93252 0 Loop time of 0.82266 on 1 procs for 777 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932494182 -388.932518259 -388.932518259 Force two-norm initial, final = 0.0527042 1.68092e-09 Force max component initial, final = 0.0457738 1.20523e-09 Final line search alpha, max atom move = 1 1.20523e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69127 | 0.69127 | 0.69127 | 0.0 | 84.03 Neigh | 0.0050137 | 0.0050137 | 0.0050137 | 0.0 | 0.61 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 3.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.09443 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 670365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670365 -388.94429 -388.94429 -73.625903 -65.204747 2.4898274 -158.16279 -388.94429 0 670400 -388.94459 -388.94459 0.64275988 5.5593831 0.48940978 -4.1205132 -388.94459 0 670500 -388.94461 -388.94461 -0.62745146 0.07395858 -0.91532976 -1.0409832 -388.94461 0 670600 -388.94461 -388.94461 -0.012763037 -0.052521594 -0.035447804 0.049680288 -388.94461 0 670700 -388.94461 -388.94461 0.010551133 0.011012494 0.0023357948 0.018305111 -388.94461 0 670800 -388.94461 -388.94461 -6.3960809e-09 -1.2940159e-05 -1.2818882e-05 2.5739854e-05 -388.94461 0 670900 -388.94461 -388.94461 -3.5185805e-09 2.1310511e-08 -1.6933382e-08 -1.4932871e-08 -388.94461 0 671000 -388.94461 -388.94461 1.9716719e-08 8.8682579e-09 4.9890139e-08 3.9175889e-10 -388.94461 0 671093 -388.94461 -388.94461 -4.2765142e-11 1.2641254e-09 2.2759479e-09 -3.6683687e-09 -388.94461 0 Loop time of 0.921811 on 1 procs for 728 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.944287996 -388.944614748 -388.944614748 Force two-norm initial, final = 0.216281 5.65308e-12 Force max component initial, final = 0.191735 4.44686e-12 Final line search alpha, max atom move = 1 4.44686e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74183 | 0.74183 | 0.74183 | 0.0 | 80.48 Neigh | 0.025839 | 0.025839 | 0.025839 | 0.0 | 2.80 Comm | 0.032222 | 0.032222 | 0.032222 | 0.0 | 3.50 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.121 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671093 -388.96859 -388.96859 -116.15831 -73.047982 1.7312643 -277.15821 -388.96859 0 671100 -388.96916 -388.96916 6.2467866 -7.2467879 -5.2405602 31.227708 -388.96916 0 671200 -388.96952 -388.96952 19.426563 27.244335 10.330233 20.705121 -388.96952 0 671300 -388.96953 -388.96953 -0.6359912 -2.4717508 0.26480108 0.29897614 -388.96953 0 671400 -388.96953 -388.96953 -0.043959642 -0.088065278 0.025918927 -0.069732575 -388.96953 0 671500 -388.96953 -388.96953 -0.0019657739 -0.00797438 0.001525189 0.00055186942 -388.96953 0 671600 -388.96953 -388.96953 5.3826774e-05 7.0594077e-05 -1.2256457e-05 0.0001031427 -388.96953 0 671700 -388.96953 -388.96953 1.5784614e-05 1.3178887e-05 1.6596485e-05 1.7578469e-05 -388.96953 0 671800 -388.96953 -388.96953 -1.1735239e-07 -2.7172144e-07 4.5534866e-08 -1.2587058e-07 -388.96953 0 671870 -388.96953 -388.96953 -3.1077849e-09 1.9675688e-09 5.5647282e-09 -1.6855652e-08 -388.96953 0 Loop time of 0.995366 on 1 procs for 777 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968590644 -388.969525689 -388.969525689 Force two-norm initial, final = 0.362262 2.81242e-11 Force max component initial, final = 0.335937 2.04295e-11 Final line search alpha, max atom move = 1 2.04295e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75279 | 0.75279 | 0.75279 | 0.0 | 75.63 Neigh | 0.06561 | 0.06561 | 0.06561 | 0.0 | 6.59 Comm | 0.068899 | 0.068899 | 0.068899 | 0.0 | 6.92 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.08 Other | | 0.107 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 671870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671870 -389.00681 -389.00681 -135.17384 -29.266153 -4.4121351 -371.84322 -389.00681 0 671900 -389.00827 -389.00827 4.1800854 -11.048179 27.774895 -4.18646 -389.00827 0 672000 -389.00844 -389.00844 3.4041612 -2.5314797 10.443042 2.3009216 -389.00844 0 672100 -389.00844 -389.00844 0.48322929 0.69961095 0.086963436 0.66311347 -389.00844 0 672200 -389.00845 -389.00845 0.11601499 0.15773973 0.39688562 -0.20658037 -389.00845 0 672300 -389.00845 -389.00845 0.065529515 0.11794374 -0.10402642 0.18267123 -389.00845 0 672400 -389.00845 -389.00845 0.0031838476 0.0046376373 0.0010277662 0.0038861393 -389.00845 0 672500 -389.00845 -389.00845 7.4623327e-08 3.0701622e-06 1.2524569e-07 -2.9715379e-06 -389.00845 0 672600 -389.00845 -389.00845 -2.5575128e-07 -1.7075852e-06 1.1266567e-06 -1.8632538e-07 -389.00845 0 672695 -389.00845 -389.00845 -6.4068792e-09 3.3595127e-09 -7.537611e-09 -1.5042539e-08 -389.00845 0 Loop time of 0.834994 on 1 procs for 825 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006808036 -389.00844513 -389.00844513 Force two-norm initial, final = 0.472875 2.21143e-11 Force max component initial, final = 0.450593 1.82278e-11 Final line search alpha, max atom move = 1 1.82278e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69788 | 0.69788 | 0.69788 | 0.0 | 83.58 Neigh | 0.035858 | 0.035858 | 0.035858 | 0.0 | 4.29 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 2.75 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.11 Other | | 0.07719 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 672695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672695 -389.05682 -389.05682 -128.95781 51.02997 -6.6460535 -431.25736 -389.05682 0 672700 -389.05824 -389.05824 -102.04341 1.1265168 -2.4148853 -304.84185 -389.05824 0 672800 -389.05906 -389.05906 5.9794869 5.8589421 2.6977651 9.3817535 -389.05906 0 672900 -389.05908 -389.05908 -0.23516181 -1.2243404 0.69707555 -0.17822055 -389.05908 0 673000 -389.05908 -389.05908 1.0326595 0.050089825 0.54380844 2.5040801 -389.05908 0 673100 -389.05908 -389.05908 -0.022434615 -0.059920324 -0.0043288355 -0.0030546871 -389.05908 0 673200 -389.05908 -389.05908 -0.071231052 -0.019901433 -0.092206041 -0.10158568 -389.05908 0 673300 -389.05908 -389.05908 0.015951416 0.012616345 0.045325863 -0.010087959 -389.05908 0 673400 -389.05908 -389.05908 -0.00083436878 -0.0010279142 -0.00082112591 -0.00065406627 -389.05908 0 673500 -389.05908 -389.05908 1.3521227e-05 1.3769024e-05 1.4393795e-05 1.2400862e-05 -389.05908 0 673552 -389.05908 -389.05908 1.2526905e-08 6.7637906e-07 5.4944755e-07 -1.1882459e-06 -389.05908 0 Loop time of 1.07562 on 1 procs for 857 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056821474 -389.059076314 -389.059076314 Force two-norm initial, final = 0.552601 2.03343e-09 Force max component initial, final = 0.522441 1.4395e-09 Final line search alpha, max atom move = 1 1.4395e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8704 | 0.8704 | 0.8704 | 0.0 | 80.92 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 2.74 Comm | 0.050119 | 0.050119 | 0.050119 | 0.0 | 4.66 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.016496 | 0.016496 | 0.016496 | 0.0 | 1.53 Other | | 0.1089 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 673552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673552 -389.11465 -389.11465 -121.77612 122.94863 -5.1965611 -483.08044 -389.11465 0 673600 -389.11742 -389.11742 29.802475 56.735494 27.005696 5.6662349 -389.11742 0 673700 -389.11756 -389.11756 -2.2797766 -4.1693656 -0.7776098 -1.8923544 -389.11756 0 673800 -389.11757 -389.11757 0.11314202 0.43473659 0.065250002 -0.16056052 -389.11757 0 673900 -389.11757 -389.11757 0.61037271 0.4744877 0.95838215 0.39824827 -389.11757 0 673958 -389.11757 -389.11757 -0.0010140284 -0.0059586984 -0.013189454 0.016106067 -389.11757 0 Loop time of 0.762838 on 1 procs for 406 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114646401 -389.117566327 -389.117566327 Force two-norm initial, final = 0.634777 4.94887e-05 Force max component initial, final = 0.585059 1.9507e-05 Final line search alpha, max atom move = 1 1.9507e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58888 | 0.58888 | 0.58888 | 0.0 | 77.20 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 6.06 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 2.40 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.06 Other | | 0.1089 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 105 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 : 673958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673958 -389.17722 -389.17722 -155.02986 127.19759 -13.507674 -578.7795 -389.17722 0 674000 -389.18099 -389.18099 -18.60527 -54.5704 -0.23258481 -1.0128246 -389.18099 0 674100 -389.18128 -389.18128 -18.519402 -0.57452257 -24.236572 -30.747112 -389.18128 0 674200 -389.18129 -389.18129 0.018905945 0.12607098 0.10631081 -0.17566395 -389.18129 0 674300 -389.1813 -389.1813 -0.043161961 -0.058817106 -0.072312517 0.0016437392 -389.1813 0 674400 -389.1813 -389.1813 -0.00099064505 -0.0013316431 -0.0027829287 0.0011426366 -389.1813 0 674500 -389.1813 -389.1813 -4.7516819e-05 -3.8720537e-05 -5.8382203e-05 -4.5447719e-05 -389.1813 0 674600 -389.1813 -389.1813 -5.6260459e-07 7.6256663e-07 -6.080534e-07 -1.842327e-06 -389.1813 0 674700 -389.1813 -389.1813 8.001669e-09 5.5783521e-08 -2.1012811e-08 -1.0765703e-08 -389.1813 0 674800 -389.1813 -389.1813 2.199168e-09 6.2718742e-09 9.2811028e-09 -8.9554732e-09 -389.1813 0 674828 -389.1813 -389.1813 4.0141059e-09 2.0506289e-09 -2.5510451e-09 1.2542734e-08 -389.1813 0 Loop time of 0.807899 on 1 procs for 870 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177221141 -389.18129515 -389.18129515 Force two-norm initial, final = 0.752842 1.60424e-11 Force max component initial, final = 0.700771 1.51872e-11 Final line search alpha, max atom move = 1 1.51872e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66326 | 0.66326 | 0.66326 | 0.0 | 82.10 Neigh | 0.036399 | 0.036399 | 0.036399 | 0.0 | 4.51 Comm | 0.047529 | 0.047529 | 0.047529 | 0.0 | 5.88 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.10 Other | | 0.05974 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 674828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674828 -389.24532 -389.24532 -248.35942 49.003608 -38.014551 -756.06732 -389.24532 0 674900 -389.25144 -389.25144 -35.408048 7.2828807 -113.19289 -0.31413506 -389.25144 0 675000 -389.25166 -389.25166 -1.1074496 -1.1120453 -0.5145176 -1.6957858 -389.25166 0 675100 -389.25166 -389.25166 -0.084070549 0.055024538 -0.17191716 -0.13531902 -389.25166 0 675200 -389.25166 -389.25166 0.027545454 -0.41462833 0.40877833 0.088486356 -389.25166 0 675300 -389.25166 -389.25166 0.00012693509 -0.0018908992 -0.0094826364 0.011754341 -389.25166 0 675370 -389.25166 -389.25166 0.0016176769 0.0029971097 0.0019157282 -5.9807201e-05 -389.25166 0 Loop time of 0.649458 on 1 procs for 542 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245322771 -389.251662464 -389.251662464 Force two-norm initial, final = 0.95658 6.04837e-06 Force max component initial, final = 0.915122 3.62553e-06 Final line search alpha, max atom move = 1 3.62553e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52838 | 0.52838 | 0.52838 | 0.0 | 81.36 Neigh | 0.055226 | 0.055226 | 0.055226 | 0.0 | 8.50 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.05076 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 102 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 : 675370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675370 -389.32375 -389.32375 -347.89236 -24.432466 -50.39476 -968.84986 -389.32375 0 675400 -389.33214 -389.33214 -40.340182 69.183752 -139.72866 -50.475641 -389.33214 0 675500 -389.33322 -389.33322 -7.7374701 -7.7253741 -8.2068992 -7.280137 -389.33322 0 675600 -389.33325 -389.33325 2.9594696 6.5693908 -3.629139 5.9381569 -389.33325 0 675700 -389.33325 -389.33325 1.1232243 -0.931809 2.9627585 1.3387234 -389.33325 0 675800 -389.33325 -389.33325 -0.06488119 -0.1045584 -0.12922674 0.039141566 -389.33325 0 675900 -389.33325 -389.33325 0.29088077 0.24310575 0.37018989 0.25934667 -389.33325 0 676000 -389.33325 -389.33325 -0.029902808 -0.054166048 0.08506263 -0.120605 -389.33325 0 676100 -389.33325 -389.33325 0.0027222954 0.0037090487 0.0019359288 0.0025219087 -389.33325 0 676200 -389.33325 -389.33325 4.0655559e-05 0.00013335141 2.2014467e-05 -3.33992e-05 -389.33325 0 676300 -389.33325 -389.33325 3.7114831e-07 1.1846445e-06 -1.2230072e-06 1.1518076e-06 -389.33325 0 676393 -389.33325 -389.33325 -3.8212594e-09 -1.6268176e-08 -5.2379393e-09 1.0042337e-08 -389.33325 0 Loop time of 1.078 on 1 procs for 1023 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323747004 -389.333249452 -389.333249452 Force two-norm initial, final = 1.21446 4.46892e-11 Force max component initial, final = 1.17208 1.96659e-11 Final line search alpha, max atom move = 1 1.96659e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88936 | 0.88936 | 0.88936 | 0.0 | 82.50 Neigh | 0.050368 | 0.050368 | 0.050368 | 0.0 | 4.67 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 2.40 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.09 Other | | 0.1112 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676393 -389.41615 -389.41615 -392.09349 -35.721024 -34.233466 -1106.326 -389.41615 0 676400 -389.42305 -389.42305 -60.228821 -457.05203 -48.558844 324.92441 -389.42305 0 676500 -389.42766 -389.42766 -80.444801 -40.665011 -198.76545 -1.9039382 -389.42766 0 676600 -389.42773 -389.42773 -0.81282503 -1.5535271 0.62574728 -1.5106953 -389.42773 0 676700 -389.42774 -389.42774 -0.25020973 1.051865 -0.16924369 -1.6332505 -389.42774 0 676800 -389.42774 -389.42774 0.06518254 0.14853133 0.041497603 0.0055186871 -389.42774 0 676900 -389.42774 -389.42774 0.054215136 -0.045244847 0.10868253 0.099207728 -389.42774 0 676969 -389.42774 -389.42774 -0.069195306 -0.014623689 -0.090682942 -0.10227929 -389.42774 0 Loop time of 0.837753 on 1 procs for 576 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416148772 -389.427736854 -389.427736854 Force two-norm initial, final = 1.38152 0.000169474 Force max component initial, final = 1.33746 0.000123651 Final line search alpha, max atom move = 1 0.000123651 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68631 | 0.68631 | 0.68631 | 0.0 | 81.92 Neigh | 0.050024 | 0.050024 | 0.050024 | 0.0 | 5.97 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 1.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.08488 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 676969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676969 -389.51867 -389.51867 -396.91854 -49.771534 -17.091355 -1123.8927 -389.51867 0 677000 -389.52878 -389.52878 -24.445164 64.558718 -85.14873 -52.745481 -389.52878 0 677100 -389.53014 -389.53014 -8.559473 -11.812356 -11.791432 -2.0746309 -389.53014 0 677200 -389.53019 -389.53019 -2.2699185 -2.7008589 -5.61315 1.5042533 -389.53019 0 677300 -389.53019 -389.53019 -0.85191997 0.042946173 0.59319397 -3.1919 -389.53019 0 677400 -389.53019 -389.53019 -0.080430336 -0.099135091 -0.17077879 0.02862287 -389.53019 0 677500 -389.53019 -389.53019 -0.032640042 -0.10144464 0.054956591 -0.051432076 -389.53019 0 677600 -389.53019 -389.53019 -0.014971571 -0.011308985 -0.034802833 0.0011971054 -389.53019 0 677700 -389.53019 -389.53019 0.006092339 0.0069283504 0.0049458674 0.0064027992 -389.53019 0 677800 -389.53019 -389.53019 0.00012393306 -4.55196e-05 -2.1700472e-05 0.00043901926 -389.53019 0 677895 -389.53019 -389.53019 3.1201147e-07 4.0851248e-07 2.3560853e-07 2.9191339e-07 -389.53019 0 Loop time of 1.62161 on 1 procs for 926 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518672524 -389.530194469 -389.530194469 Force two-norm initial, final = 1.4041 8.01287e-10 Force max component initial, final = 1.35768 4.931e-10 Final line search alpha, max atom move = 1 4.931e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 82.29 Neigh | 0.090901 | 0.090901 | 0.090901 | 0.0 | 5.61 Comm | 0.039683 | 0.039683 | 0.039683 | 0.0 | 2.45 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1555 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 132 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 : 677895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677895 -389.62165 -389.62165 -384.06833 -109.29343 -6.3592245 -1036.5523 -389.62165 0 677900 -389.6277 -389.6277 146.82085 199.45345 263.69854 -22.689425 -389.6277 0 678000 -389.63126 -389.63126 5.308953 1.7912327 7.7029291 6.4326971 -389.63126 0 678100 -389.63128 -389.63128 -1.0771197 -0.7021191 -2.1992544 -0.3299855 -389.63128 0 678200 -389.63128 -389.63128 -0.23478861 -1.4480105 0.037885566 0.70575911 -389.63128 0 678300 -389.63128 -389.63128 0.50451878 0.59791874 0.75219997 0.16343763 -389.63128 0 678400 -389.63128 -389.63128 0.26659637 0.28485975 0.094377182 0.42055218 -389.63128 0 678500 -389.63128 -389.63128 0.23567835 0.44365743 0.10819766 0.15517996 -389.63128 0 678600 -389.63128 -389.63128 -0.099462796 -0.11134556 -0.083417113 -0.10362572 -389.63128 0 678700 -389.63128 -389.63128 -0.028399385 -0.018440211 -0.044491251 -0.022266694 -389.63128 0 678798 -389.63128 -389.63128 -0.00016059851 -0.00020563756 -0.00014514981 -0.00013100816 -389.63128 0 Loop time of 0.89585 on 1 procs for 903 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.621649667 -389.631280577 -389.631280577 Force two-norm initial, final = 1.30317 3.84139e-07 Force max component initial, final = 1.2513 2.48077e-07 Final line search alpha, max atom move = 1 2.48077e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71296 | 0.71296 | 0.71296 | 0.0 | 79.58 Neigh | 0.06629 | 0.06629 | 0.06629 | 0.0 | 7.40 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 4.14 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.07849 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 678798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678798 -389.71246 -389.71246 -333.58367 -174.30225 27.643181 -854.09193 -389.71246 0 678800 -389.71277 -389.71277 -111.69604 -167.46327 -215.51478 47.889922 -389.71277 0 678900 -389.71878 -389.71878 -48.828131 -36.522479 -43.286636 -66.675279 -389.71878 0 679000 -389.71888 -389.71888 -1.4018726 -1.9373211 -1.3641102 -0.90418644 -389.71888 0 679100 -389.71888 -389.71888 -0.13229005 0.49000112 -0.65242329 -0.23444798 -389.71888 0 679200 -389.71888 -389.71888 -0.21958811 -0.2718601 -0.23661613 -0.15028811 -389.71888 0 679300 -389.71888 -389.71888 -0.083441807 -0.22703049 0.071792052 -0.095086978 -389.71888 0 679400 -389.71888 -389.71888 -0.042416506 -0.011329261 -0.064373271 -0.051546986 -389.71888 0 679500 -389.71888 -389.71888 -0.03999592 -0.035473424 -0.048582781 -0.035931556 -389.71888 0 679600 -389.71888 -389.71888 0.00015265933 0.00011511204 0.00014602203 0.00019684392 -389.71888 0 679643 -389.71888 -389.71888 -7.9472809e-06 -0.00010043385 -4.5041802e-05 0.00012163381 -389.71888 0 Loop time of 0.675955 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 = -389.712463363 -389.718883776 -389.718883776 Force two-norm initial, final = 1.09142 1.99227e-07 Force max component initial, final = 1.03043 1.4675e-07 Final line search alpha, max atom move = 1 1.4675e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55559 | 0.55559 | 0.55559 | 0.0 | 82.19 Neigh | 0.035503 | 0.035503 | 0.035503 | 0.0 | 5.25 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 3.14 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.12 Other | | 0.06264 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679643 -389.77754 -389.77754 -246.55522 -227.51778 87.991903 -600.13979 -389.77754 0 679700 -389.78044 -389.78044 -7.4280315 -0.27332646 7.7006793 -29.711447 -389.78044 0 679800 -389.78056 -389.78056 0.93956371 0.62188896 1.8238338 0.37296835 -389.78056 0 679900 -389.78056 -389.78056 0.059947418 0.23221736 1.7027364 -1.7551115 -389.78056 0 680000 -389.78056 -389.78056 0.015367678 -0.035482568 -0.047676 0.1292616 -389.78056 0 680100 -389.78056 -389.78056 0.030612971 0.15457924 0.017962715 -0.080703043 -389.78056 0 680200 -389.78056 -389.78056 0.014720652 0.019209521 0.00848652 0.016465915 -389.78056 0 680300 -389.78056 -389.78056 0.00023374932 -0.00017494795 0.0014720416 -0.00059584569 -389.78056 0 680400 -389.78056 -389.78056 -3.0609454e-05 4.8301608e-06 -1.1871994e-05 -8.4786528e-05 -389.78056 0 680500 -389.78056 -389.78056 3.8495636e-07 6.1986488e-07 1.7621995e-07 3.5878425e-07 -389.78056 0 680600 -389.78056 -389.78056 4.7357594e-09 -1.0531886e-08 1.5761311e-09 2.3163033e-08 -389.78056 0 680616 -389.78056 -389.78056 5.521244e-09 -4.4966895e-09 2.774081e-09 1.828634e-08 -389.78056 0 Loop time of 1.06361 on 1 procs for 973 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.777537918 -389.780564192 -389.780564192 Force two-norm initial, final = 0.807453 2.8292e-11 Force max component initial, final = 0.723714 2.20519e-11 Final line search alpha, max atom move = 1 2.20519e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8513 | 0.8513 | 0.8513 | 0.0 | 80.04 Neigh | 0.062346 | 0.062346 | 0.062346 | 0.0 | 5.86 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 3.55 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.09 Other | | 0.1111 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 182 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680616 -389.80733 -389.80733 -145.99422 -274.92602 149.339 -312.39564 -389.80733 0 680700 -389.80805 -389.80805 -8.6615648 -41.246564 -5.87871 21.140579 -389.80805 0 680800 -389.80806 -389.80806 -0.60835592 0.98219554 -0.49879856 -2.3084647 -389.80806 0 680900 -389.80806 -389.80806 -0.67590112 -0.22744507 0.51825413 -2.3185124 -389.80806 0 681000 -389.80806 -389.80806 -0.45400061 -0.75080052 -0.65816288 0.046961565 -389.80806 0 681100 -389.80806 -389.80806 -0.00011468863 0.00064334034 -0.0021581033 0.0011706971 -389.80806 0 681200 -389.80806 -389.80806 -0.00011052844 -0.00015405073 5.0851641e-05 -0.00022838621 -389.80806 0 681280 -389.80806 -389.80806 -1.3171925e-06 -2.2437744e-06 -9.4812749e-06 7.7734718e-06 -389.80806 0 Loop time of 0.822514 on 1 procs for 664 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.807334497 -389.808059034 -389.808059034 Force two-norm initial, final = 0.541531 1.52235e-08 Force max component initial, final = 0.376606 1.14266e-08 Final line search alpha, max atom move = 1 1.14266e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67282 | 0.67282 | 0.67282 | 0.0 | 81.80 Neigh | 0.04369 | 0.04369 | 0.04369 | 0.0 | 5.31 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 2.00 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.08883 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 681280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681280 -389.80031 -389.80031 -42.372666 -303.87616 194.86346 -18.105297 -389.80031 0 681300 -389.80038 -389.80038 -5.2111999 -3.7351874 -5.0206203 -6.877792 -389.80038 0 681400 -389.80038 -389.80038 0.057404903 -0.064328408 0.11397821 0.12256491 -389.80038 0 681500 -389.80038 -389.80038 8.0466293e-05 0.00069183215 -0.0034797063 0.003029273 -389.80038 0 681600 -389.80038 -389.80038 7.2459926e-08 3.1491317e-07 6.8843475e-06 -6.9818809e-06 -389.80038 0 681700 -389.80038 -389.80038 -5.5772593e-09 4.1620189e-08 -9.961263e-08 4.1260664e-08 -389.80038 0 681800 -389.80038 -389.80038 2.9310939e-09 -8.6857778e-09 3.8777767e-09 1.3601283e-08 -389.80038 0 681807 -389.80038 -389.80038 -1.7519214e-08 -1.3208626e-08 -2.6474526e-09 -3.6701565e-08 -389.80038 0 Loop time of 0.681118 on 1 procs for 527 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.800310836 -389.800380114 -389.800380114 Force two-norm initial, final = 0.436028 4.73076e-11 Force max component initial, final = 0.366274 4.4236e-11 Final line search alpha, max atom move = 1 4.4236e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60018 | 0.60018 | 0.60018 | 0.0 | 88.12 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 2.58 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.06196 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 681807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681807 -389.76302 -389.76302 61.642388 -294.07312 220.5466 258.45368 -389.76302 0 681900 -389.7638 -389.7638 -6.5691652 -6.1681308 -16.108787 2.5694225 -389.7638 0 682000 -389.76381 -389.76381 0.24986596 0.56013882 -0.28080473 0.47026379 -389.76381 0 682100 -389.76381 -389.76381 0.41449499 0.95981763 -0.38422478 0.66789213 -389.76381 0 682200 -389.76381 -389.76381 0.060847515 0.08281031 0.0039648166 0.095767418 -389.76381 0 682300 -389.76381 -389.76381 0.0019561149 0.0025926882 -0.0038934297 0.0071690864 -389.76381 0 682400 -389.76381 -389.76381 0.00025179548 -4.1968268e-05 0.00074219038 5.5164337e-05 -389.76381 0 682500 -389.76381 -389.76381 1.3333614e-07 5.9216457e-08 5.7200479e-07 -2.3121282e-07 -389.76381 0 682600 -389.76381 -389.76381 -8.7284522e-09 2.282389e-08 -5.2651724e-08 3.6424773e-09 -389.76381 0 682614 -389.76381 -389.76381 -7.071555e-10 5.7075815e-09 -2.0315422e-08 1.2486374e-08 -389.76381 0 Loop time of 0.939311 on 1 procs for 807 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.763023646 -389.763809597 -389.763809597 Force two-norm initial, final = 0.55321 4.57408e-11 Force max component initial, final = 0.354443 2.44841e-11 Final line search alpha, max atom move = 1 2.44841e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7382 | 0.7382 | 0.7382 | 0.0 | 78.59 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.55 Comm | 0.068835 | 0.068835 | 0.068835 | 0.0 | 7.33 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.1072 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 60 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 : 682614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682614 -389.70727 -389.70727 155.66177 -239.55649 227.29603 479.24578 -389.70727 0 682700 -389.70931 -389.70931 1.6374375 3.2779101 1.1403334 0.49406893 -389.70931 0 682800 -389.70933 -389.70933 -1.9855727 -2.5612438 -0.10971076 -3.2857636 -389.70933 0 682900 -389.70933 -389.70933 0.073382013 0.11046067 0.13034517 -0.020659795 -389.70933 0 683000 -389.70933 -389.70933 -0.0081825499 -0.079999954 -0.0018844701 0.057336775 -389.70933 0 683100 -389.70933 -389.70933 -0.00012701728 -0.0015039567 -0.0011259828 0.0022488877 -389.70933 0 683162 -389.70933 -389.70933 0.00055279804 0.0050001541 -0.0019605831 -0.0013811769 -389.70933 0 Loop time of 0.982266 on 1 procs for 548 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.707273146 -389.709328103 -389.709328103 Force two-norm initial, final = 0.724162 6.7131e-06 Force max component initial, final = 0.57768 6.02951e-06 Final line search alpha, max atom move = 1 6.02951e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84863 | 0.84863 | 0.84863 | 0.0 | 86.39 Neigh | 0.046645 | 0.046645 | 0.046645 | 0.0 | 4.75 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 2.84 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.05834 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 683162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683162 -389.64593 -389.64593 224.44523 -151.45933 218.54526 606.24976 -389.64593 0 683200 -389.64867 -389.64867 -1.1022282 -13.320318 -23.931532 33.945165 -389.64867 0 683300 -389.64891 -389.64891 -4.7690834 -6.0946714 -3.0734495 -5.1391295 -389.64891 0 683400 -389.64892 -389.64892 0.051837235 -0.40677049 0.26081105 0.30147114 -389.64892 0 683500 -389.64892 -389.64892 0.29732907 0.25372376 0.48957621 0.14868725 -389.64892 0 683600 -389.64892 -389.64892 0.0002053156 -0.00021764751 -0.00040521089 0.0012388052 -389.64892 0 683700 -389.64892 -389.64892 -2.1336474e-06 1.9952271e-06 -8.2293268e-07 -7.5732367e-06 -389.64892 0 683771 -389.64892 -389.64892 2.34344e-08 2.5659482e-08 2.7638156e-08 1.7005562e-08 -389.64892 0 Loop time of 0.69197 on 1 procs for 609 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.645931305 -389.648915237 -389.648915237 Force two-norm initial, final = 0.825834 6.94622e-11 Force max component initial, final = 0.730922 3.3329e-11 Final line search alpha, max atom move = 1 3.3329e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55214 | 0.55214 | 0.55214 | 0.0 | 79.79 Neigh | 0.074821 | 0.074821 | 0.074821 | 0.0 | 10.81 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.38 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.04779 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 80 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 : 683771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683771 -389.58943 -389.58943 260.63114 -48.152233 199.07659 630.96906 -389.58943 0 683800 -389.59222 -389.59222 5.09804 14.290927 -5.0748548 6.078048 -389.59222 0 683900 -389.59257 -389.59257 6.367914 8.7446522 6.0681045 4.2909854 -389.59257 0 684000 -389.59257 -389.59257 0.014504843 1.2421783 -2.0144973 0.81583354 -389.59257 0 684100 -389.59257 -389.59257 0.99535134 1.7059592 1.3243565 -0.04426167 -389.59257 0 684200 -389.59257 -389.59257 0.053066424 -0.15523921 0.11544719 0.19899129 -389.59257 0 684300 -389.59257 -389.59257 0.0010836006 0.0011763675 0.00022593747 0.0018484968 -389.59257 0 684362 -389.59257 -389.59257 0.00031037182 0.0011565668 -0.000719188 0.0004937366 -389.59257 0 Loop time of 0.751033 on 1 procs for 591 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.589426491 -389.59257399 -389.59257399 Force two-norm initial, final = 0.828179 1.79936e-06 Force max component initial, final = 0.760956 1.39537e-06 Final line search alpha, max atom move = 1 1.39537e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62031 | 0.62031 | 0.62031 | 0.0 | 82.59 Neigh | 0.035015 | 0.035015 | 0.035015 | 0.0 | 4.66 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 4.42 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06176 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 684362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684362 -389.54465 -389.54465 270.0106 48.154255 169.76158 592.11597 -389.54465 0 684400 -389.54725 -389.54725 -5.4458068 -6.3979192 -2.0981387 -7.8413626 -389.54725 0 684500 -389.54738 -389.54738 4.0805405 5.8856426 0.15849597 6.197483 -389.54738 0 684600 -389.54739 -389.54739 -0.56536303 0.30767382 -0.70883257 -1.2949303 -389.54739 0 684700 -389.54739 -389.54739 0.85519696 0.90044926 0.77639437 0.88874724 -389.54739 0 684800 -389.54739 -389.54739 -0.064467559 -0.084645541 -0.055478044 -0.053279092 -389.54739 0 684900 -389.54739 -389.54739 -0.023866685 -0.0007110726 -0.017113589 -0.053775395 -389.54739 0 684915 -389.54739 -389.54739 0.018805358 0.018624052 0.024070696 0.013721325 -389.54739 0 Loop time of 0.67654 on 1 procs for 553 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544654432 -389.547387515 -389.547387515 Force two-norm initial, final = 0.770237 5.41567e-05 Force max component initial, final = 0.714354 2.90504e-05 Final line search alpha, max atom move = 1 2.90504e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.542 | 0.542 | 0.542 | 0.0 | 80.11 Neigh | 0.052035 | 0.052035 | 0.052035 | 0.0 | 7.69 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 2.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.08 Other | | 0.06805 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 684915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684915 -389.51484 -389.51484 236.45305 79.778563 127.34196 502.23861 -389.51484 0 685000 -389.51672 -389.51672 -1.9272564 -1.9263642 0.72910526 -4.5845102 -389.51672 0 685100 -389.51675 -389.51675 -0.0099497073 -0.086425592 0.051890183 0.0046862868 -389.51675 0 685200 -389.51675 -389.51675 -0.12665033 -0.062418466 -0.027894044 -0.28963848 -389.51675 0 685300 -389.51675 -389.51675 -0.037363728 -0.025802895 -0.15317851 0.066890224 -389.51675 0 685400 -389.51675 -389.51675 -0.035227024 0.0067045074 -0.027823289 -0.084562292 -389.51675 0 685500 -389.51675 -389.51675 0.16794881 0.082267022 0.26489074 0.15668868 -389.51675 0 685600 -389.51675 -389.51675 -0.0066225823 -0.10222296 0.0027669223 0.079588291 -389.51675 0 685700 -389.51675 -389.51675 0.0020720219 0.007901724 -0.017632706 0.015947047 -389.51675 0 685800 -389.51675 -389.51675 -7.6079182e-06 1.5294554e-05 -3.2385099e-05 -5.7332098e-06 -389.51675 0 685875 -389.51675 -389.51675 -1.8266642e-08 3.5009414e-06 1.7255882e-05 -2.0811624e-05 -389.51675 0 Loop time of 1.34732 on 1 procs for 960 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514843004 -389.516750452 -389.516750452 Force two-norm initial, final = 0.651591 3.34259e-08 Force max component initial, final = 0.606149 2.51188e-08 Final line search alpha, max atom move = 1 2.51188e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 81.50 Neigh | 0.057532 | 0.057532 | 0.057532 | 0.0 | 4.27 Comm | 0.036787 | 0.036787 | 0.036787 | 0.0 | 2.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.08 Other | | 0.1537 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685875 -389.49856 -389.49856 172.71062 55.102136 79.787828 383.24189 -389.49856 0 685900 -389.49946 -389.49946 -18.496136 -73.394413 -33.438067 51.344072 -389.49946 0 686000 -389.49958 -389.49958 0.33712206 -0.6470967 4.3546495 -2.6961866 -389.49958 0 686100 -389.49958 -389.49958 0.049033039 -0.13474697 -0.16369953 0.44554562 -389.49958 0 686200 -389.49958 -389.49958 0.11711307 -0.31384823 0.0047632076 0.66042424 -389.49958 0 686300 -389.49958 -389.49958 -0.060679141 -0.025583728 -0.096744564 -0.05970913 -389.49958 0 686400 -389.49958 -389.49958 -0.039132775 -0.040004234 -0.054841035 -0.022553054 -389.49958 0 686500 -389.49958 -389.49958 0.0051787847 -0.028940234 -0.03142015 0.075896738 -389.49958 0 686600 -389.49958 -389.49958 0.0069396797 0.010366614 0.0098800933 0.000572332 -389.49958 0 686700 -389.49958 -389.49958 0.00044604956 0.0032562555 -0.0009616201 -0.00095648672 -389.49958 0 686800 -389.49958 -389.49958 5.0044694e-06 1.3597222e-06 2.7593614e-06 1.0894325e-05 -389.49958 0 686900 -389.49958 -389.49958 -9.888355e-09 -6.8204117e-07 4.1308278e-07 2.3929332e-07 -389.49958 0 687000 -389.49958 -389.49958 -7.9456621e-10 -3.1939948e-08 1.9042204e-08 1.0514046e-08 -389.49958 0 687069 -389.49958 -389.49958 1.1414881e-09 2.3031767e-09 6.0744651e-10 5.1384093e-10 -389.49958 0 Loop time of 1.84052 on 1 procs for 1194 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498555685 -389.499584921 -389.499584921 Force two-norm initial, final = 0.489258 3.56214e-12 Force max component initial, final = 0.462687 2.78121e-12 Final line search alpha, max atom move = 1 2.78121e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 83.00 Neigh | 0.031074 | 0.031074 | 0.031074 | 0.0 | 1.69 Comm | 0.032018 | 0.032018 | 0.032018 | 0.0 | 1.74 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.08 Other | | 0.248 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 687069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687069 -389.49159 -389.49159 109.40827 23.477582 42.276329 262.4709 -389.49159 0 687100 -389.49193 -389.49193 -5.4502107 -0.3808008 -5.7292173 -10.240614 -389.49193 0 687200 -389.49199 -389.49199 1.0728243 0.85301865 1.535008 0.83044633 -389.49199 0 687300 -389.49199 -389.49199 -0.53872675 -0.27505862 -0.78465636 -0.55646528 -389.49199 0 687400 -389.49199 -389.49199 -0.080494211 0.23141224 -0.55009011 0.077195246 -389.49199 0 687500 -389.49199 -389.49199 0.044512165 0.03669108 0.057595753 0.039249662 -389.49199 0 687600 -389.49199 -389.49199 -2.1983999e-05 0.00010792103 -6.764435e-05 -0.00010622868 -389.49199 0 687651 -389.49199 -389.49199 -3.1216834e-06 -4.6989703e-05 1.6929545e-05 2.0695109e-05 -389.49199 0 Loop time of 0.959496 on 1 procs for 582 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491587511 -389.491993779 -389.491993779 Force two-norm initial, final = 0.327791 7.0806e-08 Force max component initial, final = 0.31696 5.67533e-08 Final line search alpha, max atom move = 1 5.67533e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76913 | 0.76913 | 0.76913 | 0.0 | 80.16 Neigh | 0.04741 | 0.04741 | 0.04741 | 0.0 | 4.94 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 1.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.1272 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 687651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687651 -389.49018 -389.49018 63.467802 19.331218 17.742818 153.32937 -389.49018 0 687700 -389.49027 -389.49027 -3.0028631 -1.421304 -5.4895722 -2.0977132 -389.49027 0 687800 -389.49028 -389.49028 -0.94072005 1.4089148 -2.3807803 -1.8502946 -389.49028 0 687900 -389.49028 -389.49028 -1.5235205 0.28508526 -1.3211298 -3.5345169 -389.49028 0 688000 -389.49028 -389.49028 0.3868159 0.51345736 0.64681936 0.00017097902 -389.49028 0 688100 -389.49028 -389.49028 -0.0061250593 -0.020084241 0.032664062 -0.030954998 -389.49028 0 688200 -389.49028 -389.49028 -0.0046556615 0.0028544155 -0.0076283491 -0.0091930509 -389.49028 0 688274 -389.49028 -389.49028 0.00037907217 0.00039608172 0.0012132874 -0.0004721526 -389.49028 0 Loop time of 1.0567 on 1 procs for 623 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490183322 -389.490278019 -389.490278019 Force two-norm initial, final = 0.18892 2.67062e-06 Force max component initial, final = 0.18519 1.46555e-06 Final line search alpha, max atom move = 1 1.46555e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84429 | 0.84429 | 0.84429 | 0.0 | 79.90 Neigh | 0.018826 | 0.018826 | 0.018826 | 0.0 | 1.78 Comm | 0.05728 | 0.05728 | 0.05728 | 0.0 | 5.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.07 Other | | 0.1355 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 688274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688274 -389.49393 -389.49393 24.619789 26.738806 -3.925926 51.046487 -389.49393 0 688300 -389.49397 -389.49397 0.10817564 -0.41947535 0.10740041 0.63660187 -389.49397 0 688400 -389.49397 -389.49397 0.32930808 0.57692742 0.47749057 -0.066493753 -389.49397 0 688500 -389.49397 -389.49397 0.20052474 0.33431339 0.62073265 -0.35347183 -389.49397 0 688600 -389.49397 -389.49397 0.14128984 0.24707536 0.1789386 -0.0021444561 -389.49397 0 688700 -389.49397 -389.49397 -0.0057904957 -0.012966863 -0.022068629 0.017664005 -389.49397 0 688800 -389.49397 -389.49397 -0.00023296359 0.00015641477 0.0017532016 -0.0026085071 -389.49397 0 688900 -389.49397 -389.49397 5.8286705e-06 9.1257521e-06 2.0880983e-06 6.272161e-06 -389.49397 0 689000 -389.49397 -389.49397 2.8268429e-08 2.3940455e-07 -4.5406705e-08 -1.0919256e-07 -389.49397 0 689079 -389.49397 -389.49397 -2.6473497e-10 2.0342466e-10 -3.1958567e-10 -6.7804391e-10 -389.49397 0 Loop time of 0.827661 on 1 procs for 805 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493930267 -389.493967169 -389.493967169 Force two-norm initial, final = 0.0756925 6.28391e-12 Force max component initial, final = 0.0616593 1.46072e-12 Final line search alpha, max atom move = 1 1.46072e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7117 | 0.7117 | 0.7117 | 0.0 | 85.99 Neigh | 0.0028672 | 0.0028672 | 0.0028672 | 0.0 | 0.35 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.14 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.010114 | 0.010114 | 0.010114 | 0.0 | 1.22 Other | | 0.08503 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689079 -389.50561 -389.50561 -21.695688 13.21086 -33.268489 -45.029435 -389.50561 0 689100 -389.50582 -389.50582 -2.6468074 -3.8651049 14.828218 -18.903535 -389.50582 0 689200 -389.50583 -389.50583 0.79015583 0.63161996 0.40024899 1.3385985 -389.50583 0 689300 -389.50583 -389.50583 0.018997538 0.044143413 0.0007348359 0.012114364 -389.50583 0 689400 -389.50583 -389.50583 0.00048796329 -0.00074254894 0.00026076816 0.0019456707 -389.50583 0 689500 -389.50583 -389.50583 3.2167183e-06 2.1961307e-05 -1.5999424e-05 3.6882722e-06 -389.50583 0 689586 -389.50583 -389.50583 -1.3313191e-09 -1.190927e-08 9.5302181e-09 -1.6149057e-09 -389.50583 0 Loop time of 0.385136 on 1 procs for 507 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 = -389.505605171 -389.505833344 -389.505833344 Force two-norm initial, final = 0.0973337 8.18542e-11 Force max component initial, final = 0.0543926 1.76479e-11 Final line search alpha, max atom move = 1 1.76479e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32581 | 0.32581 | 0.32581 | 0.0 | 84.59 Neigh | 0.010511 | 0.010511 | 0.010511 | 0.0 | 2.73 Comm | 0.011644 | 0.011644 | 0.011644 | 0.0 | 3.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.13 Other | | 0.03658 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 689586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689586 -389.5282 -389.5282 -70.773536 -11.627264 -70.788522 -129.90482 -389.5282 0 689600 -389.52876 -389.52876 7.3517415 22.053926 -29.057249 29.058547 -389.52876 0 689700 -389.52884 -389.52884 -1.0131452 1.4597192 -0.58063877 -3.9185159 -389.52884 0 689800 -389.52884 -389.52884 -1.5940427 -1.5649451 -1.8463187 -1.3708643 -389.52884 0 689900 -389.52884 -389.52884 -0.67840612 0.062313092 -0.89600653 -1.2015249 -389.52884 0 690000 -389.52884 -389.52884 0.018205943 0.05721537 -0.019901911 0.017304369 -389.52884 0 690100 -389.52884 -389.52884 0.021525117 -0.0032988976 -0.013612488 0.081486736 -389.52884 0 690128 -389.52884 -389.52884 0.011198977 0.0031242583 0.018983478 0.011489195 -389.52884 0 Loop time of 0.420344 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 = -389.528201741 -389.528839316 -389.528839316 Force two-norm initial, final = 0.208272 3.25003e-05 Force max component initial, final = 0.156908 2.29268e-05 Final line search alpha, max atom move = 1 2.29268e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34658 | 0.34658 | 0.34658 | 0.0 | 82.45 Neigh | 0.019808 | 0.019808 | 0.019808 | 0.0 | 4.71 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.14 Other | | 0.03976 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 690128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690128 -389.56246 -389.56246 -101.16945 -7.565235 -105.66631 -190.27682 -389.56246 0 690200 -389.56352 -389.56352 2.5410222 10.296918 6.9070377 -9.5808889 -389.56352 0 690300 -389.56355 -389.56355 7.8433313 17.912087 2.1425448 3.4753624 -389.56355 0 690400 -389.56355 -389.56355 0.019230466 0.46343102 0.012429526 -0.41816915 -389.56355 0 690500 -389.56355 -389.56355 -0.10163948 0.12219762 -0.33675076 -0.090365294 -389.56355 0 690600 -389.56355 -389.56355 -0.0022664907 0.0017554302 -0.0063571025 -0.0021977999 -389.56355 0 690700 -389.56355 -389.56355 -0.00020688556 -8.5874558e-05 -0.0003460827 -0.00018869942 -389.56355 0 690800 -389.56355 -389.56355 -2.131971e-07 -2.5598772e-06 -5.1364632e-07 2.4339322e-06 -389.56355 0 690900 -389.56355 -389.56355 1.055255e-09 3.6495514e-10 3.2536795e-09 -4.5286951e-10 -389.56355 0 690911 -389.56355 -389.56355 -2.6181481e-09 1.548311e-09 6.8620565e-09 -1.6264812e-08 -389.56355 0 Loop time of 0.783956 on 1 procs for 783 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562462948 -389.563549758 -389.563549758 Force two-norm initial, final = 0.295803 2.5834e-11 Force max component initial, final = 0.229797 1.9642e-11 Final line search alpha, max atom move = 1 1.9642e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64737 | 0.64737 | 0.64737 | 0.0 | 82.58 Neigh | 0.0451 | 0.0451 | 0.0451 | 0.0 | 5.75 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 2.55 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.07053 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 130 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 : 690911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690911 -389.60545 -389.60545 -94.402163 60.328214 -127.23341 -216.30129 -389.60545 0 691000 -389.60677 -389.60677 -0.44143814 -1.8366508 0.56161569 -0.04927934 -389.60677 0 691100 -389.60678 -389.60678 0.48986832 1.0152177 2.6003813 -2.145994 -389.60678 0 691200 -389.60678 -389.60678 0.013126726 0.0099749 0.007276766 0.022128512 -389.60678 0 691252 -389.60678 -389.60678 -0.0023530162 -0.001845479 -0.0026451131 -0.0025684565 -389.60678 0 Loop time of 0.374946 on 1 procs for 341 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60544953 -389.606779331 -389.606779331 Force two-norm initial, final = 0.345363 7.05935e-06 Force max component initial, final = 0.261179 3.19354e-06 Final line search alpha, max atom move = 1 3.19354e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31806 | 0.31806 | 0.31806 | 0.0 | 84.83 Neigh | 0.022909 | 0.022909 | 0.022909 | 0.0 | 6.11 Comm | 0.0090587 | 0.0090587 | 0.0090587 | 0.0 | 2.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.09 Other | | 0.02452 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 691252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691252 -389.6513 -389.6513 -81.311561 134.5626 -139.89766 -238.59963 -389.6513 0 691300 -389.65264 -389.65264 -11.933265 -10.116869 -1.5674533 -24.115472 -389.65264 0 691400 -389.65268 -389.65268 -1.4712064 2.2843531 -4.5155153 -2.1824569 -389.65268 0 691500 -389.65268 -389.65268 -1.6937292 -6.1956827 -1.3088615 2.4233566 -389.65268 0 691600 -389.65269 -389.65269 1.3313886 3.1391997 0.17652888 0.67843717 -389.65269 0 691700 -389.65269 -389.65269 -0.029418777 -0.14302714 -0.16548514 0.22025595 -389.65269 0 691800 -389.65269 -389.65269 -0.079136861 -0.079873114 0.11273337 -0.27027084 -389.65269 0 691900 -389.65269 -389.65269 0.043192695 0.030309618 0.0038134585 0.095455008 -389.65269 0 692000 -389.65269 -389.65269 -0.0009577525 0.00075658358 0.0021761207 -0.0058059618 -389.65269 0 692100 -389.65269 -389.65269 -8.8923878e-07 -5.6985067e-07 6.3683649e-07 -2.7347022e-06 -389.65269 0 692200 -389.65269 -389.65269 3.7328643e-10 8.2267571e-08 -1.329024e-08 -6.7857471e-08 -389.65269 0 692249 -389.65269 -389.65269 1.2939369e-09 1.8271498e-09 8.4319379e-10 1.211467e-09 -389.65269 0 Loop time of 1.48172 on 1 procs for 997 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.651302826 -389.652686583 -389.652686583 Force two-norm initial, final = 0.399714 4.69092e-12 Force max component initial, final = 0.288053 2.20528e-12 Final line search alpha, max atom move = 1 2.20528e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 84.89 Neigh | 0.05718 | 0.05718 | 0.05718 | 0.0 | 3.86 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 2.59 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Other | | 0.1272 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 68 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 : 692249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692249 -389.69323 -389.69323 -78.277887 176.13124 -148.74085 -262.22404 -389.69323 0 692300 -389.69443 -389.69443 -5.5827316 -8.9000245 -11.101278 3.2531074 -389.69443 0 692400 -389.69447 -389.69447 3.6924355 7.6916067 -0.62784105 4.0135408 -389.69447 0 692500 -389.69447 -389.69447 -0.8417807 -3.5435866 1.7692199 -0.75097542 -389.69447 0 692600 -389.69448 -389.69448 0.28717177 0.080334645 0.1405008 0.64067986 -389.69448 0 692700 -389.69448 -389.69448 -0.0036801662 0.27380187 -0.33907142 0.054229051 -389.69448 0 692800 -389.69448 -389.69448 -0.05371168 -0.054186134 -0.0063872357 -0.10056167 -389.69448 0 692900 -389.69448 -389.69448 -0.0078392131 0.067773537 -0.045461045 -0.045830131 -389.69448 0 692989 -389.69448 -389.69448 -1.7056011e-05 0.0057622915 -0.0056900618 -0.0001233977 -389.69448 0 Loop time of 0.778605 on 1 procs for 740 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693234489 -389.694476038 -389.694476038 Force two-norm initial, final = 0.441764 9.83958e-06 Force max component initial, final = 0.316522 6.95342e-06 Final line search alpha, max atom move = 1 6.95342e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63822 | 0.63822 | 0.63822 | 0.0 | 81.97 Neigh | 0.035101 | 0.035101 | 0.035101 | 0.0 | 4.51 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.08646 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 99 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 : 692989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692989 -389.72406 -389.72406 -73.728633 187.21213 -153.14393 -255.2541 -389.72406 0 693000 -389.72469 -389.72469 -35.021428 -31.384978 -17.723862 -55.955443 -389.72469 0 693100 -389.72486 -389.72486 -4.0136069 8.5094814 -12.741616 -7.808686 -389.72486 0 693200 -389.72487 -389.72487 -0.0021012786 -0.058589366 -0.070499679 0.12278521 -389.72487 0 693300 -389.72487 -389.72487 -0.011919541 -0.009599343 -0.0038726119 -0.022286667 -389.72487 0 693400 -389.72487 -389.72487 -2.8340332e-06 -6.7202157e-06 -2.0621899e-06 2.8030601e-07 -389.72487 0 693500 -389.72487 -389.72487 1.0955347e-09 -1.1641869e-09 2.4278458e-10 4.2080063e-09 -389.72487 0 693582 -389.72487 -389.72487 -2.3602392e-09 -3.6177553e-09 -1.2961238e-09 -2.1668384e-09 -389.72487 0 Loop time of 0.547304 on 1 procs for 593 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.72406409 -389.72487496 -389.72487496 Force two-norm initial, final = 0.435413 8.43166e-12 Force max component initial, final = 0.308059 4.36487e-12 Final line search alpha, max atom move = 1 4.36487e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42369 | 0.42369 | 0.42369 | 0.0 | 77.41 Neigh | 0.0525 | 0.0525 | 0.0525 | 0.0 | 9.59 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 4.94 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.04339 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 693582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693582 -389.73608 -389.73608 -50.623031 178.85491 -148.52112 -182.20289 -389.73608 0 693600 -389.73625 -389.73625 -6.7950883 -17.013673 -7.857997 4.4864054 -389.73625 0 693700 -389.73631 -389.73631 0.57270782 0.34697133 1.3432546 0.027897533 -389.73631 0 693800 -389.73631 -389.73631 -0.21046642 -0.81037204 -0.061574856 0.24054764 -389.73631 0 693900 -389.73631 -389.73631 -0.35789301 -0.1554272 -0.20282699 -0.71542483 -389.73631 0 694000 -389.73631 -389.73631 -0.028534646 -0.097230173 -0.064439714 0.076065949 -389.73631 0 694022 -389.73631 -389.73631 -0.03916925 0.04411386 -0.026655611 -0.134966 -389.73631 0 Loop time of 0.331987 on 1 procs for 440 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 = -389.736081043 -389.736312772 -389.736312772 Force two-norm initial, final = 0.358471 0.000175894 Force max component initial, final = 0.219863 0.000162869 Final line search alpha, max atom move = 1 0.000162869 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27778 | 0.27778 | 0.27778 | 0.0 | 83.67 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 3.90 Comm | 0.010195 | 0.010195 | 0.010195 | 0.0 | 3.07 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.12 Other | | 0.03056 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 694022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694022 -389.72222 -389.72222 0.52571522 157.18728 -128.58629 -27.02385 -389.72222 0 694100 -389.72236 -389.72236 0.057600382 0.0092169618 0.079556499 0.084027684 -389.72236 0 694200 -389.72236 -389.72236 0.0092741468 0.069437071 -0.035688335 -0.0059262948 -389.72236 0 694206 -389.72236 -389.72236 0.0044866026 -0.0096948866 0.014618422 0.0085362721 -389.72236 0 Loop time of 0.230665 on 1 procs for 184 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.722223875 -389.722357847 -389.722357847 Force two-norm initial, final = 0.252792 2.7184e-05 Force max component initial, final = 0.18966 1.76401e-05 Final line search alpha, max atom move = 1 1.76401e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19841 | 0.19841 | 0.19841 | 0.0 | 86.02 Neigh | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 1.33 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 7.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.07 Other | | 0.01271 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 694206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694206 -389.67907 -389.67907 78.629173 125.56166 -91.161007 201.48687 -389.67907 0 694300 -389.68033 -389.68033 -1.8992781 11.831529 -24.930821 7.4014579 -389.68033 0 694400 -389.68035 -389.68035 -0.78979713 -0.46815106 -0.34657971 -1.5546606 -389.68035 0 694500 -389.68035 -389.68035 -0.16899066 0.77813244 -0.78291213 -0.5021923 -389.68035 0 694600 -389.68035 -389.68035 -0.18902717 -0.20444589 -0.20118429 -0.16145131 -389.68035 0 694700 -389.68035 -389.68035 -0.00042748113 -0.00048815031 -6.6915212e-05 -0.00072737786 -389.68035 0 694800 -389.68035 -389.68035 -4.1537374e-05 1.0806211e-06 -0.00054680777 0.00042111502 -389.68035 0 694900 -389.68035 -389.68035 3.2457046e-05 -4.3046023e-05 4.7492877e-05 9.2924286e-05 -389.68035 0 695000 -389.68035 -389.68035 6.9444619e-08 4.8093889e-08 8.2702603e-08 7.7537364e-08 -389.68035 0 695088 -389.68035 -389.68035 3.7315536e-09 5.2186792e-09 2.972877e-09 3.0031045e-09 -389.68035 0 Loop time of 0.682178 on 1 procs for 882 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.679073452 -389.680352872 -389.680352872 Force two-norm initial, final = 0.343387 1.09871e-11 Force max component initial, final = 0.243113 6.29745e-12 Final line search alpha, max atom move = 1 6.29745e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55088 | 0.55088 | 0.55088 | 0.0 | 80.75 Neigh | 0.043906 | 0.043906 | 0.043906 | 0.0 | 6.44 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 3.30 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.06392 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 119 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 : 695088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695088 -389.60963 -389.60963 170.74927 87.533354 -46.510674 471.22512 -389.60963 0 695100 -389.61276 -389.61276 -18.033638 -26.791894 -37.919944 10.610923 -389.61276 0 695200 -389.6134 -389.6134 0.41982739 -4.0198247 4.3898681 0.88943878 -389.6134 0 695300 -389.61342 -389.61342 -0.81166304 -0.97508657 -0.34453016 -1.1153724 -389.61342 0 695400 -389.61342 -389.61342 0.24502887 -0.44716286 0.48765595 0.69459351 -389.61342 0 695500 -389.61342 -389.61342 -0.062704904 -0.049920038 -0.1183202 -0.019874472 -389.61342 0 695600 -389.61342 -389.61342 0.0078368609 0.01001892 0.0034422351 0.010049427 -389.61342 0 695700 -389.61342 -389.61342 8.2727536e-05 0.00081232189 -9.0403181e-05 -0.0004737361 -389.61342 0 695800 -389.61342 -389.61342 0.00015906678 0.000164297 0.00016391649 0.00014898684 -389.61342 0 695900 -389.61342 -389.61342 -4.3704863e-08 -7.9213678e-07 3.8077061e-07 2.8025158e-07 -389.61342 0 695922 -389.61342 -389.61342 -1.3599098e-10 -7.7533428e-09 -4.2011685e-09 1.1546538e-08 -389.61342 0 Loop time of 0.846612 on 1 procs for 834 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609625778 -389.613419429 -389.613419429 Force two-norm initial, final = 0.634026 4.42869e-11 Force max component initial, final = 0.568663 1.3934e-11 Final line search alpha, max atom move = 1 1.3934e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66504 | 0.66504 | 0.66504 | 0.0 | 78.55 Neigh | 0.05361 | 0.05361 | 0.05361 | 0.0 | 6.33 Comm | 0.032919 | 0.032919 | 0.032919 | 0.0 | 3.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.09407 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 695922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695922 -389.52297 -389.52297 251.42153 40.799195 -14.971618 728.43702 -389.52297 0 696000 -389.52968 -389.52968 3.6508405 3.6595593 7.2889075 0.0040547582 -389.52968 0 696100 -389.52981 -389.52981 -1.7373908 -2.3859934 -3.8668367 1.0406576 -389.52981 0 696200 -389.52981 -389.52981 0.28366371 -2.2898028 0.67800498 2.4627889 -389.52981 0 696300 -389.52981 -389.52981 -0.024132273 -0.014188798 -0.014341548 -0.043866473 -389.52981 0 696400 -389.52981 -389.52981 -0.0073515407 -0.0063143165 -0.010829223 -0.0049110826 -389.52981 0 696500 -389.52981 -389.52981 -0.00038778774 -0.00049305274 -0.00021005162 -0.00046025884 -389.52981 0 696600 -389.52981 -389.52981 -1.0333431e-06 -1.1519927e-06 -1.2973387e-06 -6.5069786e-07 -389.52981 0 696700 -389.52981 -389.52981 3.7510334e-08 1.3039697e-07 7.8804124e-08 -9.6670095e-08 -389.52981 0 696711 -389.52981 -389.52981 1.9409244e-09 1.5039629e-09 4.5362253e-09 -2.1741497e-10 -389.52981 0 Loop time of 1.18232 on 1 procs for 789 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522974539 -389.5298118 -389.5298118 Force two-norm initial, final = 0.940268 9.67936e-12 Force max component initial, final = 0.87933 5.4781e-12 Final line search alpha, max atom move = 1 5.4781e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98433 | 0.98433 | 0.98433 | 0.0 | 83.25 Neigh | 0.038834 | 0.038834 | 0.038834 | 0.0 | 3.28 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 1.64 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.1388 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696711 -389.43026 -389.43026 296.59012 -10.462785 -1.419006 901.65217 -389.43026 0 696800 -389.43917 -389.43917 2.3363782 10.423738 8.9382151 -12.352818 -389.43917 0 696900 -389.43923 -389.43923 -0.49755188 -0.010846214 -0.28265325 -1.1991562 -389.43923 0 697000 -389.43923 -389.43923 -1.4306807 -1.0655267 -0.77389664 -2.4526188 -389.43923 0 697100 -389.43923 -389.43923 0.68934032 0.36797118 0.94971697 0.75033279 -389.43923 0 697200 -389.43923 -389.43923 -0.48109743 -0.10432187 -0.54418973 -0.79478069 -389.43923 0 697300 -389.43923 -389.43923 -0.0089077588 -0.0043797276 -0.0013590525 -0.020984496 -389.43923 0 697395 -389.43923 -389.43923 0.010051819 0.028983612 0.0035163467 -0.0023445014 -389.43923 0 Loop time of 0.614548 on 1 procs for 684 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430256376 -389.439228147 -389.439228147 Force two-norm initial, final = 1.14907 3.67895e-05 Force max component initial, final = 1.08892 3.50262e-05 Final line search alpha, max atom move = 1 3.50262e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48717 | 0.48717 | 0.48717 | 0.0 | 79.27 Neigh | 0.043772 | 0.043772 | 0.043772 | 0.0 | 7.12 Comm | 0.033959 | 0.033959 | 0.033959 | 0.0 | 5.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.04888 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 126 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 : 697395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697395 -389.34029 -389.34029 319.71327 -27.162222 17.668937 968.6331 -389.34029 0 697400 -389.34622 -389.34622 -551.00916 -558.39998 -522.41463 -572.21287 -389.34622 0 697500 -389.34977 -389.34977 6.8158639 -0.020772174 10.833563 9.6348012 -389.34977 0 697600 -389.34978 -389.34978 1.0215207 1.1408984 5.0502282 -3.1265643 -389.34978 0 697700 -389.34979 -389.34979 -0.61639672 -1.9031768 0.038782962 0.015203648 -389.34979 0 697800 -389.34979 -389.34979 0.0037165206 -0.017364903 0.099931101 -0.071416636 -389.34979 0 697900 -389.34979 -389.34979 0.21007497 0.15365524 0.23070509 0.24586459 -389.34979 0 698000 -389.34979 -389.34979 0.00030002976 0.000613839 0.00029294313 -6.6928406e-06 -389.34979 0 698100 -389.34979 -389.34979 -3.3243151e-08 8.3580974e-07 -5.5609997e-07 -3.7943923e-07 -389.34979 0 698200 -389.34979 -389.34979 -1.1764008e-09 -9.7712529e-10 5.3878875e-10 -3.0908658e-09 -389.34979 0 698235 -389.34979 -389.34979 -2.6966803e-09 -2.9270874e-09 -1.5392792e-09 -3.6236744e-09 -389.34979 0 Loop time of 0.782631 on 1 procs for 840 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340285697 -389.349788635 -389.349788635 Force two-norm initial, final = 1.22887 1.02474e-11 Force max component initial, final = 1.17046 4.37861e-12 Final line search alpha, max atom move = 1 4.37861e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64302 | 0.64302 | 0.64302 | 0.0 | 82.16 Neigh | 0.033145 | 0.033145 | 0.033145 | 0.0 | 4.24 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 4.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.06972 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 698235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698235 -389.25841 -389.25841 317.21241 -17.233384 39.530281 929.34034 -389.25841 0 698300 -389.2668 -389.2668 0.48195783 17.054049 13.79941 -29.407585 -389.2668 0 698400 -389.26691 -389.26691 -1.3941202 -1.1819424 -1.2406861 -1.759732 -389.26691 0 698500 -389.26692 -389.26692 -0.036697835 0.23438291 -0.47631806 0.13184165 -389.26692 0 698600 -389.26692 -389.26692 -0.010935088 0.029564668 -0.00063245774 -0.061737474 -389.26692 0 698700 -389.26692 -389.26692 -0.018038413 -0.011528805 -0.012579127 -0.030007308 -389.26692 0 698774 -389.26692 -389.26692 -6.6073351e-05 -0.00012811304 -0.00013212711 6.202009e-05 -389.26692 0 Loop time of 0.918138 on 1 procs for 539 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258408155 -389.266915229 -389.266915229 Force two-norm initial, final = 1.17911 5.28014e-07 Force max component initial, final = 1.12363 1.59829e-07 Final line search alpha, max atom move = 1 1.59829e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70381 | 0.70381 | 0.70381 | 0.0 | 76.66 Neigh | 0.094065 | 0.094065 | 0.094065 | 0.0 | 10.25 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 3.43 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.06 Other | | 0.08803 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 698774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698774 -389.24937 -389.24937 27.140819 23.679146 -75.479625 133.22294 -389.24937 0 698800 -389.24959 -389.24959 -5.7526045 -9.0783479 -9.0761944 0.89672882 -389.24959 0 698900 -389.2496 -389.2496 2.1759582 1.3721382 1.0477672 4.1079693 -389.2496 0 699000 -389.2496 -389.2496 0.010963187 0.02560644 -0.018205549 0.02548867 -389.2496 0 699100 -389.2496 -389.2496 -0.00093143062 0.00027840974 -0.0024573017 -0.00061539986 -389.2496 0 699200 -389.2496 -389.2496 -6.1082307e-06 -1.6951383e-05 -7.16233e-07 -6.5707582e-07 -389.2496 0 699300 -389.2496 -389.2496 2.4923617e-10 -1.3149244e-07 7.5407835e-08 5.6832313e-08 -389.2496 0 699398 -389.2496 -389.2496 -3.2857501e-09 8.7593565e-10 2.5952164e-09 -1.3328402e-08 -389.2496 0 Loop time of 0.650398 on 1 procs for 624 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249374437 -389.249603811 -389.249603811 Force two-norm initial, final = 0.196118 1.71841e-11 Force max component initial, final = 0.161164 1.61235e-11 Final line search alpha, max atom move = 1 1.61235e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 83.25 Neigh | 0.01149 | 0.01149 | 0.01149 | 0.0 | 1.77 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 2.47 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.10 Other | | 0.08062 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 699398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699398 -389.16821 -389.16821 249.0956 -79.201906 19.852672 806.63605 -389.16821 0 699400 -389.16852 -389.16852 75.83566 190.5858 163.30937 -126.3882 -389.16852 0 699500 -389.17466 -389.17466 -10.583425 -14.61368 -24.918557 7.781962 -389.17466 0 699600 -389.17473 -389.17473 -0.37509104 -0.86387773 0.38554243 -0.64693782 -389.17473 0 699700 -389.17473 -389.17473 -0.40607014 -0.34724665 -0.26393346 -0.60703029 -389.17473 0 699800 -389.17473 -389.17473 1.006815 1.2763136 1.7316581 0.012473465 -389.17473 0 699848 -389.17473 -389.17473 -0.072832719 -0.080721289 -0.076704602 -0.061072266 -389.17473 0 Loop time of 0.817627 on 1 procs for 450 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168208227 -389.174733838 -389.174733838 Force two-norm initial, final = 1.03013 0.000206239 Force max component initial, final = 0.97588 9.77081e-05 Final line search alpha, max atom move = 1 9.77081e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65121 | 0.65121 | 0.65121 | 0.0 | 79.65 Neigh | 0.08349 | 0.08349 | 0.08349 | 0.0 | 10.21 Comm | 0.014363 | 0.014363 | 0.014363 | 0.0 | 1.76 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.06801 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699848 -389.10234 -389.10234 193.81113 -113.7786 5.4130958 689.79889 -389.10234 0 699900 -389.107 -389.107 14.423348 19.867552 36.487115 -13.084622 -389.107 0 700000 -389.10718 -389.10718 -1.8471839 -1.6045803 -3.6794295 -0.25754194 -389.10718 0 700100 -389.10718 -389.10718 -0.4803263 -0.85635189 0.67626692 -1.2608939 -389.10718 0 700200 -389.10718 -389.10718 -0.32448723 0.15201254 0.42258506 -1.5480593 -389.10718 0 700300 -389.10718 -389.10718 0.045949729 0.11851578 0.30809154 -0.28875814 -389.10718 0 700400 -389.10718 -389.10718 -0.055478195 0.15397748 -0.099928708 -0.22048335 -389.10718 0 700500 -389.10718 -389.10718 -0.035084873 -0.048629684 -0.0091692023 -0.047455732 -389.10718 0 700600 -389.10718 -389.10718 -0.0054817506 -0.005526661 -0.0064690153 -0.0044495753 -389.10718 0 700700 -389.10718 -389.10718 3.5031174e-07 -2.2619603e-08 1.2956704e-06 -2.221156e-07 -389.10718 0 700800 -389.10718 -389.10718 6.0044619e-09 9.1952796e-09 8.17446e-09 6.436461e-10 -389.10718 0 700848 -389.10718 -389.10718 -6.6268237e-08 -1.2282794e-08 -6.9845369e-08 -1.1667655e-07 -389.10718 0 Loop time of 0.985507 on 1 procs for 1000 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102342798 -389.107180706 -389.107180706 Force two-norm initial, final = 0.88848 1.65503e-10 Force max component initial, final = 0.834897 1.41214e-10 Final line search alpha, max atom move = 1 1.41214e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76473 | 0.76473 | 0.76473 | 0.0 | 77.60 Neigh | 0.077452 | 0.077452 | 0.077452 | 0.0 | 7.86 Comm | 0.04319 | 0.04319 | 0.04319 | 0.0 | 4.38 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.09895 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 700848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700848 -389.04352 -389.04352 166.09799 -91.831499 -0.057947608 590.18343 -389.04352 0 700900 -389.04689 -389.04689 -9.6905496 -28.408955 8.6521413 -9.314835 -389.04689 0 701000 -389.04712 -389.04712 1.9303923 3.0990516 5.2753702 -2.5832449 -389.04712 0 701100 -389.04712 -389.04712 1.1323731 1.751073 1.4002597 0.24578647 -389.04712 0 701200 -389.04712 -389.04712 0.80746413 2.4293714 -0.95622423 0.94924521 -389.04712 0 701300 -389.04712 -389.04712 -0.084051039 -0.10889956 -0.195954 0.052700436 -389.04712 0 701400 -389.04712 -389.04712 -0.11198347 0.072340533 -0.41271395 0.004423013 -389.04712 0 701500 -389.04712 -389.04712 -0.0092453466 -0.0046534245 -0.024844774 0.001762159 -389.04712 0 701600 -389.04712 -389.04712 0.00018380599 -5.5368286e-05 9.3992161e-05 0.00051279408 -389.04712 0 701700 -389.04712 -389.04712 -1.739933e-07 1.3584826e-07 -2.1436309e-07 -4.4346507e-07 -389.04712 0 701800 -389.04712 -389.04712 2.3841543e-08 2.0462011e-08 4.6599074e-08 4.4635455e-09 -389.04712 0 701837 -389.04712 -389.04712 6.4944942e-10 5.2400718e-11 -4.5559092e-10 2.3515384e-09 -389.04712 0 Loop time of 0.861956 on 1 procs for 989 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043522906 -389.047122357 -389.047122357 Force two-norm initial, final = 0.759222 5.21125e-12 Force max component initial, final = 0.714586 2.84713e-12 Final line search alpha, max atom move = 1 2.84713e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70336 | 0.70336 | 0.70336 | 0.0 | 81.60 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 4.24 Comm | 0.050907 | 0.050907 | 0.050907 | 0.0 | 5.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.11 Other | | 0.06997 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 701837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701837 -388.99384 -388.99384 160.9409 -22.388087 2.257359 502.95342 -388.99384 0 701900 -388.99643 -388.99643 -1.3657515 -5.1498344 17.307547 -16.254967 -388.99643 0 702000 -388.9965 -388.9965 -0.43764348 2.3786161 -1.9775949 -1.7139516 -388.9965 0 702100 -388.99651 -388.99651 -0.35220036 -0.80587667 0.044219606 -0.29494403 -388.99651 0 702200 -388.99651 -388.99651 -0.029312327 0.40728995 0.12128698 -0.61651391 -388.99651 0 702300 -388.99651 -388.99651 -0.0014442498 -0.006291237 0.0067057507 -0.004747263 -388.99651 0 702400 -388.99651 -388.99651 -3.2961807e-05 -0.00035527519 0.00014894002 0.00010744974 -388.99651 0 702500 -388.99651 -388.99651 -3.5663158e-07 -1.253791e-07 3.4296946e-07 -1.2874851e-06 -388.99651 0 702600 -388.99651 -388.99651 6.630202e-08 4.103655e-07 2.089546e-07 -4.2041403e-07 -388.99651 0 702668 -388.99651 -388.99651 -5.2903805e-10 -5.9717305e-10 -1.7774932e-09 7.8755207e-10 -388.99651 0 Loop time of 0.614738 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993840413 -388.996505402 -388.996505402 Force two-norm initial, final = 0.640088 4.4914e-12 Force max component initial, final = 0.609166 2.15352e-12 Final line search alpha, max atom move = 1 2.15352e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50483 | 0.50483 | 0.50483 | 0.0 | 82.12 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 4.82 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.27 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.13 Other | | 0.05924 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702668 -388.95594 -388.95594 153.91896 49.535603 0.058857169 412.16241 -388.95594 0 702700 -388.95762 -388.95762 -6.6755663 -4.138676 14.475811 -30.363834 -388.95762 0 702800 -388.95778 -388.95778 -0.03656713 -0.98569367 -0.17369544 1.0496877 -388.95778 0 702900 -388.95778 -388.95778 -0.11138238 -0.039284979 -0.23795437 -0.056907807 -388.95778 0 703000 -388.95778 -388.95778 -0.15510283 0.022862065 -0.49130422 0.0031336621 -388.95778 0 703100 -388.95778 -388.95778 0.028941459 0.023401783 0.0085565453 0.054866049 -388.95778 0 703200 -388.95778 -388.95778 -0.00013709143 0.0013596983 -0.00043296892 -0.0013380037 -388.95778 0 703300 -388.95778 -388.95778 -1.8876872e-05 0.00011004131 2.7799852e-05 -0.00019447177 -388.95778 0 703400 -388.95778 -388.95778 7.7991818e-09 1.5534376e-06 5.3106187e-08 -1.5831462e-06 -388.95778 0 703407 -388.95778 -388.95778 -1.1698019e-05 -1.3503369e-05 -1.177618e-05 -9.814507e-06 -388.95778 0 Loop time of 0.712634 on 1 procs for 739 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955944365 -388.95778394 -388.95778394 Force two-norm initial, final = 0.526827 2.49104e-08 Force max component initial, final = 0.49936 1.63644e-08 Final line search alpha, max atom move = 1 1.63644e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60733 | 0.60733 | 0.60733 | 0.0 | 85.22 Neigh | 0.020489 | 0.020489 | 0.020489 | 0.0 | 2.88 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 2.51 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.06609 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 703407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703407 -388.9314 -388.9314 134.62638 98.530024 -6.5262375 311.87535 -388.9314 0 703500 -388.93247 -388.93247 -0.11962148 -2.2432184 1.9334317 -0.049077821 -388.93247 0 703600 -388.93248 -388.93248 1.4284302 -2.0181616 3.6432254 2.6602269 -388.93248 0 703700 -388.93248 -388.93248 -0.715019 -0.15303549 -0.99505957 -0.99696196 -388.93248 0 703800 -388.93248 -388.93248 0.021340993 0.036344737 0.0062695562 0.021408688 -388.93248 0 703900 -388.93248 -388.93248 6.3730196e-05 0.00033735426 -0.00028849975 0.00014233608 -388.93248 0 703903 -388.93248 -388.93248 -1.4831943e-05 -0.00088202468 -0.00025711131 0.0010946402 -388.93248 0 Loop time of 0.906101 on 1 procs for 496 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931395559 -388.932480606 -388.932480606 Force two-norm initial, final = 0.413146 1.73438e-06 Force max component initial, final = 0.37797 1.3267e-06 Final line search alpha, max atom move = 1 1.3267e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72462 | 0.72462 | 0.72462 | 0.0 | 79.97 Neigh | 0.039281 | 0.039281 | 0.039281 | 0.0 | 4.34 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 1.56 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.1273 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 703903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703903 -388.91923 -388.91923 95.93186 99.572818 -10.528095 198.75086 -388.91923 0 704000 -388.91967 -388.91967 1.031236 2.2361834 5.0809007 -4.2233759 -388.91967 0 704100 -388.91968 -388.91968 -0.80979825 -1.624154 -0.82374807 0.018507332 -388.91968 0 704200 -388.91968 -388.91968 0.58199685 0.40989903 0.73120818 0.60488334 -388.91968 0 704300 -388.91968 -388.91968 -0.1058975 -0.12152796 -0.08415609 -0.11200844 -388.91968 0 704400 -388.91968 -388.91968 -0.0054703388 -0.0038164648 -0.017766759 0.005172207 -388.91968 0 704409 -388.91968 -388.91968 -0.00021531776 0.00057864783 -0.0020433276 0.00081872654 -388.91968 0 Loop time of 0.657944 on 1 procs for 506 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91923239 -388.919679326 -388.919679326 Force two-norm initial, final = 0.279248 3.18837e-06 Force max component initial, final = 0.240935 2.4775e-06 Final line search alpha, max atom move = 1 2.4775e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48361 | 0.48361 | 0.48361 | 0.0 | 73.50 Neigh | 0.058323 | 0.058323 | 0.058323 | 0.0 | 8.86 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 5.95 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.07624 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 704409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704409 -388.91581 -388.91581 36.341371 43.383298 -10.150967 75.791783 -388.91581 0 704500 -388.91587 -388.91587 -0.10635122 -0.4623153 -0.36529164 0.50855328 -388.91587 0 704600 -388.91587 -388.91587 0.19503729 0.19913824 0.30651595 0.079457671 -388.91587 0 704700 -388.91587 -388.91587 0.17920821 0.23211647 0.20459282 0.10091533 -388.91587 0 704800 -388.91587 -388.91587 -0.07907784 -0.055149008 -0.12479169 -0.05729282 -388.91587 0 704900 -388.91587 -388.91587 -0.00039737399 -0.00040989349 -0.00026550918 -0.00051671931 -388.91587 0 705000 -388.91587 -388.91587 -3.6563239e-07 -1.0978841e-06 -1.062202e-07 1.0720713e-07 -388.91587 0 705100 -388.91587 -388.91587 -1.1730725e-07 -9.4822591e-08 -1.6438087e-07 -9.2718306e-08 -388.91587 0 705104 -388.91587 -388.91587 -2.0862973e-08 -6.9722894e-08 1.0563944e-08 -3.4299693e-09 -388.91587 0 Loop time of 0.597024 on 1 procs for 695 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915809947 -388.915871635 -388.915871635 Force two-norm initial, final = 0.109624 1.19027e-10 Force max component initial, final = 0.0918949 8.45402e-11 Final line search alpha, max atom move = 1 8.45402e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5144 | 0.5144 | 0.5144 | 0.0 | 86.16 Neigh | 0.0077336 | 0.0077336 | 0.0077336 | 0.0 | 1.30 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.05868 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 705104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705104 -388.91871 -388.91871 -22.248892 -15.983745 -8.2043348 -42.558595 -388.91871 0 705200 -388.91873 -388.91873 2.787619 2.1676884 2.6270952 3.5680736 -388.91873 0 705300 -388.91873 -388.91873 -0.98016501 -0.92540093 -0.88669044 -1.1284037 -388.91873 0 705400 -388.91873 -388.91873 0.34023181 0.4836338 0.27878053 0.25828109 -388.91873 0 705500 -388.91873 -388.91873 -0.011833381 -0.038543566 0.040666781 -0.037623358 -388.91873 0 705600 -388.91873 -388.91873 8.9903175e-05 -0.0027190417 0.0010626892 0.001926062 -388.91873 0 705652 -388.91873 -388.91873 -0.00017933995 -0.00076415224 8.6193459e-05 0.00013993894 -388.91873 0 Loop time of 0.447453 on 1 procs for 548 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918705592 -388.918733544 -388.918733544 Force two-norm initial, final = 0.0590477 9.71928e-07 Force max component initial, final = 0.0516044 9.26539e-07 Final line search alpha, max atom move = 1 9.26539e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38166 | 0.38166 | 0.38166 | 0.0 | 85.30 Neigh | 0.0088527 | 0.0088527 | 0.0088527 | 0.0 | 1.98 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 2.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.04396 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 705652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705652 -388.92985 -388.92985 -81.995896 -69.856228 -10.339329 -165.79213 -388.92985 0 705700 -388.93017 -388.93017 -11.73844 -2.5243593 -20.495094 -12.195866 -388.93017 0 705800 -388.9302 -388.9302 -0.51698327 -0.027871775 -0.92919719 -0.59388084 -388.9302 0 705900 -388.9302 -388.9302 0.13771557 0.13605943 0.33106259 -0.053975299 -388.9302 0 706000 -388.9302 -388.9302 0.010028759 0.010708641 -0.0069867049 0.026364342 -388.9302 0 706100 -388.9302 -388.9302 -0.00031420804 -0.00033016193 -0.00037070943 -0.00024175277 -388.9302 0 706119 -388.9302 -388.9302 3.7258509e-05 -8.4274969e-05 0.00016848142 2.7569072e-05 -388.9302 0 Loop time of 0.543545 on 1 procs for 467 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929846302 -388.93020128 -388.93020128 Force two-norm initial, final = 0.227391 2.31309e-07 Force max component initial, final = 0.201022 2.04249e-07 Final line search alpha, max atom move = 1 2.04249e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42267 | 0.42267 | 0.42267 | 0.0 | 77.76 Neigh | 0.058173 | 0.058173 | 0.058173 | 0.0 | 10.70 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 2.42 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04899 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706119 -388.953 -388.953 -130.05826 -84.179706 -17.795144 -288.19992 -388.953 0 706200 -388.95399 -388.95399 15.670711 -18.35807 26.120125 39.250079 -388.95399 0 706300 -388.954 -388.954 -0.79194741 -0.1220838 -0.89856526 -1.3551932 -388.954 0 706400 -388.954 -388.954 0.56913988 1.3414529 -0.28394519 0.64991197 -388.954 0 706500 -388.954 -388.954 0.38966651 0.52941446 -0.0073623405 0.6469474 -388.954 0 706600 -388.954 -388.954 -0.002606781 -0.0033305398 -0.0022947199 -0.0021950833 -388.954 0 706700 -388.954 -388.954 0.00057942805 0.00070596697 0.00034963976 0.00068267743 -388.954 0 706724 -388.954 -388.954 2.1055903e-05 0.00021708583 -0.0002211304 6.7212274e-05 -388.954 0 Loop time of 0.746767 on 1 procs for 605 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952996335 -388.954000346 -388.954000346 Force two-norm initial, final = 0.379507 4.07664e-07 Force max component initial, final = 0.349383 2.68005e-07 Final line search alpha, max atom move = 1 2.68005e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58384 | 0.58384 | 0.58384 | 0.0 | 78.18 Neigh | 0.028696 | 0.028696 | 0.028696 | 0.0 | 3.84 Comm | 0.030274 | 0.030274 | 0.030274 | 0.0 | 4.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.1032 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 706724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706724 -388.98971 -388.98971 -152.97959 -46.249826 -26.068613 -386.62034 -388.98971 0 706800 -388.9914 -388.9914 42.85575 59.097878 95.198065 -25.728694 -388.9914 0 706900 -388.99146 -388.99146 -0.41547448 -1.0039779 -0.03432658 -0.20811891 -388.99146 0 707000 -388.99146 -388.99146 -0.38483558 0.33018742 -0.3691374 -1.1155568 -388.99146 0 707100 -388.99146 -388.99146 -0.11899949 -0.17479598 -0.076444665 -0.10575782 -388.99146 0 707200 -388.99146 -388.99146 0.0083397187 -0.0027974148 0.0048989017 0.022917669 -388.99146 0 707300 -388.99146 -388.99146 -0.012810489 0.00048973194 -0.0059404135 -0.032980785 -388.99146 0 707400 -388.99146 -388.99146 0.031833246 0.035691905 0.036658925 0.023148907 -388.99146 0 707417 -388.99146 -388.99146 0.00044972323 -0.0047187526 0.0020417853 0.004026137 -388.99146 0 Loop time of 0.505375 on 1 procs for 693 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 = -388.989709595 -388.991457643 -388.991457643 Force two-norm initial, final = 0.493863 1.59366e-05 Force max component initial, final = 0.468575 5.71742e-06 Final line search alpha, max atom move = 1 5.71742e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42047 | 0.42047 | 0.42047 | 0.0 | 83.20 Neigh | 0.022154 | 0.022154 | 0.022154 | 0.0 | 4.38 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.12 Other | | 0.04624 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 707417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707417 -389.03834 -389.03834 -150.74147 26.807292 -29.030055 -450.00163 -389.03834 0 707500 -389.04072 -389.04072 -10.90053 -12.688599 1.4040301 -21.417021 -389.04072 0 707600 -389.04075 -389.04075 -0.45986074 1.9636404 -3.81047 0.46724737 -389.04075 0 707700 -389.04075 -389.04075 0.03832892 0.0051066749 0.050894038 0.058986047 -389.04075 0 707800 -389.04075 -389.04075 0.00070410485 -0.012037103 -0.0084138688 0.022563287 -389.04075 0 707900 -389.04075 -389.04075 9.9087426e-05 0.00018355046 7.9408758e-05 3.4303063e-05 -389.04075 0 708000 -389.04075 -389.04075 4.5502722e-09 -2.3850881e-08 -1.595101e-08 5.3452708e-08 -389.04075 0 708100 -389.04075 -389.04075 7.2707723e-10 1.080241e-08 1.2047575e-08 -2.0668753e-08 -389.04075 0 708116 -389.04075 -389.04075 4.2123606e-09 -4.1780862e-09 6.3823161e-09 1.0432852e-08 -389.04075 0 Loop time of 0.609342 on 1 procs for 699 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038341948 -389.040752284 -389.040752284 Force two-norm initial, final = 0.574041 2.54885e-11 Force max component initial, final = 0.545223 1.26403e-11 Final line search alpha, max atom move = 1 1.26403e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46913 | 0.46913 | 0.46913 | 0.0 | 76.99 Neigh | 0.042033 | 0.042033 | 0.042033 | 0.0 | 6.90 Comm | 0.048504 | 0.048504 | 0.048504 | 0.0 | 7.96 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.11 Other | | 0.04888 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 708116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708116 -389.09546 -389.09546 -140.54021 104.20693 -24.248278 -501.57928 -389.09546 0 708200 -389.09847 -389.09847 -0.1433386 -24.49042 2.473334 21.58707 -389.09847 0 708300 -389.09855 -389.09855 -6.4596369 -15.456407 0.89813358 -4.8206372 -389.09855 0 708400 -389.09855 -389.09855 0.1970631 0.18343574 -0.19373759 0.60149114 -389.09855 0 708500 -389.09855 -389.09855 -0.12972814 -0.10475607 -0.14619828 -0.13823006 -389.09855 0 708555 -389.09855 -389.09855 0.047255424 0.015869779 0.17143385 -0.045537359 -389.09855 0 Loop time of 0.691821 on 1 procs for 439 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095464925 -389.098551669 -389.098551669 Force two-norm initial, final = 0.652687 0.000217081 Force max component initial, final = 0.607528 0.000207595 Final line search alpha, max atom move = 1 0.000207595 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 75.54 Neigh | 0.045951 | 0.045951 | 0.045951 | 0.0 | 6.64 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 1.72 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.1109 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 107 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 : 708555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708555 -389.15805 -389.15805 -160.43138 131.9213 -22.777063 -590.43838 -389.15805 0 708600 -389.16206 -389.16206 -23.756726 -23.795095 -7.2171422 -40.257941 -389.16206 0 708700 -389.16223 -389.16223 2.3467723 3.8117484 0.94612575 2.2824427 -389.16223 0 708800 -389.16223 -389.16223 -0.52037912 -0.94250158 -0.47268293 -0.14595285 -389.16223 0 708900 -389.16223 -389.16223 0.0040788908 0.21441103 -0.10442756 -0.0977468 -389.16223 0 709000 -389.16223 -389.16223 0.047955863 0.042217662 0.073041706 0.028608221 -389.16223 0 709100 -389.16223 -389.16223 0.00014836758 0.00067977176 -0.00041115529 0.00017648629 -389.16223 0 709106 -389.16223 -389.16223 0.00015452016 -0.00023246952 0.0012584109 -0.00056238092 -389.16223 0 Loop time of 0.54748 on 1 procs for 551 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158049187 -389.162232862 -389.162232862 Force two-norm initial, final = 0.7683 1.78503e-06 Force max component initial, final = 0.714944 1.52335e-06 Final line search alpha, max atom move = 1 1.52335e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 81.80 Neigh | 0.047248 | 0.047248 | 0.047248 | 0.0 | 8.63 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 2.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.0382 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 709106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709106 -389.22617 -389.22617 -236.3229 82.03776 -32.899823 -758.10664 -389.22617 0 709200 -389.23236 -389.23236 -13.00205 -48.383862 7.2896554 2.0880561 -389.23236 0 709300 -389.2325 -389.2325 -3.4703147 -10.360602 0.40942172 -0.4597639 -389.2325 0 709400 -389.2325 -389.2325 -0.8992769 0.3720861 -1.9724802 -1.0974366 -389.2325 0 709500 -389.2325 -389.2325 -0.014575449 0.40497512 -0.099777119 -0.34892434 -389.2325 0 709600 -389.2325 -389.2325 -0.00240665 -0.0032118364 -0.00092603107 -0.0030820825 -389.2325 0 709700 -389.2325 -389.2325 0.00048355055 0.00076537256 0.00088956624 -0.00020428716 -389.2325 0 709800 -389.2325 -389.2325 -2.6811528e-05 3.2555286e-05 -4.8353291e-05 -6.4636579e-05 -389.2325 0 709900 -389.2325 -389.2325 5.4476503e-08 1.2953385e-07 1.3290703e-07 -9.9011372e-08 -389.2325 0 709989 -389.2325 -389.2325 6.4798134e-09 3.0609839e-09 6.4025069e-09 9.9759496e-09 -389.2325 0 Loop time of 1.12359 on 1 procs for 883 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226174677 -389.2325039 -389.2325039 Force two-norm initial, final = 0.961998 2.16708e-11 Force max component initial, final = 0.917653 1.20757e-11 Final line search alpha, max atom move = 1 1.20757e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87055 | 0.87055 | 0.87055 | 0.0 | 77.48 Neigh | 0.13424 | 0.13424 | 0.13424 | 0.0 | 11.95 Comm | 0.040132 | 0.040132 | 0.040132 | 0.0 | 3.57 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.07 Other | | 0.07769 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 202 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 : 709989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709989 -389.3041 -389.3041 -336.89518 4.1865223 -40.188151 -974.68392 -389.3041 0 710000 -389.31128 -389.31128 -32.615381 22.226086 -46.324568 -73.747661 -389.31128 0 710100 -389.31347 -389.31347 -15.287021 40.300094 -95.862197 9.7010413 -389.31347 0 710200 -389.31367 -389.31367 -3.6004846 -2.0277127 10.091406 -18.865147 -389.31367 0 710300 -389.31368 -389.31368 2.4911855 -0.036047256 5.8888184 1.6207852 -389.31368 0 710400 -389.31368 -389.31368 -0.17696827 -0.56779773 -0.72727484 0.76416775 -389.31368 0 710500 -389.31368 -389.31368 -0.045830689 -0.091047303 0.32959707 -0.37604183 -389.31368 0 710600 -389.31368 -389.31368 0.031346238 0.29166756 0.0055685888 -0.20319743 -389.31368 0 710700 -389.31368 -389.31368 -0.0017932018 -0.027412061 -0.030445415 0.05247787 -389.31368 0 710800 -389.31368 -389.31368 -0.00081837672 -0.0013766843 -0.00020163725 -0.00087680858 -389.31368 0 710900 -389.31368 -389.31368 -2.1392536e-05 -9.5386861e-06 -6.5353155e-06 -4.8103607e-05 -389.31368 0 711000 -389.31368 -389.31368 -2.5209e-06 -1.7430386e-05 -2.2332305e-05 3.2199991e-05 -389.31368 0 711033 -389.31368 -389.31368 3.1165781e-07 3.4261556e-07 3.5095729e-07 2.4140057e-07 -389.31368 0 Loop time of 1.24669 on 1 procs for 1044 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304101771 -389.31368448 -389.31368448 Force two-norm initial, final = 1.22073 9.81377e-10 Force max component initial, final = 1.17923 4.24348e-10 Final line search alpha, max atom move = 1 4.24348e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 80.28 Neigh | 0.081033 | 0.081033 | 0.081033 | 0.0 | 6.50 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 2.24 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.08 Other | | 0.1356 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711033 -389.39662 -389.39662 -399.99671 -37.333552 -30.498599 -1132.158 -389.39662 0 711100 -389.40814 -389.40814 -8.8790939 34.036425 -41.925184 -18.748522 -389.40814 0 711200 -389.40875 -389.40875 -1.5551914 -3.2784698 -2.7580531 1.3709488 -389.40875 0 711300 -389.40876 -389.40876 0.99141825 3.0752493 3.3201053 -3.4210999 -389.40876 0 711400 -389.40876 -389.40876 -0.11751974 -3.2019879e-05 -0.16583406 -0.18669313 -389.40876 0 711500 -389.40876 -389.40876 0.024757502 0.58262949 -0.44017697 -0.068180017 -389.40876 0 711600 -389.40876 -389.40876 -0.0068551371 0.074708311 -0.091618938 -0.0036547843 -389.40876 0 711700 -389.40876 -389.40876 -0.10337293 0.24954705 -0.30470802 -0.25495783 -389.40876 0 711800 -389.40876 -389.40876 0.016116368 0.0030500846 0.019124315 0.026174706 -389.40876 0 711900 -389.40876 -389.40876 -2.9765941e-05 0.00010605626 -0.00010523192 -9.0122169e-05 -389.40876 0 712000 -389.40876 -389.40876 -1.5171702e-06 -3.7402439e-06 -5.3737747e-06 4.5625079e-06 -389.40876 0 712100 -389.40876 -389.40876 7.7824065e-09 8.6705603e-09 8.6006167e-09 6.0760425e-09 -389.40876 0 712135 -389.40876 -389.40876 6.3940381e-09 3.0618776e-09 7.3932851e-09 8.7269517e-09 -389.40876 0 Loop time of 1.6102 on 1 procs for 1102 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39661707 -389.408757999 -389.408757999 Force two-norm initial, final = 1.41353 1.55855e-11 Force max component initial, final = 1.36881 1.05513e-11 Final line search alpha, max atom move = 1 1.05513e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 80.17 Neigh | 0.045553 | 0.045553 | 0.045553 | 0.0 | 2.83 Comm | 0.073552 | 0.073552 | 0.073552 | 0.0 | 4.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.08 Other | | 0.1986 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 712135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712135 -389.50209 -389.50209 -425.48914 -77.936389 -23.151191 -1175.3799 -389.50209 0 712200 -389.51416 -389.51416 15.612799 -83.671006 156.02325 -25.513852 -389.51416 0 712300 -389.51473 -389.51473 -0.43729166 -2.3738866 1.0659244 -0.0039127794 -389.51473 0 712400 -389.51474 -389.51474 0.12672157 1.1132467 -0.67520272 -0.057879254 -389.51474 0 712500 -389.51475 -389.51475 0.48915837 1.0431575 0.63581394 -0.21149635 -389.51475 0 712600 -389.51475 -389.51475 -0.0035261628 -0.0098161244 -0.026216059 0.025453695 -389.51475 0 712700 -389.51475 -389.51475 -0.00060117492 0.0047020123 -0.0065738277 6.829056e-05 -389.51475 0 712800 -389.51475 -389.51475 -0.00068454213 -0.00051111882 -0.00074457023 -0.00079793733 -389.51475 0 712900 -389.51475 -389.51475 9.3728957e-07 9.5854505e-07 1.0303523e-06 8.2297139e-07 -389.51475 0 713000 -389.51475 -389.51475 4.9229815e-10 8.5429136e-09 2.7880743e-09 -9.8540935e-09 -389.51475 0 713030 -389.51475 -389.51475 -3.5590628e-09 -1.2967323e-09 -3.0338182e-09 -6.346638e-09 -389.51475 0 Loop time of 1.27253 on 1 procs for 895 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502088472 -389.514745349 -389.514745349 Force two-norm initial, final = 1.47015 1.03261e-11 Force max component initial, final = 1.41997 7.66747e-12 Final line search alpha, max atom move = 1 7.66747e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9832 | 0.9832 | 0.9832 | 0.0 | 77.26 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 11.30 Comm | 0.05794 | 0.05794 | 0.05794 | 0.0 | 4.55 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.08 Other | | 0.08652 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713030 -389.61232 -389.61232 -421.93751 -138.83715 -12.076032 -1114.8994 -389.61232 0 713100 -389.62291 -389.62291 7.6849258 60.575055 -7.1180252 -30.402252 -389.62291 0 713200 -389.62344 -389.62344 -7.6229844 -15.469376 -7.6075144 0.20793731 -389.62344 0 713300 -389.62347 -389.62347 -7.2589965 -5.6562115 -7.7656725 -8.3551053 -389.62347 0 713400 -389.62347 -389.62347 -0.028947141 -0.47959751 0.50079548 -0.1080394 -389.62347 0 713500 -389.62347 -389.62347 1.0334949 0.4429958 1.7401635 0.91732539 -389.62347 0 713600 -389.62347 -389.62347 -0.020539251 -0.097805627 0.13142259 -0.095234715 -389.62347 0 713700 -389.62347 -389.62347 0.06671721 0.12479913 0.1649266 -0.089574102 -389.62347 0 713800 -389.62347 -389.62347 0.00056759676 -0.0025777456 -0.0065816798 0.010862216 -389.62347 0 713900 -389.62347 -389.62347 -0.00015532103 -0.00021939462 -0.00010753065 -0.00013903782 -389.62347 0 713954 -389.62347 -389.62347 8.5999135e-08 -4.6202617e-09 4.1664555e-07 -1.5402789e-07 -389.62347 0 Loop time of 0.92176 on 1 procs for 924 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.612323561 -389.623469135 -389.623469135 Force two-norm initial, final = 1.40413 2.07642e-09 Force max component initial, final = 1.34589 5.02658e-10 Final line search alpha, max atom move = 1 5.02658e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73002 | 0.73002 | 0.73002 | 0.0 | 79.20 Neigh | 0.083607 | 0.083607 | 0.083607 | 0.0 | 9.07 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.84 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.09 Other | | 0.08091 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 212 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 : 713954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713954 -389.71438 -389.71438 -365.13083 -186.68783 36.434916 -945.13959 -389.71438 0 714000 -389.72183 -389.72183 -16.6189 13.988855 -39.271746 -24.573808 -389.72183 0 714100 -389.72224 -389.72224 1.8116339 3.6732078 0.54417425 1.2175196 -389.72224 0 714200 -389.72225 -389.72225 -2.2875302 -7.6879824 2.9496578 -2.1242661 -389.72225 0 714300 -389.72225 -389.72225 -0.65597674 0.27891214 -0.64497223 -1.6018701 -389.72225 0 714400 -389.72225 -389.72225 0.033239138 0.1700207 0.063078871 -0.13338216 -389.72225 0 714500 -389.72225 -389.72225 0.0047891958 0.053855671 0.00066864612 -0.04015673 -389.72225 0 714600 -389.72225 -389.72225 0.001888358 0.0015525909 0.002333753 0.0017787302 -389.72225 0 714700 -389.72225 -389.72225 -3.2829266e-07 0.00012149457 0.00015272854 -0.00027520799 -389.72225 0 714800 -389.72225 -389.72225 3.2264944e-09 -9.688539e-08 1.869148e-07 -8.0349923e-08 -389.72225 0 714900 -389.72225 -389.72225 -2.7984362e-09 1.1111519e-09 -8.9935073e-09 -5.1295334e-10 -389.72225 0 714958 -389.72225 -389.72225 2.2559389e-09 2.9646755e-09 2.003785e-09 1.7993563e-09 -389.72225 0 Loop time of 0.928892 on 1 procs for 1004 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.714383111 -389.72224624 -389.72224624 Force two-norm initial, final = 1.20629 6.26911e-12 Force max component initial, final = 1.14021 3.57472e-12 Final line search alpha, max atom move = 1 3.57472e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76784 | 0.76784 | 0.76784 | 0.0 | 82.66 Neigh | 0.033189 | 0.033189 | 0.033189 | 0.0 | 3.57 Comm | 0.038558 | 0.038558 | 0.038558 | 0.0 | 4.15 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.11 Other | | 0.08813 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 714958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714958 -389.793 -389.793 -271.76428 -229.9498 109.53812 -694.88117 -389.793 0 715000 -389.79672 -389.79672 -13.769755 -0.52322588 -39.64039 -1.1456494 -389.79672 0 715100 -389.7971 -389.7971 -0.9835921 -2.5902515 -0.22371066 -0.13681411 -389.7971 0 715200 -389.79711 -389.79711 -0.42466328 -0.16088623 -0.89763184 -0.21547178 -389.79711 0 715300 -389.79711 -389.79711 -0.69461855 0.3393339 0.085223555 -2.5084131 -389.79711 0 715400 -389.79711 -389.79711 -0.06813641 -0.073062363 -0.050217201 -0.081129665 -389.79711 0 715500 -389.79711 -389.79711 -0.00012427671 6.8864572e-05 -0.00068095786 0.00023926315 -389.79711 0 715600 -389.79711 -389.79711 0.00068176282 0.0024909327 0.0028807945 -0.0033264387 -389.79711 0 715646 -389.79711 -389.79711 -7.2237306e-06 0.00018743977 -8.7523485e-06 -0.00020035861 -389.79711 0 Loop time of 1.1785 on 1 procs for 688 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.793000569 -389.797112936 -389.797112936 Force two-norm initial, final = 0.923778 5.3932e-07 Force max component initial, final = 0.837878 2.41598e-07 Final line search alpha, max atom move = 1 2.41598e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88087 | 0.88087 | 0.88087 | 0.0 | 74.75 Neigh | 0.12465 | 0.12465 | 0.12465 | 0.0 | 10.58 Comm | 0.018859 | 0.018859 | 0.018859 | 0.0 | 1.60 Output | 0.015793 | 0.015793 | 0.015793 | 0.0 | 1.34 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.06 Other | | 0.1376 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 109 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 : 715646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715646 -389.83675 -389.83675 -168.48504 -278.39138 178.44264 -405.50639 -389.83675 0 715700 -389.838 -389.838 -1.7718052 -3.8975245 -1.5401067 0.12221548 -389.838 0 715800 -389.83804 -389.83804 -1.7072118 -2.3198825 -2.4861469 -0.31560594 -389.83804 0 715900 -389.83804 -389.83804 -0.20705687 -0.059630771 0.80372118 -1.365261 -389.83804 0 716000 -389.83804 -389.83804 -0.17407811 -0.18240365 -0.27847479 -0.061355873 -389.83804 0 716100 -389.83804 -389.83804 -0.18516559 -0.29336218 -0.25666914 -0.0054654539 -389.83804 0 716200 -389.83804 -389.83804 -0.0038690227 -0.01567053 0.0013390684 0.0027243933 -389.83804 0 716241 -389.83804 -389.83804 0.00051645142 -0.0026693978 0.0017451729 0.0024735792 -389.83804 0 Loop time of 0.743346 on 1 procs for 595 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.836747658 -389.838040504 -389.838040504 Force two-norm initial, final = 0.644415 1.21298e-05 Force max component initial, final = 0.488789 3.21747e-06 Final line search alpha, max atom move = 1 3.21747e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62787 | 0.62787 | 0.62787 | 0.0 | 84.47 Neigh | 0.052139 | 0.052139 | 0.052139 | 0.0 | 7.01 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 2.12 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.04683 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 716241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716241 -389.84222 -389.84222 -63.260408 -314.38086 229.33298 -104.73334 -389.84222 0 716300 -389.84233 -389.84233 -1.6745497 -4.6055364 -2.7072857 2.289173 -389.84233 0 716400 -389.84233 -389.84233 0.19109317 -1.9718264 0.96714343 1.5779625 -389.84233 0 716500 -389.84233 -389.84233 0.48339 1.2691834 1.3318617 -1.1508751 -389.84233 0 716600 -389.84233 -389.84233 0.048248668 -0.14134035 0.17330878 0.11277757 -389.84233 0 716700 -389.84233 -389.84233 0.05063847 0.030408029 -0.011886074 0.13339345 -389.84233 0 716800 -389.84233 -389.84233 0.0056495111 -0.000790054 0.0083251029 0.0094134844 -389.84233 0 716875 -389.84233 -389.84233 -0.0016560917 -0.0032597804 -0.0035081847 0.00179969 -389.84233 0 Loop time of 1.10103 on 1 procs for 634 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.842222984 -389.842334493 -389.842334493 Force two-norm initial, final = 0.486052 8.61048e-06 Force max component initial, final = 0.378875 4.22679e-06 Final line search alpha, max atom move = 1 4.22679e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96755 | 0.96755 | 0.96755 | 0.0 | 87.88 Neigh | 0.0067525 | 0.0067525 | 0.0067525 | 0.0 | 0.61 Comm | 0.031845 | 0.031845 | 0.031845 | 0.0 | 2.89 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.09403 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 716875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716875 -389.81453 -389.81453 42.882792 -313.16851 258.44163 183.37526 -389.81453 0 716900 -389.81495 -389.81495 -40.049921 -41.202596 -72.159347 -6.7878204 -389.81495 0 717000 -389.81498 -389.81498 0.17457154 -3.5461641 2.3512454 1.7186333 -389.81498 0 717100 -389.81498 -389.81498 0.13832578 -0.031971223 -0.062604361 0.50955293 -389.81498 0 717200 -389.81498 -389.81498 0.0067862928 -0.0023471969 0.0041473501 0.018558725 -389.81498 0 717300 -389.81498 -389.81498 0.0012180954 0.0021527844 0.00039940774 0.0011020939 -389.81498 0 717400 -389.81498 -389.81498 7.1242385e-07 2.7132803e-06 -8.1682589e-07 2.4081712e-07 -389.81498 0 717500 -389.81498 -389.81498 1.7904524e-09 2.1920493e-09 2.1866572e-09 9.9265083e-10 -389.81498 0 717519 -389.81498 -389.81498 -2.1886063e-08 -1.0296037e-08 -2.1509295e-08 -3.3852856e-08 -389.81498 0 Loop time of 0.775091 on 1 procs for 644 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.814525719 -389.814984233 -389.814984233 Force two-norm initial, final = 0.543321 5.00008e-11 Force max component initial, final = 0.377388 4.0793e-11 Final line search alpha, max atom move = 1 4.0793e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65995 | 0.65995 | 0.65995 | 0.0 | 85.14 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 4.50 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 2.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.06266 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 717519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717519 -389.76484 -389.76484 140.68807 -264.71082 265.45524 421.3198 -389.76484 0 717600 -389.76642 -389.76642 -1.5390642 -0.7033402 -2.525914 -1.3879384 -389.76642 0 717700 -389.76643 -389.76643 -0.98031642 -0.68914893 -1.0371012 -1.2146991 -389.76643 0 717800 -389.76643 -389.76643 0.31248971 0.10912245 1.1930129 -0.36466619 -389.76643 0 717900 -389.76643 -389.76643 0.094727295 0.042959741 0.24002521 0.0011969307 -389.76643 0 718000 -389.76643 -389.76643 -0.0011277159 -0.0013858359 -0.00080282468 -0.0011944872 -389.76643 0 718100 -389.76643 -389.76643 8.4196283e-05 0.00017099782 6.3201936e-05 1.8389097e-05 -389.76643 0 718200 -389.76643 -389.76643 -2.7628501e-07 1.0356137e-06 -2.4962985e-06 6.3182977e-07 -389.76643 0 718272 -389.76643 -389.76643 -1.6934138e-08 -1.8084602e-08 -1.8996558e-08 -1.3721255e-08 -389.76643 0 Loop time of 0.827018 on 1 procs for 753 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.76484311 -389.766434525 -389.766434525 Force two-norm initial, final = 0.697684 4.05605e-11 Force max component initial, final = 0.507746 2.28939e-11 Final line search alpha, max atom move = 1 2.28939e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68431 | 0.68431 | 0.68431 | 0.0 | 82.74 Neigh | 0.029925 | 0.029925 | 0.029925 | 0.0 | 3.62 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 4.31 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.07619 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 718272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718272 -389.70633 -389.70633 215.91487 -177.40677 254.23755 570.91385 -389.70633 0 718300 -389.7087 -389.7087 2.7123233 2.9092856 13.283008 -8.0553242 -389.7087 0 718400 -389.70892 -389.70892 0.41751931 1.7100341 -2.2427059 1.7852297 -389.70892 0 718500 -389.70893 -389.70893 -0.37747669 -1.0857417 -0.68712949 0.64044108 -389.70893 0 718600 -389.70893 -389.70893 0.18240126 0.26520838 0.93928917 -0.65729378 -389.70893 0 718700 -389.70893 -389.70893 -0.094655734 -0.10320818 -0.27832238 0.097563354 -389.70893 0 718800 -389.70893 -389.70893 -0.092337644 -0.023876533 -0.097662243 -0.15547416 -389.70893 0 718820 -389.70893 -389.70893 -0.000338018 -0.003826002 0.00062678402 0.002185164 -389.70893 0 Loop time of 1.00897 on 1 procs for 548 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706332452 -389.708926071 -389.708926071 Force two-norm initial, final = 0.807681 1.25394e-05 Force max component initial, final = 0.688148 4.61353e-06 Final line search alpha, max atom move = 1 4.61353e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86056 | 0.86056 | 0.86056 | 0.0 | 85.29 Neigh | 0.054361 | 0.054361 | 0.054361 | 0.0 | 5.39 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 1.57 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.07738 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 718820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718820 -389.65033 -389.65033 258.995 -69.257476 230.76744 615.47504 -389.65033 0 718900 -389.65322 -389.65322 -4.7263115 -2.5585192 -4.3750467 -7.2453685 -389.65322 0 719000 -389.65323 -389.65323 3.8516679 4.1013746 4.8211082 2.6325209 -389.65323 0 719100 -389.65323 -389.65323 -0.29052759 -0.34833813 -1.1568947 0.63365003 -389.65323 0 719200 -389.65323 -389.65323 -0.00076827491 -0.00084067079 -0.00088184782 -0.00058230612 -389.65323 0 719300 -389.65323 -389.65323 -1.8774958e-05 -2.9715326e-05 -2.6934836e-05 3.252866e-07 -389.65323 0 719400 -389.65323 -389.65323 1.6336893e-08 2.4760723e-08 2.5477699e-08 -1.2277443e-09 -389.65323 0 719414 -389.65323 -389.65323 3.1199124e-09 2.422857e-08 -1.7533519e-08 2.6646861e-09 -389.65323 0 Loop time of 1.10218 on 1 procs for 594 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650325651 -389.653231572 -389.653231572 Force two-norm initial, final = 0.823164 3.86595e-11 Force max component initial, final = 0.742063 2.9223e-11 Final line search alpha, max atom move = 1 2.9223e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90874 | 0.90874 | 0.90874 | 0.0 | 82.45 Neigh | 0.061571 | 0.061571 | 0.061571 | 0.0 | 5.59 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 1.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.1135 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 719414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719414 -389.60471 -389.60471 276.74827 42.93542 198.34179 588.9676 -389.60471 0 719500 -389.6073 -389.6073 3.2738033 -7.0940939 13.937005 2.9784992 -389.6073 0 719600 -389.60733 -389.60733 0.63217073 1.7952326 -0.88153866 0.98281821 -389.60733 0 719700 -389.60733 -389.60733 -0.017648083 -0.25480375 0.059760054 0.14209944 -389.60733 0 719800 -389.60733 -389.60733 -0.0074479507 -0.012994686 -0.018908735 0.0095595684 -389.60733 0 719900 -389.60733 -389.60733 -0.0013598507 -0.0012783811 -0.0027480439 -5.3127208e-05 -389.60733 0 720000 -389.60733 -389.60733 -0.00024775803 -0.0006604195 -0.00010245506 1.9600455e-05 -389.60733 0 720100 -389.60733 -389.60733 -0.00011278139 -0.000173282 -6.8507453e-05 -9.6554713e-05 -389.60733 0 720200 -389.60733 -389.60733 2.3792011e-08 2.7469819e-08 2.3902905e-08 2.000331e-08 -389.60733 0 720288 -389.60733 -389.60733 -3.9729084e-09 1.4947597e-10 -8.2882745e-09 -3.7799267e-09 -389.60733 0 Loop time of 1.25329 on 1 procs for 874 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604706257 -389.607331266 -389.607331266 Force two-norm initial, final = 0.775328 1.51395e-11 Force max component initial, final = 0.710341 9.99974e-12 Final line search alpha, max atom move = 1 9.99974e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 81.61 Neigh | 0.063233 | 0.063233 | 0.063233 | 0.0 | 5.05 Comm | 0.052732 | 0.052732 | 0.052732 | 0.0 | 4.21 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.08 Other | | 0.1133 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 720288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720288 -389.57386 -389.57386 255.07976 101.38833 154.01798 509.83296 -389.57386 0 720300 -389.57527 -389.57527 -0.41118201 -20.106915 19.177221 -0.30385186 -389.57527 0 720400 -389.57577 -389.57577 -0.51799848 2.0919563 -2.7097461 -0.9362056 -389.57577 0 720500 -389.57577 -389.57577 -0.51491463 -0.80772705 -1.4698034 0.73278661 -389.57577 0 720600 -389.57577 -389.57577 0.18704886 0.22244066 0.27073764 0.067968267 -389.57577 0 720700 -389.57577 -389.57577 -0.064606214 -0.010882607 0.046669924 -0.22960596 -389.57577 0 720800 -389.57577 -389.57577 -0.0084069955 -0.0045212637 -0.016774442 -0.0039252812 -389.57577 0 720900 -389.57577 -389.57577 -0.008563643 -0.0046804904 -0.0058494558 -0.015160983 -389.57577 0 721000 -389.57577 -389.57577 -7.3644446e-07 3.1781027e-05 -3.4850881e-05 8.6052043e-07 -389.57577 0 721100 -389.57577 -389.57577 -3.6669681e-09 -1.7673682e-08 1.887347e-08 -1.2200693e-08 -389.57577 0 721143 -389.57577 -389.57577 3.5477401e-09 6.892697e-09 7.6862636e-10 2.9818968e-09 -389.57577 0 Loop time of 1.32485 on 1 procs for 855 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573857882 -389.575771565 -389.575771565 Force two-norm initial, final = 0.672813 1.45169e-11 Force max component initial, final = 0.615122 8.31838e-12 Final line search alpha, max atom move = 1 8.31838e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 86.92 Neigh | 0.065284 | 0.065284 | 0.065284 | 0.0 | 4.93 Comm | 0.020336 | 0.020336 | 0.020336 | 0.0 | 1.53 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.08664 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 721143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721143 -389.55711 -389.55711 188.90255 75.128545 100.55405 391.02505 -389.55711 0 721200 -389.55809 -389.55809 -12.25839 -20.481795 -14.978178 -1.3151968 -389.55809 0 721300 -389.55815 -389.55815 -2.8114473 -3.1551908 -4.2934178 -0.98573311 -389.55815 0 721400 -389.55815 -389.55815 0.10507179 0.081477043 0.42551091 -0.19177258 -389.55815 0 721500 -389.55815 -389.55815 -0.0062625519 -0.008005041 -0.00051162285 -0.010270992 -389.55815 0 721600 -389.55815 -389.55815 2.2460466e-06 -9.0343175e-06 1.3323106e-05 2.4493514e-06 -389.55815 0 721656 -389.55815 -389.55815 -2.3717747e-08 -1.1532202e-07 1.9891736e-08 2.4277042e-08 -389.55815 0 Loop time of 0.884289 on 1 procs for 513 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557106884 -389.558149215 -389.558149215 Force two-norm initial, final = 0.50766 1.4501e-10 Force max component initial, final = 0.471938 1.39214e-10 Final line search alpha, max atom move = 1 1.39214e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68169 | 0.68169 | 0.68169 | 0.0 | 77.09 Neigh | 0.078454 | 0.078454 | 0.078454 | 0.0 | 8.87 Comm | 0.038755 | 0.038755 | 0.038755 | 0.0 | 4.38 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.08475 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721656 -389.54964 -389.54964 114.04415 22.834712 53.749943 265.5478 -389.54964 0 721700 -389.55001 -389.55001 6.2757184 5.3852626 7.7862111 5.6556816 -389.55001 0 721800 -389.55004 -389.55004 0.61133255 0.27077956 0.64728911 0.91592897 -389.55004 0 721900 -389.55004 -389.55004 0.43484092 -0.0043913753 0.53381701 0.77509713 -389.55004 0 722000 -389.55004 -389.55004 0.2969052 0.31759576 0.13941858 0.43370125 -389.55004 0 722100 -389.55004 -389.55004 -0.038788426 -0.0078230406 -0.0020255614 -0.10651668 -389.55004 0 722200 -389.55004 -389.55004 -0.0074309512 -0.059387771 0.030777028 0.0063178898 -389.55004 0 722300 -389.55004 -389.55004 -0.015784004 -0.016565647 -0.027027603 -0.0037587635 -389.55004 0 722400 -389.55004 -389.55004 -1.204154e-05 0.00026688438 0.00022336131 -0.00052637031 -389.55004 0 722500 -389.55004 -389.55004 -7.3886401e-07 1.8226257e-06 1.1404557e-05 -1.5443775e-05 -389.55004 0 722547 -389.55004 -389.55004 8.0312271e-07 8.21055e-07 1.20418e-06 3.8413315e-07 -389.55004 0 Loop time of 1.28192 on 1 procs for 891 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549637341 -389.550038153 -389.550038153 Force two-norm initial, final = 0.333701 1.8221e-09 Force max component initial, final = 0.320578 1.45397e-09 Final line search alpha, max atom move = 1 1.45397e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0914 | 1.0914 | 1.0914 | 0.0 | 85.13 Neigh | 0.058424 | 0.058424 | 0.058424 | 0.0 | 4.56 Comm | 0.036933 | 0.036933 | 0.036933 | 0.0 | 2.88 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.09411 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 722547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722547 -389.54687 -389.54687 65.921548 16.705983 21.695071 159.36359 -389.54687 0 722600 -389.54696 -389.54696 -7.7190098 -24.158969 -15.363584 16.365523 -389.54696 0 722700 -389.54697 -389.54697 -0.17582671 -0.48170179 -0.063971335 0.018193008 -389.54697 0 722800 -389.54697 -389.54697 -0.076077074 -0.10348188 -0.11329494 -0.011454401 -389.54697 0 722900 -389.54697 -389.54697 0.010698809 -0.1540109 0.14386628 0.042241049 -389.54697 0 723000 -389.54697 -389.54697 0.00057665178 0.0019749553 0.0030413605 -0.0032863604 -389.54697 0 723100 -389.54697 -389.54697 -7.5027941e-05 -3.0038082e-05 -0.00012177515 -7.3270596e-05 -389.54697 0 723200 -389.54697 -389.54697 5.7535168e-07 3.40256e-07 7.3243419e-07 6.5336485e-07 -389.54697 0 723231 -389.54697 -389.54697 -8.8852408e-08 -1.008469e-07 -1.7149877e-07 5.7884465e-09 -389.54697 0 Loop time of 0.745059 on 1 procs for 684 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546867083 -389.546966118 -389.546966118 Force two-norm initial, final = 0.196314 2.67506e-10 Force max component initial, final = 0.192419 2.07092e-10 Final line search alpha, max atom move = 1 2.07092e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62962 | 0.62962 | 0.62962 | 0.0 | 84.51 Neigh | 0.02277 | 0.02277 | 0.02277 | 0.0 | 3.06 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.02 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.07688 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 723231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723231 -389.54845 -389.54845 28.910714 26.783171 -6.2565119 66.205484 -389.54845 0 723300 -389.54849 -389.54849 0.89632612 1.3696421 0.532878 0.78645823 -389.54849 0 723400 -389.54849 -389.54849 0.011361869 0.058335703 -0.017970343 -0.0062797528 -389.54849 0 723500 -389.54849 -389.54849 0.05773595 0.10452973 0.070856386 -0.0021782685 -389.54849 0 723600 -389.54849 -389.54849 -0.00015999329 0.0039739894 -0.015233493 0.010779523 -389.54849 0 723695 -389.54849 -389.54849 -1.9352988e-07 0.00037740497 -0.00035417361 -2.3811948e-05 -389.54849 0 Loop time of 0.619939 on 1 procs for 464 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548453857 -389.54849299 -389.54849299 Force two-norm initial, final = 0.0912983 6.29097e-07 Force max component initial, final = 0.0799452 4.55739e-07 Final line search alpha, max atom move = 1 4.55739e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51703 | 0.51703 | 0.51703 | 0.0 | 83.40 Neigh | 0.021484 | 0.021484 | 0.021484 | 0.0 | 3.47 Comm | 0.044861 | 0.044861 | 0.044861 | 0.0 | 7.24 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.08 Other | | 0.03601 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723695 -389.55795 -389.55795 -21.978685 -1.804477 -42.347658 -21.783919 -389.55795 0 723700 -389.55813 -389.55813 -10.259748 22.441482 -45.697612 -7.5231125 -389.55813 0 723800 -389.55816 -389.55816 0.15919837 0.35737547 0.26942944 -0.14920978 -389.55816 0 723900 -389.55816 -389.55816 0.029468634 -0.0080763387 0.076316863 0.020165379 -389.55816 0 724000 -389.55816 -389.55816 0.0045539892 0.0080617661 0.00064780804 0.0049523934 -389.55816 0 724100 -389.55816 -389.55816 -2.0520106e-05 -1.9096341e-05 -2.0106642e-05 -2.2357336e-05 -389.55816 0 724200 -389.55816 -389.55816 -1.7203027e-08 -5.4441768e-08 1.1999585e-08 -9.1668975e-09 -389.55816 0 724256 -389.55816 -389.55816 -7.1799255e-09 -1.684038e-09 -1.7270792e-08 -2.584946e-09 -389.55816 0 Loop time of 0.519513 on 1 procs for 561 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557949469 -389.558161411 -389.558161411 Force two-norm initial, final = 0.0891455 2.35899e-11 Force max component initial, final = 0.0511377 2.08549e-11 Final line search alpha, max atom move = 1 2.08549e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44587 | 0.44587 | 0.44587 | 0.0 | 85.82 Neigh | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.37 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 4.93 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.04539 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 724256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724256 -389.579 -389.579 -71.094929 -34.59171 -83.872441 -94.820636 -389.579 0 724300 -389.57957 -389.57957 -1.3564086 -0.96821533 -1.2373796 -1.863631 -389.57957 0 724400 -389.57958 -389.57958 -1.2236208 -1.6326495 -2.6263313 0.58811844 -389.57958 0 724500 -389.57958 -389.57958 0.56560445 0.056323502 0.6127977 1.0276921 -389.57958 0 724600 -389.57958 -389.57958 -0.0053829185 0.19287185 -0.20560922 -0.0034113925 -389.57958 0 724700 -389.57958 -389.57958 -0.006004527 0.045176348 -0.032611513 -0.030578415 -389.57958 0 724800 -389.57958 -389.57958 -0.00022935303 -0.00013972171 -0.00019490928 -0.00035342808 -389.57958 0 724900 -389.57958 -389.57958 -3.7228608e-07 -1.6503596e-06 -1.0407914e-06 1.5742927e-06 -389.57958 0 725000 -389.57958 -389.57958 9.2442475e-09 1.248398e-07 -2.8709675e-08 -6.8397381e-08 -389.57958 0 725004 -389.57958 -389.57958 -4.163718e-08 -3.476922e-08 -6.0601017e-08 -2.9541302e-08 -389.57958 0 Loop time of 1.19457 on 1 procs for 748 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578996235 -389.57957877 -389.57957877 Force two-norm initial, final = 0.19034 1.17668e-10 Force max component initial, final = 0.114497 7.31684e-11 Final line search alpha, max atom move = 1 7.31684e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98863 | 0.98863 | 0.98863 | 0.0 | 82.76 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 1.07 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 3.89 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.1458 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 725004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725004 -389.61192 -389.61192 -81.908623 -2.5211478 -116.82337 -126.38135 -389.61192 0 725100 -389.61282 -389.61282 -0.15992803 -3.4295616 -1.0891494 4.0389268 -389.61282 0 725200 -389.61282 -389.61282 0.8451721 -0.20480155 1.9061878 0.83413008 -389.61282 0 725300 -389.61282 -389.61282 -0.22034065 -0.43381786 -0.43060736 0.20340328 -389.61282 0 725400 -389.61282 -389.61282 0.0047760325 0.048981879 0.016755925 -0.051409707 -389.61282 0 725500 -389.61282 -389.61282 0.00012713307 -0.00011159057 0.00010596063 0.00038702915 -389.61282 0 725600 -389.61282 -389.61282 -7.5853523e-08 2.75993e-07 -3.6659523e-08 -4.6689404e-07 -389.61282 0 725692 -389.61282 -389.61282 -3.6560873e-08 7.8753014e-09 -6.5394046e-08 -5.2163874e-08 -389.61282 0 Loop time of 0.932794 on 1 procs for 688 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611917317 -389.612820426 -389.612820426 Force two-norm initial, final = 0.245042 1.02849e-10 Force max component initial, final = 0.152587 7.89455e-11 Final line search alpha, max atom move = 1 7.89455e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79556 | 0.79556 | 0.79556 | 0.0 | 85.29 Neigh | 0.038464 | 0.038464 | 0.038464 | 0.0 | 4.12 Comm | 0.017242 | 0.017242 | 0.017242 | 0.0 | 1.85 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.07 Other | | 0.08072 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 725692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725692 -389.6526 -389.6526 -59.262673 88.677784 -137.2856 -129.1802 -389.6526 0 725700 -389.65344 -389.65344 16.503579 43.261008 4.0673649 2.1823621 -389.65344 0 725800 -389.6536 -389.6536 3.8623527 11.535027 -2.6336179 2.6856488 -389.6536 0 725900 -389.65361 -389.65361 -0.0068556305 1.0252108 -1.129846 0.08406827 -389.65361 0 726000 -389.65361 -389.65361 -0.11014184 -0.51550113 0.39654879 -0.21147317 -389.65361 0 726100 -389.65361 -389.65361 0.14379003 -0.27005327 1.0351027 -0.33367934 -389.65361 0 726200 -389.65361 -389.65361 -0.003333007 0.0019696843 -0.0098468953 -0.00212181 -389.65361 0 726300 -389.65361 -389.65361 -1.1117064e-05 1.1614793e-06 -3.4996789e-06 -3.1012994e-05 -389.65361 0 726400 -389.65361 -389.65361 2.7688069e-08 -8.7423397e-07 7.6177417e-07 1.95524e-07 -389.65361 0 726430 -389.65361 -389.65361 2.1006315e-06 3.1192786e-06 1.5729358e-06 1.60968e-06 -389.65361 0 Loop time of 0.84671 on 1 procs for 738 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.652595744 -389.653612929 -389.653612929 Force two-norm initial, final = 0.286642 4.65117e-09 Force max component initial, final = 0.165728 3.76486e-09 Final line search alpha, max atom move = 1 3.76486e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67556 | 0.67556 | 0.67556 | 0.0 | 79.79 Neigh | 0.03492 | 0.03492 | 0.03492 | 0.0 | 4.12 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 2.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.117 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 88 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 : 726430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726430 -389.69445 -389.69445 -42.571449 166.39732 -152.33678 -141.77489 -389.69445 0 726500 -389.69543 -389.69543 1.1863696 3.7286602 1.0581857 -1.2277372 -389.69543 0 726600 -389.69544 -389.69544 -0.30762939 0.57688417 -0.54595657 -0.95381578 -389.69544 0 726700 -389.69544 -389.69544 0.24778137 0.057890724 0.22129441 0.46415899 -389.69544 0 726800 -389.69544 -389.69544 -0.063803641 -0.57993151 0.373455 0.015065591 -389.69544 0 726900 -389.69544 -389.69544 0.0001831487 0.0012088007 0.00060724564 -0.0012666002 -389.69544 0 727000 -389.69544 -389.69544 1.8710637e-06 4.4862402e-06 5.1701749e-07 6.099335e-07 -389.69544 0 727100 -389.69544 -389.69544 2.1554907e-08 2.3479053e-08 2.5474086e-08 1.5711581e-08 -389.69544 0 727154 -389.69544 -389.69544 6.8102823e-09 4.9228678e-09 9.1780171e-09 6.3299621e-09 -389.69544 0 Loop time of 0.711775 on 1 procs for 724 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.694451735 -389.695435826 -389.695435826 Force two-norm initial, final = 0.347477 2.09482e-11 Force max component initial, final = 0.200846 1.10781e-11 Final line search alpha, max atom move = 1 1.10781e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62096 | 0.62096 | 0.62096 | 0.0 | 87.24 Neigh | 0.013785 | 0.013785 | 0.013785 | 0.0 | 1.94 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 2.51 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05831 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 727154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727154 -389.73043 -389.73043 -44.542843 200.91218 -165.67243 -168.86828 -389.73043 0 727200 -389.73121 -389.73121 0.074598942 15.455416 -1.6337424 -13.597877 -389.73121 0 727300 -389.73124 -389.73124 -0.71568816 -0.50872844 0.99904815 -2.6373842 -389.73124 0 727400 -389.73124 -389.73124 0.34252806 1.0445376 -1.1089299 1.0919765 -389.73124 0 727500 -389.73124 -389.73124 -0.36333851 -0.41304284 -0.2997732 -0.37719949 -389.73124 0 727600 -389.73124 -389.73124 0.0020450586 0.0021010048 0.00041582542 0.0036183458 -389.73124 0 727700 -389.73124 -389.73124 2.3281758e-05 8.6916954e-05 -7.4045078e-06 -9.6671721e-06 -389.73124 0 727800 -389.73124 -389.73124 5.2857865e-07 -1.1732216e-06 2.3930352e-06 3.6592234e-07 -389.73124 0 727900 -389.73124 -389.73124 7.3171611e-08 -1.127109e-08 1.2356448e-07 1.0722144e-07 -389.73124 0 728000 -389.73124 -389.73124 -2.9622812e-09 -5.9039258e-09 -9.7396332e-09 6.7567154e-09 -389.73124 0 728059 -389.73124 -389.73124 1.7878862e-08 2.5765342e-08 5.8348169e-09 2.2036428e-08 -389.73124 0 Loop time of 1.13043 on 1 procs for 905 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.73043209 -389.731239487 -389.731239487 Force two-norm initial, final = 0.390776 4.35217e-11 Force max component initial, final = 0.242481 3.10883e-11 Final line search alpha, max atom move = 1 3.10883e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94969 | 0.94969 | 0.94969 | 0.0 | 84.01 Neigh | 0.065442 | 0.065442 | 0.065442 | 0.0 | 5.79 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.03 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.08 Other | | 0.09125 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728059 -389.75337 -389.75337 -50.691879 200.60276 -175.02438 -177.65401 -389.75337 0 728100 -389.7538 -389.7538 4.3698452 3.9428884 9.4124972 -0.24585004 -389.7538 0 728200 -389.75382 -389.75382 -2.6843953 0.22855032 -2.8563745 -5.4253618 -389.75382 0 728300 -389.75382 -389.75382 -1.1326155 -1.3517061 0.88672471 -2.932865 -389.75382 0 728400 -389.75383 -389.75383 -0.11145235 -0.39683963 -0.27956133 0.3420439 -389.75383 0 728500 -389.75383 -389.75383 -0.049235235 -0.092694615 -0.031446574 -0.023564515 -389.75383 0 728600 -389.75383 -389.75383 -0.029043479 -0.072145482 -0.037562199 0.022577245 -389.75383 0 728700 -389.75383 -389.75383 -0.0059555445 -0.0011327147 0.009235002 -0.025968921 -389.75383 0 728800 -389.75383 -389.75383 -0.0077940317 -0.0026664156 -0.014192234 -0.0065234457 -389.75383 0 728900 -389.75383 -389.75383 3.9796434e-07 3.6937688e-07 5.088428e-07 3.1567334e-07 -389.75383 0 728978 -389.75383 -389.75383 -2.1175079e-08 -1.0304605e-08 -3.0703327e-08 -2.2517304e-08 -389.75383 0 Loop time of 1.28831 on 1 procs for 919 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.753370939 -389.753825306 -389.753825306 Force two-norm initial, final = 0.392946 6.20647e-11 Force max component initial, final = 0.242081 3.70527e-11 Final line search alpha, max atom move = 1 3.70527e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 80.94 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 1.55 Comm | 0.06762 | 0.06762 | 0.06762 | 0.0 | 5.25 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.08 Other | | 0.1568 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 728978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728978 -389.75593 -389.75593 -39.24088 180.57916 -174.11634 -124.18546 -389.75593 0 729000 -389.75601 -389.75601 13.023096 11.678089 15.709973 11.681228 -389.75601 0 729100 -389.75602 -389.75602 0.5300866 -1.8529852 1.0750351 2.36821 -389.75602 0 729200 -389.75602 -389.75602 -0.16210878 -1.7311234 -0.64871307 1.8935102 -389.75602 0 729300 -389.75602 -389.75602 -0.082887303 -0.030991433 -0.41240044 0.19472996 -389.75602 0 729400 -389.75602 -389.75602 -0.022175763 0.08374429 -0.078337645 -0.071933934 -389.75602 0 729500 -389.75602 -389.75602 -0.00017875695 -0.00015463755 -0.00024833428 -0.00013329901 -389.75602 0 729600 -389.75602 -389.75602 -2.2989658e-05 -2.2287662e-05 6.8602895e-07 -4.7367341e-05 -389.75602 0 729700 -389.75602 -389.75602 4.3799563e-08 2.970329e-08 4.8092988e-08 5.360241e-08 -389.75602 0 729791 -389.75602 -389.75602 -1.1840282e-08 -1.5126406e-11 -2.3553952e-08 -1.1951767e-08 -389.75602 0 Loop time of 0.948702 on 1 procs for 813 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.755930089 -389.756023133 -389.756023133 Force two-norm initial, final = 0.338081 3.21782e-11 Force max component initial, final = 0.217895 2.8423e-11 Final line search alpha, max atom move = 1 2.8423e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83044 | 0.83044 | 0.83044 | 0.0 | 87.53 Neigh | 0.011919 | 0.011919 | 0.011919 | 0.0 | 1.26 Comm | 0.033975 | 0.033975 | 0.033975 | 0.0 | 3.58 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.07141 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 729791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729791 -389.73173 -389.73173 4.5034311 150.38513 -155.40614 18.531298 -389.73173 0 729800 -389.73204 -389.73204 -20.693756 -22.475399 -21.904805 -17.701063 -389.73204 0 729900 -389.73205 -389.73205 1.0079953 2.2071553 0.60381625 0.21301442 -389.73205 0 730000 -389.73205 -389.73205 -0.049831898 -0.66510981 0.571606 -0.055991885 -389.73205 0 730100 -389.73205 -389.73205 0.016297812 0.23805295 -0.39132268 0.20216317 -389.73205 0 730200 -389.73205 -389.73205 0.012758753 0.015171269 0.0077520811 0.015352907 -389.73205 0 730300 -389.73205 -389.73205 -0.0021193913 -0.0014978189 -0.0024686759 -0.0023916791 -389.73205 0 730390 -389.73205 -389.73205 -8.9362934e-06 2.4307939e-05 -4.1985445e-06 -4.6918275e-05 -389.73205 0 Loop time of 0.69197 on 1 procs for 599 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.731729143 -389.732048106 -389.732048106 Force two-norm initial, final = 0.274254 7.56123e-08 Force max component initial, final = 0.187508 5.66102e-08 Final line search alpha, max atom move = 1 5.66102e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61169 | 0.61169 | 0.61169 | 0.0 | 88.40 Neigh | 0.010377 | 0.010377 | 0.010377 | 0.0 | 1.50 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 1.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.05646 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 730390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730390 -389.6783 -389.6783 82.1239 117.17777 -115.84726 245.04119 -389.6783 0 730400 -389.67989 -389.67989 2.3744603 25.120128 1.3046006 -19.301348 -389.67989 0 730500 -389.68012 -389.68012 6.0239164 10.391735 -3.652755 11.332769 -389.68012 0 730600 -389.68012 -389.68012 0.0022296758 -0.020147619 0.018564328 0.0082723186 -389.68012 0 730700 -389.68012 -389.68012 -0.0096801292 -0.015790286 -0.02156115 0.0083110481 -389.68012 0 730800 -389.68012 -389.68012 -2.236424e-05 -2.3964451e-05 -2.3793349e-05 -1.933492e-05 -389.68012 0 730900 -389.68012 -389.68012 -3.823029e-08 7.3403559e-08 -5.5288843e-08 -1.3280559e-07 -389.68012 0 730933 -389.68012 -389.68012 3.8075581e-09 4.3120942e-09 2.9375081e-09 4.1730719e-09 -389.68012 0 Loop time of 0.400901 on 1 procs for 543 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 = -389.678303736 -389.68011589 -389.68011589 Force two-norm initial, final = 0.400542 2.43373e-11 Force max component initial, final = 0.295667 6.475e-12 Final line search alpha, max atom move = 1 6.475e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33386 | 0.33386 | 0.33386 | 0.0 | 83.28 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.80 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.13 Other | | 0.03836 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 730933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730933 -389.59991 -389.59991 182.96044 89.947694 -63.243931 522.17754 -389.59991 0 731000 -389.60441 -389.60441 -1.9554004 0.94490672 12.491403 -19.302511 -389.60441 0 731100 -389.60452 -389.60452 -16.933211 -24.649676 -22.779209 -3.3707488 -389.60452 0 731200 -389.60454 -389.60454 3.1246611 -3.3831933 -0.65313541 13.410312 -389.60454 0 731300 -389.60454 -389.60454 0.034139913 -0.019849511 -0.038828036 0.16109728 -389.60454 0 731400 -389.60454 -389.60454 0.1247484 0.039010863 0.13451208 0.20072226 -389.60454 0 731500 -389.60454 -389.60454 0.0049336371 0.004425291 0.0055508305 0.0048247897 -389.60454 0 731600 -389.60454 -389.60454 6.407769e-05 3.5966945e-05 5.2189572e-05 0.00010407655 -389.60454 0 731700 -389.60454 -389.60454 2.9702285e-08 -1.3804556e-07 -1.2136012e-07 3.4851253e-07 -389.60454 0 731800 -389.60454 -389.60454 2.3356634e-09 8.2126026e-09 6.7131134e-09 -7.9187257e-09 -389.60454 0 731842 -389.60454 -389.60454 1.3482662e-09 9.0071379e-10 1.1504237e-09 1.9936611e-09 -389.60454 0 Loop time of 0.859599 on 1 procs for 909 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599907281 -389.604537338 -389.604537338 Force two-norm initial, final = 0.702483 4.38139e-12 Force max component initial, final = 0.630164 2.40592e-12 Final line search alpha, max atom move = 1 2.40592e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 78.61 Neigh | 0.087885 | 0.087885 | 0.087885 | 0.0 | 10.22 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 3.13 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.11 Other | | 0.06795 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 234 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731842 -389.50715 -389.50715 276.51356 64.315847 -19.115888 784.34071 -389.50715 0 731900 -389.5148 -389.5148 3.3680786 2.1929616 34.253347 -26.342073 -389.5148 0 732000 -389.51498 -389.51498 1.225295 0.38596727 1.7127652 1.5771526 -389.51498 0 732100 -389.51499 -389.51499 0.48575876 0.062170704 0.8846737 0.51043188 -389.51499 0 732200 -389.51499 -389.51499 0.09585071 0.10970215 0.074013249 0.10383673 -389.51499 0 732300 -389.51499 -389.51499 -0.043546997 -0.02052275 0.040962098 -0.15108034 -389.51499 0 732400 -389.51499 -389.51499 0.03338827 0.093390142 0.02570171 -0.018927041 -389.51499 0 732500 -389.51499 -389.51499 -0.012705023 -0.025905443 0.029320049 -0.041529676 -389.51499 0 732600 -389.51499 -389.51499 -0.01034347 0.0033285363 -0.010679229 -0.023679719 -389.51499 0 732700 -389.51499 -389.51499 -4.5182547e-06 -4.9996515e-05 -8.952819e-05 0.00012596994 -389.51499 0 732800 -389.51499 -389.51499 -3.0617773e-09 2.1200167e-08 -1.2174955e-07 9.1364054e-08 -389.51499 0 732900 -389.51499 -389.51499 -3.0734038e-08 -1.0534745e-08 9.1207012e-09 -9.078807e-08 -389.51499 0 732937 -389.51499 -389.51499 -1.0026665e-09 -5.4586067e-10 -4.6818876e-10 -1.9939502e-09 -389.51499 0 Loop time of 0.861457 on 1 procs for 1095 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 = -389.507151242 -389.514986202 -389.514986202 Force two-norm initial, final = 1.01353 4.86294e-12 Force max component initial, final = 0.946856 2.40708e-12 Final line search alpha, max atom move = 1 2.40708e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71988 | 0.71988 | 0.71988 | 0.0 | 83.57 Neigh | 0.03231 | 0.03231 | 0.03231 | 0.0 | 3.75 Comm | 0.026422 | 0.026422 | 0.026422 | 0.0 | 3.07 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.12 Other | | 0.08158 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 94 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 : 732937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732937 -389.41216 -389.41216 319.05439 20.098957 -1.9523102 939.01652 -389.41216 0 733000 -389.42169 -389.42169 11.017986 28.988591 -37.685649 41.751015 -389.42169 0 733100 -389.42183 -389.42183 -1.8852568 -4.5472753 -3.1454214 2.0369263 -389.42183 0 733200 -389.42183 -389.42183 0.05455427 -0.36428576 -0.22805886 0.75600743 -389.42183 0 733300 -389.42183 -389.42183 -0.11534673 -1.4011985 0.24597296 0.80918541 -389.42183 0 733400 -389.42183 -389.42183 0.040892569 0.19767089 0.11473825 -0.18973143 -389.42183 0 733500 -389.42183 -389.42183 -0.0024800362 -0.0013947712 -0.0038243276 -0.0022210097 -389.42183 0 733512 -389.42183 -389.42183 -0.003682813 -0.0047025458 -0.0039539028 -0.0023919904 -389.42183 0 Loop time of 0.77413 on 1 procs for 575 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412160815 -389.421828854 -389.421828854 Force two-norm initial, final = 1.19718 8.05022e-06 Force max component initial, final = 1.13414 5.68345e-06 Final line search alpha, max atom move = 1 5.68345e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62914 | 0.62914 | 0.62914 | 0.0 | 81.27 Neigh | 0.056012 | 0.056012 | 0.056012 | 0.0 | 7.24 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 2.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.07 Other | | 0.07237 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 104 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 : 733512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733512 -389.32243 -389.32243 318.7355 -19.843534 7.603643 968.4464 -389.32243 0 733600 -389.33184 -389.33184 72.729681 61.762342 48.49252 107.93418 -389.33184 0 733700 -389.332 -389.332 -3.4261141 0.10041102 7.1137291 -17.492483 -389.332 0 733800 -389.33201 -389.33201 -1.5868508 -2.2961073 -1.3444027 -1.1200422 -389.33201 0 733900 -389.33201 -389.33201 0.079534834 -0.16569315 0.40552067 -0.0012230145 -389.33201 0 734000 -389.33201 -389.33201 0.00024431757 0.0005816141 -0.00069355273 0.00084489134 -389.33201 0 734100 -389.33201 -389.33201 4.456728e-06 2.3203138e-06 -4.5160881e-06 1.5565958e-05 -389.33201 0 734200 -389.33201 -389.33201 1.1517726e-08 4.2161829e-08 3.6076028e-08 -4.3684679e-08 -389.33201 0 734217 -389.33201 -389.33201 -8.772765e-09 -9.6969341e-09 -8.9440955e-09 -7.6772654e-09 -389.33201 0 Loop time of 0.991419 on 1 procs for 705 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322429144 -389.332008619 -389.332008619 Force two-norm initial, final = 1.23026 3.60393e-11 Force max component initial, final = 1.17036 1.17263e-11 Final line search alpha, max atom move = 1 1.17263e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80062 | 0.80062 | 0.80062 | 0.0 | 80.75 Neigh | 0.049793 | 0.049793 | 0.049793 | 0.0 | 5.02 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 2.10 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.08 Other | | 0.1193 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 734217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734217 -389.24087 -389.24087 296.67537 -41.55013 21.977436 909.59881 -389.24087 0 734300 -389.24901 -389.24901 2.6680773 -1.6245506 2.3947139 7.2340686 -389.24901 0 734400 -389.24916 -389.24916 0.85951927 -0.58636062 0.55461767 2.6103007 -389.24916 0 734500 -389.24917 -389.24917 -1.4284318 -1.9397943 -0.33521491 -2.0102862 -389.24917 0 734600 -389.24917 -389.24917 0.81860691 0.67062281 0.93459952 0.8505984 -389.24917 0 734700 -389.24917 -389.24917 0.43704878 0.74967861 0.2174772 0.34399053 -389.24917 0 734800 -389.24917 -389.24917 -0.17983143 -0.09743776 -0.3146198 -0.12743674 -389.24917 0 734900 -389.24917 -389.24917 -0.0073387459 0.096918387 -0.065379061 -0.053555564 -389.24917 0 734948 -389.24917 -389.24917 0.097123496 0.10091159 0.09185761 0.098601288 -389.24917 0 Loop time of 0.678571 on 1 procs for 731 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240867895 -389.24916724 -389.24916724 Force two-norm initial, final = 1.1567 0.000240808 Force max component initial, final = 1.09987 0.000122093 Final line search alpha, max atom move = 1 0.000122093 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56297 | 0.56297 | 0.56297 | 0.0 | 82.96 Neigh | 0.035597 | 0.035597 | 0.035597 | 0.0 | 5.25 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.05938 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734948 -389.23497 -389.23497 6.5255856 19.94788 -82.956839 82.585716 -389.23497 0 735000 -389.23508 -389.23508 -6.2245388 -5.340437 -6.1940621 -7.1391174 -389.23508 0 735100 -389.23508 -389.23508 0.15920202 -0.013170074 0.24574321 0.24503292 -389.23508 0 735200 -389.23508 -389.23508 0.15522721 -0.029637494 0.52280006 -0.027480935 -389.23508 0 735300 -389.23508 -389.23508 0.08227594 0.27094448 0.049039158 -0.073155821 -389.23508 0 735400 -389.23508 -389.23508 -0.00013975716 0.00076798216 -0.00066289985 -0.0005243538 -389.23508 0 735500 -389.23508 -389.23508 2.7432448e-05 -5.0460901e-05 0.00018595735 -5.3199104e-05 -389.23508 0 735600 -389.23508 -389.23508 2.4210258e-06 3.1144003e-06 2.8550576e-06 1.2936194e-06 -389.23508 0 735695 -389.23508 -389.23508 -3.7811043e-09 4.819805e-09 -1.1822004e-08 -4.3411135e-09 -389.23508 0 Loop time of 0.77136 on 1 procs for 747 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23496599 -389.235083775 -389.235083775 Force two-norm initial, final = 0.150035 2.7556e-11 Force max component initial, final = 0.100363 1.43036e-11 Final line search alpha, max atom move = 1 1.43036e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67261 | 0.67261 | 0.67261 | 0.0 | 87.20 Neigh | 0.0097106 | 0.0097106 | 0.0097106 | 0.0 | 1.26 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 3.89 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.0581 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 735695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735695 -389.15274 -389.15274 225.23491 -119.51115 2.5515077 792.66437 -389.15274 0 735700 -389.15695 -389.15695 -360.55471 -341.9823 -303.93981 -435.74201 -389.15695 0 735800 -389.15914 -389.15914 -11.682533 -13.809056 -5.5920108 -15.646533 -389.15914 0 735900 -389.15915 -389.15915 0.045091873 0.025248327 0.018758493 0.091268798 -389.15915 0 736000 -389.15915 -389.15915 -0.12212119 -0.15136396 -0.1431972 -0.0718024 -389.15915 0 736100 -389.15915 -389.15915 -0.0055575332 -0.064255295 0.10815099 -0.060568296 -389.15915 0 736200 -389.15915 -389.15915 -0.0095256913 0.020008433 0.00053685863 -0.049122366 -389.15915 0 736300 -389.15915 -389.15915 -0.00095444103 -0.0014737229 -0.00094507231 -0.00044452785 -389.15915 0 736400 -389.15915 -389.15915 -1.1908744e-07 4.1189204e-07 -8.164939e-07 4.7339549e-08 -389.15915 0 736500 -389.15915 -389.15915 -9.5892156e-08 -1.0839062e-07 -1.1097643e-07 -6.8309424e-08 -389.15915 0 736546 -389.15915 -389.15915 -2.84973e-08 -3.8862615e-08 -3.2502736e-08 -1.4126548e-08 -389.15915 0 Loop time of 1.28885 on 1 procs for 851 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152737387 -389.159145873 -389.159145873 Force two-norm initial, final = 1.01926 7.01829e-11 Force max component initial, final = 0.959013 4.70427e-11 Final line search alpha, max atom move = 1 4.70427e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 79.85 Neigh | 0.044742 | 0.044742 | 0.044742 | 0.0 | 3.47 Comm | 0.052187 | 0.052187 | 0.052187 | 0.0 | 4.05 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1616 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 736546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736546 -389.08566 -389.08566 193.91336 -125.30868 11.363141 695.68561 -389.08566 0 736600 -389.09047 -389.09047 47.693928 27.642203 64.467661 50.971919 -389.09047 0 736700 -389.09063 -389.09063 -6.7563608 -7.7701143 -3.8031552 -8.695813 -389.09063 0 736800 -389.09063 -389.09063 -0.40101237 -2.2183352 0.65700465 0.35829349 -389.09063 0 736900 -389.09063 -389.09063 -0.13960263 -0.35704929 0.0029880911 -0.064746684 -389.09063 0 737000 -389.09063 -389.09063 -0.077711359 -0.27227481 0.0019161415 0.037224594 -389.09063 0 737100 -389.09063 -389.09063 0.0043125089 0.0050693927 -0.00037365087 0.0082417849 -389.09063 0 737200 -389.09063 -389.09063 0.00011722944 2.1297794e-05 0.00010698906 0.00022340147 -389.09063 0 737300 -389.09063 -389.09063 5.8265329e-08 1.9783814e-08 8.6518553e-08 6.8493619e-08 -389.09063 0 737374 -389.09063 -389.09063 -2.3052083e-08 -4.2441237e-08 -6.493093e-09 -2.0221919e-08 -389.09063 0 Loop time of 0.708885 on 1 procs for 828 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085658324 -389.09063142 -389.09063142 Force two-norm initial, final = 0.898453 5.90046e-11 Force max component initial, final = 0.842037 5.13934e-11 Final line search alpha, max atom move = 1 5.13934e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53681 | 0.53681 | 0.53681 | 0.0 | 75.73 Neigh | 0.083241 | 0.083241 | 0.083241 | 0.0 | 11.74 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 2.74 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.11 Other | | 0.06842 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 737374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737374 -389.02697 -389.02697 183.78976 -77.971489 23.010844 606.32992 -389.02697 0 737400 -389.03042 -389.03042 120.22535 172.34474 143.81682 44.514486 -389.03042 0 737500 -389.03078 -389.03078 3.1661972 2.3761451 4.030835 3.0916113 -389.03078 0 737600 -389.03079 -389.03079 -0.89251628 -0.70756068 -0.91071679 -1.0592714 -389.03079 0 737700 -389.03079 -389.03079 -0.51568397 -0.51729171 -0.022542645 -1.0072176 -389.03079 0 737800 -389.03079 -389.03079 0.084567491 0.001401061 0.00053844813 0.25176296 -389.03079 0 737900 -389.03079 -389.03079 -0.034867212 -0.0034742895 -0.051324602 -0.049802743 -389.03079 0 738000 -389.03079 -389.03079 0.094558654 -0.0091214056 0.025223424 0.26757394 -389.03079 0 738100 -389.03079 -389.03079 -0.0056659304 -0.009894777 -0.00067359077 -0.0064294235 -389.03079 0 738200 -389.03079 -389.03079 -0.0001837101 -9.6042319e-05 -8.0770765e-05 -0.00037431722 -389.03079 0 738300 -389.03079 -389.03079 -3.4784733e-08 -1.6913448e-07 -2.1715879e-07 2.8193908e-07 -389.03079 0 738400 -389.03079 -389.03079 1.3407516e-09 7.9562196e-10 6.2655265e-10 2.6000801e-09 -389.03079 0 738424 -389.03079 -389.03079 -5.7882646e-09 -3.2038571e-09 -8.6852289e-09 -5.4757077e-09 -389.03079 0 Loop time of 1.59483 on 1 procs for 1050 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026969404 -389.030793364 -389.030793364 Force two-norm initial, final = 0.777526 1.37555e-11 Force max component initial, final = 0.73416 1.05197e-11 Final line search alpha, max atom move = 1 1.05197e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 81.52 Neigh | 0.036545 | 0.036545 | 0.036545 | 0.0 | 2.29 Comm | 0.077178 | 0.077178 | 0.077178 | 0.0 | 4.84 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0051203 | 0.0051203 | 0.0051203 | 0.0 | 0.32 Other | | 0.1757 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 738424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738424 -388.97877 -388.97877 181.40249 -3.7484559 29.800405 518.15551 -388.97877 0 738500 -388.98159 -388.98159 18.980625 -13.05828 89.864025 -19.86387 -388.98159 0 738600 -388.98162 -388.98162 -1.6440758 2.8489552 -1.2888284 -6.4923542 -388.98162 0 738700 -388.98162 -388.98162 -0.16649928 1.1198204 -0.12422658 -1.4950916 -388.98162 0 738800 -388.98162 -388.98162 0.021090057 0.1092153 -0.022972562 -0.022972566 -388.98162 0 738900 -388.98162 -388.98162 -0.076582347 0.043659547 -0.2420161 -0.031390486 -388.98162 0 739000 -388.98162 -388.98162 -0.029830313 -0.028775261 -0.026162583 -0.034553096 -388.98162 0 739100 -388.98162 -388.98162 -0.0023073005 -0.002986367 -0.0011481611 -0.0027873733 -388.98162 0 739200 -388.98162 -388.98162 -1.4153089e-06 5.8435351e-05 1.2983574e-05 -7.5664852e-05 -388.98162 0 739300 -388.98162 -388.98162 1.073587e-07 1.6301224e-07 7.5363601e-08 8.3700273e-08 -388.98162 0 739327 -388.98162 -388.98162 -2.4121828e-09 -1.530558e-09 -8.6388904e-09 2.9329001e-09 -388.98162 0 Loop time of 1.36423 on 1 procs for 903 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978773301 -388.981619482 -388.981619482 Force two-norm initial, final = 0.659418 1.38589e-11 Force max component initial, final = 0.627623 1.04674e-11 Final line search alpha, max atom move = 1 1.04674e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 77.74 Neigh | 0.081266 | 0.081266 | 0.081266 | 0.0 | 5.96 Comm | 0.035953 | 0.035953 | 0.035953 | 0.0 | 2.64 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.020937 | 0.020937 | 0.020937 | 0.0 | 1.53 Other | | 0.1653 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739327 -388.94297 -388.94297 170.25594 63.029684 25.341513 422.39663 -388.94297 0 739400 -388.94486 -388.94486 -13.415915 -8.2356856 -15.041417 -16.970643 -388.94486 0 739500 -388.94492 -388.94492 -0.66204377 -0.3414973 -1.0653004 -0.57933361 -388.94492 0 739600 -388.94492 -388.94492 0.0083290649 0.068798296 0.051535952 -0.095347054 -388.94492 0 739700 -388.94492 -388.94492 0.0081004395 0.017738205 0.010052729 -0.003489616 -388.94492 0 739751 -388.94492 -388.94492 -0.0010857268 -0.0005812348 -0.001277881 -0.0013980648 -388.94492 0 Loop time of 0.317717 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.942972675 -388.944920895 -388.944920895 Force two-norm initial, final = 0.542384 2.57812e-06 Force max component initial, final = 0.511815 1.69412e-06 Final line search alpha, max atom move = 1 1.69412e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24891 | 0.24891 | 0.24891 | 0.0 | 78.34 Neigh | 0.029671 | 0.029671 | 0.029671 | 0.0 | 9.34 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.12 Other | | 0.02782 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739751 -388.92043 -388.92043 148.1459 110.19268 15.701569 318.54343 -388.92043 0 739800 -388.92152 -388.92152 64.036328 113.15479 -15.67032 94.624519 -388.92152 0 739900 -388.92157 -388.92157 -2.4816091 -1.7750214 -1.2834637 -4.3863423 -388.92157 0 740000 -388.92157 -388.92157 -0.50642448 -0.75009186 -0.55262205 -0.21655954 -388.92157 0 740100 -388.92157 -388.92157 0.088584308 0.1517124 0.19703572 -0.082995193 -388.92157 0 740200 -388.92157 -388.92157 -0.066889855 -0.058661148 -0.040247791 -0.10176063 -388.92157 0 740300 -388.92157 -388.92157 -0.0062800349 -0.026131007 -0.013052994 0.020343896 -388.92157 0 740400 -388.92157 -388.92157 0.003054671 0.00073898054 0.0029591248 0.0054659078 -388.92157 0 740414 -388.92157 -388.92157 -0.00051599432 -0.0062943165 0.0058294377 -0.0010831041 -388.92157 0 Loop time of 0.826179 on 1 procs for 663 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920426652 -388.921572155 -388.921572155 Force two-norm initial, final = 0.425741 1.05622e-05 Force max component initial, final = 0.386104 7.6309e-06 Final line search alpha, max atom move = 1 7.6309e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6991 | 0.6991 | 0.6991 | 0.0 | 84.62 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.16 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.09182 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 740414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740414 -388.90973 -388.90973 104.36427 106.41326 6.2859713 200.39357 -388.90973 0 740500 -388.91019 -388.91019 -3.5355176 -2.7854533 -4.3406749 -3.4804245 -388.91019 0 740600 -388.91019 -388.91019 0.23473016 0.11742285 0.4799263 0.10684134 -388.91019 0 740700 -388.91019 -388.91019 0.019573542 0.050954443 0.035963926 -0.028197743 -388.91019 0 740800 -388.91019 -388.91019 -3.2133356e-05 2.6096418e-05 4.5939626e-05 -0.00016843611 -388.91019 0 740900 -388.91019 -388.91019 -9.1851065e-07 -2.1603977e-06 2.212766e-07 -8.1641083e-07 -388.91019 0 740954 -388.91019 -388.91019 -2.6945394e-08 -2.1767523e-08 -3.4265217e-08 -2.4803443e-08 -388.91019 0 Loop time of 0.843773 on 1 procs for 540 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909729596 -388.910194756 -388.910194756 Force two-norm initial, final = 0.284775 5.81034e-11 Force max component initial, final = 0.242964 4.15527e-11 Final line search alpha, max atom move = 1 4.15527e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66103 | 0.66103 | 0.66103 | 0.0 | 78.34 Neigh | 0.03658 | 0.03658 | 0.03658 | 0.0 | 4.34 Comm | 0.061753 | 0.061753 | 0.061753 | 0.0 | 7.32 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.08378 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 740954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740954 -388.9069 -388.9069 38.274268 45.090939 -3.4441787 73.176043 -388.9069 0 741000 -388.90696 -388.90696 -2.9498783 6.1183953 2.2249988 -17.193029 -388.90696 0 741100 -388.90697 -388.90697 -0.12747491 -0.16775662 -0.12948521 -0.085182883 -388.90697 0 741200 -388.90697 -388.90697 -0.010702788 -0.042664741 0.041895197 -0.031338821 -388.90697 0 741300 -388.90697 -388.90697 -0.013259694 -0.047382421 0.052077463 -0.044474123 -388.90697 0 741400 -388.90697 -388.90697 -0.00070076601 0.0027169479 -0.0026091254 -0.0022101205 -388.90697 0 741500 -388.90697 -388.90697 -7.5555164e-05 -0.00012958321 -0.00010584078 8.7584987e-06 -388.90697 0 741600 -388.90697 -388.90697 1.1076365e-07 1.4385207e-06 -1.4656909e-06 3.5946117e-07 -388.90697 0 741700 -388.90697 -388.90697 -7.1776706e-08 -7.4203251e-08 -1.2912751e-07 -1.199936e-08 -388.90697 0 741716 -388.90697 -388.90697 -1.4691391e-09 -9.6922028e-09 9.8035108e-10 4.3044343e-09 -388.90697 0 Loop time of 0.842073 on 1 procs for 762 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906904811 -388.906965793 -388.906965793 Force two-norm initial, final = 0.107419 1.59894e-11 Force max component initial, final = 0.0887382 1.17539e-11 Final line search alpha, max atom move = 1 1.17539e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72159 | 0.72159 | 0.72159 | 0.0 | 85.69 Neigh | 0.0062866 | 0.0062866 | 0.0062866 | 0.0 | 0.75 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 1.95 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.08 Other | | 0.09691 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 741716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741716 -388.90946 -388.90946 -26.566927 -17.87058 -14.038907 -47.791293 -388.90946 0 741800 -388.90949 -388.90949 0.01617396 0.21783002 -0.35580404 0.18649591 -388.90949 0 741900 -388.90949 -388.90949 0.06126786 0.031033169 0.06573053 0.087039881 -388.90949 0 742000 -388.90949 -388.90949 -0.0012110498 0.01181037 -0.0029020895 -0.01254143 -388.90949 0 742100 -388.90949 -388.90949 -0.0033103861 -0.0029261456 -0.0029449275 -0.0040600852 -388.90949 0 742200 -388.90949 -388.90949 -1.4795289e-06 -8.0999753e-07 -1.0627001e-06 -2.5658891e-06 -388.90949 0 742300 -388.90949 -388.90949 -4.5283754e-09 -2.1578983e-10 -1.4915727e-08 1.5463908e-09 -388.90949 0 742400 -388.90949 -388.90949 -3.6034969e-10 4.0224636e-10 1.3735237e-09 -2.8568192e-09 -388.90949 0 742479 -388.90949 -388.90949 1.5920219e-10 -9.9759523e-10 1.7708693e-10 1.2981149e-09 -388.90949 0 Loop time of 0.619871 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909456618 -388.909489267 -388.909489267 Force two-norm initial, final = 0.0671172 2.47893e-12 Force max component initial, final = 0.057959 1.57427e-12 Final line search alpha, max atom move = 1 1.57427e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53106 | 0.53106 | 0.53106 | 0.0 | 85.67 Neigh | 0.0064936 | 0.0064936 | 0.0064936 | 0.0 | 1.05 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 3.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.13 Other | | 0.06263 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 742479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742479 -388.91941 -388.91941 -91.524592 -76.016094 -25.225542 -173.33214 -388.91941 0 742500 -388.91972 -388.91972 -9.2306467 -0.88318521 -20.804767 -6.0039875 -388.91972 0 742600 -388.91979 -388.91979 -1.9599656 -3.6470233 -2.2565711 0.023697676 -388.91979 0 742700 -388.91979 -388.91979 0.012102663 0.011440254 0.011276326 0.013591409 -388.91979 0 742800 -388.91979 -388.91979 5.7843553e-06 -0.00073234948 0.00025164828 0.00049805427 -388.91979 0 742900 -388.91979 -388.91979 -3.8475526e-05 -1.8589258e-05 -6.3314047e-05 -3.3523273e-05 -388.91979 0 743000 -388.91979 -388.91979 1.5597875e-09 7.6177892e-09 -4.1538389e-09 1.2154122e-09 -388.91979 0 743027 -388.91979 -388.91979 1.1205315e-08 2.3564505e-08 8.1740305e-09 1.8774101e-09 -388.91979 0 Loop time of 0.78829 on 1 procs for 548 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919409003 -388.919793525 -388.919793525 Force two-norm initial, final = 0.240442 3.25305e-11 Force max component initial, final = 0.210198 2.85727e-11 Final line search alpha, max atom move = 1 2.85727e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6649 | 0.6649 | 0.6649 | 0.0 | 84.35 Neigh | 0.029663 | 0.029663 | 0.029663 | 0.0 | 3.76 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 1.93 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.07778 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 75 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 : 743027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743027 -388.94078 -388.94078 -142.39886 -94.202669 -35.969649 -297.02428 -388.94078 0 743100 -388.94179 -388.94179 -14.704836 -15.032585 -10.053577 -19.028346 -388.94179 0 743200 -388.94185 -388.94185 0.54024874 0.49775424 1.1388463 -0.015854311 -388.94185 0 743300 -388.94185 -388.94185 0.13864247 -0.11135497 0.20292 0.32436239 -388.94185 0 743400 -388.94185 -388.94185 -0.024108699 -0.048792368 -0.0033563467 -0.020177382 -388.94185 0 743500 -388.94185 -388.94185 -0.13099579 -0.15275039 -0.17776276 -0.06247423 -388.94185 0 743600 -388.94185 -388.94185 -0.0022216608 -0.0050174448 -0.0071512875 0.0055037498 -388.94185 0 743700 -388.94185 -388.94185 -0.0036675924 -0.0075983765 -0.00097108773 -0.002433313 -388.94185 0 743800 -388.94185 -388.94185 0.00015246509 -0.0010152401 0.0010077999 0.00046483548 -388.94185 0 743900 -388.94185 -388.94185 4.4730276e-07 4.0290816e-07 1.9995938e-07 7.3904074e-07 -388.94185 0 743908 -388.94185 -388.94185 3.6297892e-08 -8.5103932e-08 -8.5154974e-08 2.7915258e-07 -388.94185 0 Loop time of 1.17415 on 1 procs for 881 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.940782755 -388.941847827 -388.941847827 Force two-norm initial, final = 0.395198 5.63474e-10 Force max component initial, final = 0.360135 3.38443e-10 Final line search alpha, max atom move = 1 3.38443e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94728 | 0.94728 | 0.94728 | 0.0 | 80.68 Neigh | 0.08178 | 0.08178 | 0.08178 | 0.0 | 6.97 Comm | 0.033647 | 0.033647 | 0.033647 | 0.0 | 2.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.1104 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 91 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 : 743908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743908 -388.97551 -388.97551 -166.91794 -57.95671 -45.304056 -397.49305 -388.97551 0 744000 -388.97731 -388.97731 13.390057 36.114994 -8.414175 12.469353 -388.97731 0 744100 -388.97734 -388.97734 -0.47795809 2.6534632 -2.2231999 -1.8641377 -388.97734 0 744200 -388.97735 -388.97735 1.9144643 4.0228982 -1.116677 2.8371718 -388.97735 0 744300 -388.97735 -388.97735 -0.13737091 -0.27300221 -0.10598564 -0.033124875 -388.97735 0 744400 -388.97735 -388.97735 -0.21445028 -0.09369472 -0.41406908 -0.13558705 -388.97735 0 744500 -388.97735 -388.97735 -0.20145523 -0.19016215 -0.21779601 -0.19640752 -388.97735 0 744600 -388.97735 -388.97735 -0.1235965 -0.16595553 -0.1890399 -0.015794063 -388.97735 0 744700 -388.97735 -388.97735 0.050551253 0.095113652 0.068261909 -0.011721801 -388.97735 0 744800 -388.97735 -388.97735 -0.00074202754 4.1198179e-05 -0.00091197949 -0.0013553013 -388.97735 0 744900 -388.97735 -388.97735 1.9997711e-05 1.3105983e-05 -2.6767051e-05 7.3654201e-05 -388.97735 0 745000 -388.97735 -388.97735 4.1445702e-08 5.8731512e-08 1.482846e-07 -8.2679006e-08 -388.97735 0 745029 -388.97735 -388.97735 -2.7006266e-06 -3.2327331e-06 -2.3312365e-06 -2.5379102e-06 -388.97735 0 Loop time of 0.843628 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975505411 -388.977346374 -388.977346374 Force two-norm initial, final = 0.510856 5.73286e-09 Force max component initial, final = 0.481815 3.91734e-09 Final line search alpha, max atom move = 1 3.91734e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69262 | 0.69262 | 0.69262 | 0.0 | 82.10 Neigh | 0.044455 | 0.044455 | 0.044455 | 0.0 | 5.27 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 3.20 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.13 Other | | 0.07828 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 745029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745029 -389.02248 -389.02248 -168.27858 9.9660365 -50.058817 -464.74296 -389.02248 0 745100 -389.02499 -389.02499 -3.9600431 -1.626204 -6.3044843 -3.9494412 -389.02499 0 745200 -389.02503 -389.02503 0.22954988 0.045090436 -0.10676577 0.75032499 -389.02503 0 745300 -389.02503 -389.02503 0.012527471 0.072670252 -0.080378592 0.045290754 -389.02503 0 745400 -389.02503 -389.02503 0.011036288 0.038950943 -0.013295776 0.0074536977 -389.02503 0 745500 -389.02503 -389.02503 1.9225688e-06 -3.7212023e-05 0.00011722945 -7.424972e-05 -389.02503 0 745600 -389.02503 -389.02503 -1.08469e-06 -2.7374141e-06 9.9127261e-07 -1.5079285e-06 -389.02503 0 745700 -389.02503 -389.02503 3.4740698e-08 4.8891457e-08 1.7169196e-08 3.8161441e-08 -389.02503 0 745764 -389.02503 -389.02503 6.6728855e-10 -3.6167422e-10 1.8250821e-09 5.3845781e-10 -389.02503 0 Loop time of 0.647582 on 1 procs for 735 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022475815 -389.025026018 -389.025026018 Force two-norm initial, final = 0.593359 3.9061e-12 Force max component initial, final = 0.563145 2.21088e-12 Final line search alpha, max atom move = 1 2.21088e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55406 | 0.55406 | 0.55406 | 0.0 | 85.56 Neigh | 0.023766 | 0.023766 | 0.023766 | 0.0 | 3.67 Comm | 0.017405 | 0.017405 | 0.017405 | 0.0 | 2.69 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05152 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 745764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745764 -389.07891 -389.07891 -158.22605 88.127083 -44.336374 -518.46886 -389.07891 0 745800 -389.0819 -389.0819 8.0081238 11.938709 6.0241634 6.061499 -389.0819 0 745900 -389.08217 -389.08217 -0.53298115 1.3521822 -1.7511839 -1.1999417 -389.08217 0 746000 -389.08217 -389.08217 -0.86619504 -0.38884983 -0.44665752 -1.7630778 -389.08217 0 746100 -389.08217 -389.08217 -0.21691345 -0.40022489 -0.39910036 0.1485849 -389.08217 0 746200 -389.08217 -389.08217 -0.74841804 -0.91935585 0.086801008 -1.4126993 -389.08217 0 746300 -389.08217 -389.08217 -0.050077089 -0.029276501 -0.14197203 0.021017269 -389.08217 0 746400 -389.08217 -389.08217 -0.0060335261 0.0011100827 -0.014928014 -0.0042826472 -389.08217 0 746431 -389.08217 -389.08217 0.0093433957 0.010691686 -0.0030364445 0.020374946 -389.08217 0 Loop time of 0.535593 on 1 procs for 667 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078913705 -389.082172597 -389.082172597 Force two-norm initial, final = 0.67117 3.00046e-05 Force max component initial, final = 0.628036 2.46809e-05 Final line search alpha, max atom move = 1 2.46809e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42768 | 0.42768 | 0.42768 | 0.0 | 79.85 Neigh | 0.034722 | 0.034722 | 0.034722 | 0.0 | 6.48 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 5.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.11 Other | | 0.0443 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746431 -389.1419 -389.1419 -167.39008 133.75148 -33.348091 -602.57363 -389.1419 0 746500 -389.14609 -389.14609 -13.813723 -38.238371 15.713681 -18.916478 -389.14609 0 746600 -389.1462 -389.1462 3.1069593 -7.67408 0.73213568 16.262822 -389.1462 0 746700 -389.14622 -389.14622 2.9359114 0.90798641 6.7298617 1.1698861 -389.14622 0 746800 -389.14622 -389.14622 0.77040593 4.3302559 -0.7749891 -1.244049 -389.14622 0 746900 -389.14622 -389.14622 0.067403613 0.061753937 0.19876822 -0.058311315 -389.14622 0 747000 -389.14622 -389.14622 0.0022461608 -0.0018606284 0.0023550044 0.0062441063 -389.14622 0 747100 -389.14622 -389.14622 0.00093771914 0.0023400837 -0.00013671192 0.00060978569 -389.14622 0 747200 -389.14622 -389.14622 6.6524414e-06 3.3530684e-06 1.1474901e-05 5.1293551e-06 -389.14622 0 747300 -389.14622 -389.14622 2.6302115e-07 3.4350656e-07 8.2341837e-07 -3.7786149e-07 -389.14622 0 747386 -389.14622 -389.14622 5.692876e-08 2.4723946e-08 4.0046748e-08 1.0601559e-07 -389.14622 0 Loop time of 0.983675 on 1 procs for 955 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141903666 -389.146216575 -389.146216575 Force two-norm initial, final = 0.783911 1.40808e-10 Force max component initial, final = 0.729676 1.28382e-10 Final line search alpha, max atom move = 1 1.28382e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75844 | 0.75844 | 0.75844 | 0.0 | 77.10 Neigh | 0.099153 | 0.099153 | 0.099153 | 0.0 | 10.08 Comm | 0.056121 | 0.056121 | 0.056121 | 0.0 | 5.71 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.09 Other | | 0.06888 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 142 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 : 747386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747386 -389.21066 -389.21066 -223.17083 114.53079 -24.791279 -759.25202 -389.21066 0 747400 -389.21557 -389.21557 44.568492 -28.599824 51.964372 110.34093 -389.21557 0 747500 -389.21692 -389.21692 -0.24561238 5.1001657 -29.401029 23.564026 -389.21692 0 747600 -389.21695 -389.21695 -5.8043741 -2.9073155 -9.2272283 -5.2785784 -389.21695 0 747700 -389.21695 -389.21695 2.1424754 1.236398 3.4747093 1.716319 -389.21695 0 747800 -389.21695 -389.21695 0.031201169 0.011020121 -0.065325301 0.14790869 -389.21695 0 747849 -389.21695 -389.21695 -0.038838551 -0.035913609 -0.073113355 -0.0074886886 -389.21695 0 Loop time of 0.405519 on 1 procs for 463 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 = -389.210656119 -389.21695453 -389.21695453 Force two-norm initial, final = 0.96776 0.000136064 Force max component initial, final = 0.919075 8.84686e-05 Final line search alpha, max atom move = 1 8.84686e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30651 | 0.30651 | 0.30651 | 0.0 | 75.59 Neigh | 0.050059 | 0.050059 | 0.050059 | 0.0 | 12.34 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 3.45 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03437 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 144 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 : 747849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747849 -389.28842 -389.28842 -321.49526 36.459589 -25.07231 -975.87307 -389.28842 0 747900 -389.29751 -389.29751 -131.03083 -145.64584 -144.21708 -103.22958 -389.29751 0 748000 -389.29795 -389.29795 0.053445761 -3.2534662 2.0696709 1.3441327 -389.29795 0 748100 -389.29797 -389.29797 0.56907644 1.4396369 -1.4132639 1.6808564 -389.29797 0 748200 -389.29797 -389.29797 -0.21126565 -0.48015566 0.23003428 -0.38367556 -389.29797 0 748300 -389.29797 -389.29797 -0.0027859869 0.055124735 -0.056754902 -0.0067277941 -389.29797 0 748400 -389.29797 -389.29797 0.12101762 0.12412353 0.12621573 0.11271359 -389.29797 0 748499 -389.29797 -389.29797 -0.034662635 -0.068547555 -0.0073235433 -0.028116806 -389.29797 0 Loop time of 0.618794 on 1 procs for 650 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288423338 -389.297970482 -389.297970482 Force two-norm initial, final = 1.22228 0.000105992 Force max component initial, final = 1.18073 8.28742e-05 Final line search alpha, max atom move = 1 8.28742e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48951 | 0.48951 | 0.48951 | 0.0 | 79.11 Neigh | 0.049448 | 0.049448 | 0.049448 | 0.0 | 7.99 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.06164 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 748499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748499 -389.3808 -389.3808 -407.38389 -41.988233 -27.356983 -1152.8065 -389.3808 0 748500 -389.38124 -389.38124 165.8073 242.92083 242.0365 12.464571 -389.38124 0 748600 -389.39316 -389.39316 -117.52665 -176.3121 -82.676534 -93.591322 -389.39316 0 748700 -389.39337 -389.39337 -5.924776 4.8925627 -10.145617 -12.521273 -389.39337 0 748800 -389.39339 -389.39339 -0.10249393 -0.59546047 1.3209845 -1.0330058 -389.39339 0 748900 -389.39339 -389.39339 0.25110644 0.34033739 -0.22776422 0.64074615 -389.39339 0 749000 -389.39339 -389.39339 0.0030188492 0.029277025 -0.055765578 0.0355451 -389.39339 0 749080 -389.39339 -389.39339 0.0015474383 0.0076171629 -0.0033042598 0.00032941195 -389.39339 0 Loop time of 0.812232 on 1 procs for 581 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380801964 -389.393387649 -389.393387649 Force two-norm initial, final = 1.43926 1.70349e-05 Force max component initial, final = 1.39388 9.20202e-06 Final line search alpha, max atom move = 1 9.20202e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63332 | 0.63332 | 0.63332 | 0.0 | 77.97 Neigh | 0.069702 | 0.069702 | 0.069702 | 0.0 | 8.58 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.77 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.08602 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 187 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749080 -389.48863 -389.48863 -453.35765 -109.84582 -31.582313 -1218.6448 -389.48863 0 749100 -389.49975 -389.49975 -78.329417 -3.34802 -37.010272 -194.62996 -389.49975 0 749200 -389.50188 -389.50188 -76.375082 -68.99646 -46.73031 -113.39848 -389.50188 0 749300 -389.50226 -389.50226 -2.8095768 -7.4768256 0.5282881 -1.4801929 -389.50226 0 749400 -389.50226 -389.50226 3.4996077 -1.4339951 2.8633507 9.0694673 -389.50226 0 749500 -389.50227 -389.50227 0.094840191 0.22087732 0.088479725 -0.024836471 -389.50227 0 749600 -389.50227 -389.50227 0.0011968336 0.0068100073 -0.0065698857 0.0033503792 -389.50227 0 749700 -389.50227 -389.50227 0.0011063882 0.0020615615 0.0017642237 -0.00050662059 -389.50227 0 749740 -389.50227 -389.50227 0.00075304237 -0.001431541 0.002284334 0.0014063341 -389.50227 0 Loop time of 0.950216 on 1 procs for 660 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488632269 -389.502265329 -389.502265329 Force two-norm initial, final = 1.52712 5.25462e-06 Force max component initial, final = 1.47231 2.75781e-06 Final line search alpha, max atom move = 1 2.75781e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68476 | 0.68476 | 0.68476 | 0.0 | 72.06 Neigh | 0.12141 | 0.12141 | 0.12141 | 0.0 | 12.78 Comm | 0.035133 | 0.035133 | 0.035133 | 0.0 | 3.70 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.1081 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 192 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 : 749740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749740 -389.60486 -389.60486 -451.36099 -163.02569 -14.601082 -1176.4562 -389.60486 0 749800 -389.61677 -389.61677 -3.003952 -46.955171 -13.940917 51.884232 -389.61677 0 749900 -389.61728 -389.61728 -1.3101388 -1.7648157 -0.87260955 -1.292991 -389.61728 0 750000 -389.61728 -389.61728 -0.0977279 -0.10353754 -0.043484767 -0.1461614 -389.61728 0 750100 -389.61728 -389.61728 0.00061983977 0.034655182 -0.027837256 -0.0049584067 -389.61728 0 750200 -389.61728 -389.61728 0.00013549359 6.2095985e-06 0.0017578112 -0.00135754 -389.61728 0 750300 -389.61728 -389.61728 0.00029066867 0.00025780804 0.000599822 1.4375975e-05 -389.61728 0 750400 -389.61728 -389.61728 6.7482245e-07 -2.734959e-06 2.6813356e-06 2.0780907e-06 -389.61728 0 750497 -389.61728 -389.61728 2.1394005e-08 1.9541174e-08 2.4403309e-08 2.0237531e-08 -389.61728 0 Loop time of 0.927661 on 1 procs for 757 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.604860552 -389.617281767 -389.617281767 Force two-norm initial, final = 1.48393 7.84151e-11 Force max component initial, final = 1.42021 2.94398e-11 Final line search alpha, max atom move = 1 2.94398e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75307 | 0.75307 | 0.75307 | 0.0 | 81.18 Neigh | 0.040676 | 0.040676 | 0.040676 | 0.0 | 4.38 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.1119 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 750497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750497 -389.71616 -389.71616 -389.31185 -194.14007 46.178329 -1019.9738 -389.71616 0 750500 -389.71767 -389.71767 248.22655 176.44474 -793.13516 1361.3701 -389.71767 0 750600 -389.72526 -389.72526 -4.4491144 4.2749877 -5.8701171 -11.752214 -389.72526 0 750700 -389.72531 -389.72531 -1.8861285 -2.9434139 -1.5620503 -1.1529212 -389.72531 0 750800 -389.72531 -389.72531 0.1920126 0.61248675 0.024107035 -0.060555973 -389.72531 0 750900 -389.72531 -389.72531 0.0012628773 -0.0010351055 0.0032618953 0.0015618421 -389.72531 0 750929 -389.72531 -389.72531 -0.0016653139 -0.00026630411 -0.0043632202 -0.0003664175 -389.72531 0 Loop time of 0.575435 on 1 procs for 432 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.71615529 -389.725309067 -389.725309067 Force two-norm initial, final = 1.30012 7.51439e-06 Force max component initial, final = 1.23043 5.26055e-06 Final line search alpha, max atom move = 1 5.26055e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4364 | 0.4364 | 0.4364 | 0.0 | 75.84 Neigh | 0.066988 | 0.066988 | 0.066988 | 0.0 | 11.64 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 2.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.05608 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750929 -389.80616 -389.80616 -293.65539 -231.31517 127.36888 -777.01987 -389.80616 0 751000 -389.81115 -389.81115 -12.516318 23.807996 -28.045959 -33.310992 -389.81115 0 751100 -389.81132 -389.81132 1.0099652 10.806228 -5.3423887 -2.4339431 -389.81132 0 751200 -389.81133 -389.81133 -3.5562465 -1.5887117 -4.8539134 -4.2261145 -389.81133 0 751300 -389.81133 -389.81133 0.2763107 0.92233135 0.1853804 -0.27877964 -389.81133 0 751400 -389.81133 -389.81133 -0.063169915 0.045869852 -0.10091401 -0.13446559 -389.81133 0 751500 -389.81133 -389.81133 -0.0042955901 -0.0018842636 -0.00036162077 -0.010640886 -389.81133 0 751600 -389.81133 -389.81133 -0.00060327166 -0.0012707816 -0.0020162481 0.0014772147 -389.81133 0 751607 -389.81133 -389.81133 -0.0006016502 0.00049508121 0.0016650909 -0.0039651227 -389.81133 0 Loop time of 1.16939 on 1 procs for 678 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.80615654 -389.811331855 -389.811331855 Force two-norm initial, final = 1.02505 1.04704e-05 Force max component initial, final = 0.936842 4.78096e-06 Final line search alpha, max atom move = 1 4.78096e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.944 | 0.944 | 0.944 | 0.0 | 80.73 Neigh | 0.090163 | 0.090163 | 0.090163 | 0.0 | 7.71 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 1.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.113 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 164 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 : 751607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751607 -389.86201 -389.86201 -187.97481 -281.40036 202.94369 -485.46775 -389.86201 0 751700 -389.86391 -389.86391 -10.465384 -22.823757 -0.11387273 -8.4585227 -389.86391 0 751800 -389.86393 -389.86393 -0.40513081 -0.46854386 -0.42603974 -0.32080882 -389.86393 0 751900 -389.86393 -389.86393 -0.1781201 -0.19828261 -0.19303729 -0.14304041 -389.86393 0 752000 -389.86393 -389.86393 -0.14965634 -0.17088962 -0.16414422 -0.11393518 -389.86393 0 752100 -389.86393 -389.86393 -0.0018602508 -0.0049785599 -0.00046975505 -0.00013243753 -389.86393 0 752179 -389.86393 -389.86393 -0.00019382966 -0.00049952719 0.00014014708 -0.00022210886 -389.86393 0 Loop time of 0.9122 on 1 procs for 572 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.862011914 -389.86392804 -389.86392804 Force two-norm initial, final = 0.737556 6.87481e-07 Force max component initial, final = 0.585108 6.02006e-07 Final line search alpha, max atom move = 1 6.02006e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74761 | 0.74761 | 0.74761 | 0.0 | 81.96 Neigh | 0.030203 | 0.030203 | 0.030203 | 0.0 | 3.31 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 3.07 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.06 Other | | 0.1057 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 752179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752179 -389.87861 -389.87861 -78.975937 -322.88148 260.72369 -174.77002 -389.87861 0 752200 -389.87884 -389.87884 27.725728 19.794316 28.470165 34.912704 -389.87884 0 752300 -389.87887 -389.87887 -0.79924629 -0.85187813 -0.83927761 -0.70658313 -389.87887 0 752400 -389.87887 -389.87887 0.014448618 0.056328002 -0.011286541 -0.0016956067 -389.87887 0 752500 -389.87887 -389.87887 -0.002089133 -0.0058356624 -0.0048765414 0.0044448049 -389.87887 0 752600 -389.87887 -389.87887 2.1077344e-06 4.4352798e-05 6.3560444e-05 -0.00010159004 -389.87887 0 752688 -389.87887 -389.87887 -3.2307676e-07 3.0100072e-08 -2.9715526e-07 -7.0217508e-07 -389.87887 0 Loop time of 0.886465 on 1 procs for 509 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.878605109 -389.878867568 -389.878867568 Force two-norm initial, final = 0.544814 1.12271e-09 Force max component initial, final = 0.389068 8.46112e-10 Final line search alpha, max atom move = 1 8.46112e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7506 | 0.7506 | 0.7506 | 0.0 | 84.67 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.12 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 1.56 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.1026 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752688 -389.85968 -389.85968 29.455803 -329.02397 293.7389 123.65248 -389.85968 0 752700 -389.85992 -389.85992 -3.4138494 -4.7232576 -3.5292846 -1.989006 -389.85992 0 752800 -389.85995 -389.85995 -1.2202808 -1.2850719 -1.7222102 -0.6535604 -389.85995 0 752900 -389.85995 -389.85995 0.28661965 0.0842415 0.86650089 -0.090883434 -389.85995 0 753000 -389.85995 -389.85995 -0.038954492 -0.18098074 -0.22385645 0.28797372 -389.85995 0 753062 -389.85995 -389.85995 -0.0014595766 0.00063943994 -0.0047924263 -0.00022574356 -389.85995 0 Loop time of 0.576534 on 1 procs for 374 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.859682196 -389.859947155 -389.859947155 Force two-norm initial, final = 0.554886 1.16074e-05 Force max component initial, final = 0.396436 5.77329e-06 Final line search alpha, max atom move = 1 5.77329e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41396 | 0.41396 | 0.41396 | 0.0 | 71.80 Neigh | 0.02627 | 0.02627 | 0.02627 | 0.0 | 4.56 Comm | 0.061345 | 0.061345 | 0.061345 | 0.0 | 10.64 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.07451 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753062 -389.8158 -389.8158 130.09838 -286.23022 301.47712 375.04824 -389.8158 0 753100 -389.81698 -389.81698 20.280036 31.559408 -3.4472623 32.727961 -389.81698 0 753200 -389.81705 -389.81705 -0.25360423 -0.24422701 -0.42542098 -0.091164702 -389.81705 0 753300 -389.81705 -389.81705 0.011954755 -0.15820841 0.042855353 0.15121732 -389.81705 0 753400 -389.81705 -389.81705 -0.0044995831 0.067683813 0.010383319 -0.091565881 -389.81705 0 753500 -389.81705 -389.81705 -0.0046065948 -0.0043051913 -0.0057476436 -0.0037669494 -389.81705 0 753600 -389.81705 -389.81705 -4.4674499e-07 -4.0280282e-07 -3.3903267e-06 2.4528945e-06 -389.81705 0 753700 -389.81705 -389.81705 -1.1078254e-08 -3.3231762e-09 -2.0070199e-08 -9.8413866e-09 -389.81705 0 753713 -389.81705 -389.81705 7.1934803e-10 5.2697572e-10 -5.5511888e-11 1.6865803e-09 -389.81705 0 Loop time of 1.06678 on 1 procs for 651 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.815804717 -389.817047398 -389.817047398 Force two-norm initial, final = 0.688512 6.27907e-12 Force max component initial, final = 0.451906 2.03212e-12 Final line search alpha, max atom move = 1 2.03212e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90329 | 0.90329 | 0.90329 | 0.0 | 84.67 Neigh | 0.031736 | 0.031736 | 0.031736 | 0.0 | 2.97 Comm | 0.043745 | 0.043745 | 0.043745 | 0.0 | 4.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.08717 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753713 -389.76025 -389.76025 210.06064 -200.45713 288.26145 542.37761 -389.76025 0 753800 -389.76249 -389.76249 6.4165203 -5.4871512 37.440668 -12.703956 -389.76249 0 753900 -389.76252 -389.76252 0.0058977148 0.060808476 0.06735975 -0.11047508 -389.76252 0 754000 -389.76252 -389.76252 0.092784446 0.044211218 0.17542068 0.058721444 -389.76252 0 754100 -389.76252 -389.76252 0.0045798522 -0.0079743327 0.0091993958 0.012514493 -389.76252 0 754200 -389.76252 -389.76252 -0.00080902235 -0.00052567894 -0.00090267895 -0.00099870915 -389.76252 0 754300 -389.76252 -389.76252 -6.8307634e-07 -1.7731835e-06 -6.8468208e-07 4.0863654e-07 -389.76252 0 754400 -389.76252 -389.76252 1.3831885e-08 -1.110625e-09 1.7141483e-08 2.5464797e-08 -389.76252 0 754409 -389.76252 -389.76252 -8.5035448e-09 -5.4206577e-09 -7.8936532e-09 -1.2196323e-08 -389.76252 0 Loop time of 0.806808 on 1 procs for 696 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.760252486 -389.762523897 -389.762523897 Force two-norm initial, final = 0.800166 2.12132e-11 Force max component initial, final = 0.653624 1.46975e-11 Final line search alpha, max atom move = 1 1.46975e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62348 | 0.62348 | 0.62348 | 0.0 | 77.28 Neigh | 0.087641 | 0.087641 | 0.087641 | 0.0 | 10.86 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 2.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.012912 | 0.012912 | 0.012912 | 0.0 | 1.60 Other | | 0.065 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 93 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 : 754409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754409 -389.70505 -389.70505 259.02157 -88.798508 261.04398 604.81922 -389.70505 0 754500 -389.70773 -389.70773 -1.3143957 0.56722341 1.8843706 -6.3947812 -389.70773 0 754600 -389.70775 -389.70775 0.075672857 0.24255924 -1.7134832 1.6979425 -389.70775 0 754700 -389.70775 -389.70775 0.29624789 0.17000083 0.54694165 0.1718012 -389.70775 0 754800 -389.70775 -389.70775 0.12160435 -0.075785923 0.21535553 0.22524344 -389.70775 0 754900 -389.70775 -389.70775 -0.0073342953 -0.0092824457 -0.0089735152 -0.003746925 -389.70775 0 754987 -389.70775 -389.70775 0.017703812 0.019593982 0.01694707 0.016570385 -389.70775 0 Loop time of 0.563112 on 1 procs for 578 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705047091 -389.707749921 -389.707749921 Force two-norm initial, final = 0.825476 4.59666e-05 Force max component initial, final = 0.729056 2.36278e-05 Final line search alpha, max atom move = 1 2.36278e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46749 | 0.46749 | 0.46749 | 0.0 | 83.02 Neigh | 0.037443 | 0.037443 | 0.037443 | 0.0 | 6.65 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 2.61 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.04286 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 754987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754987 -389.65891 -389.65891 282.55867 34.083029 225.0512 588.54177 -389.65891 0 755000 -389.66084 -389.66084 106.14905 143.21503 144.32995 30.902172 -389.66084 0 755100 -389.66143 -389.66143 1.0089878 4.704022 0.72672063 -2.4037793 -389.66143 0 755200 -389.66143 -389.66143 -0.89558196 -0.075038249 -2.9125178 0.30081014 -389.66143 0 755300 -389.66143 -389.66143 0.72899137 1.3462739 -0.60263325 1.4433334 -389.66143 0 755400 -389.66143 -389.66143 -0.0063588747 0.033223742 -0.063460237 0.011159871 -389.66143 0 755499 -389.66143 -389.66143 0.027303836 0.028685559 0.046063928 0.0071620209 -389.66143 0 Loop time of 0.423343 on 1 procs for 512 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.658906876 -389.661434574 -389.661434574 Force two-norm initial, final = 0.783786 8.49601e-05 Force max component initial, final = 0.70966 5.55617e-05 Final line search alpha, max atom move = 1 5.55617e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3401 | 0.3401 | 0.3401 | 0.0 | 80.34 Neigh | 0.029203 | 0.029203 | 0.029203 | 0.0 | 6.90 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 3.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.03985 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 755499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755499 -389.62716 -389.62716 271.3082 116.24649 178.69257 518.98554 -389.62716 0 755500 -389.62724 -389.62724 -76.310829 -122.69773 -102.8851 -3.3496541 -389.62724 0 755600 -389.62906 -389.62906 -9.5624591 -0.79272461 -13.968841 -13.925812 -389.62906 0 755700 -389.62908 -389.62908 -0.71480553 1.1075034 -3.0245525 -0.22736745 -389.62908 0 755800 -389.62908 -389.62908 -0.22795855 -0.50548694 -0.1933035 0.014914779 -389.62908 0 755846 -389.62908 -389.62908 -0.014994257 -0.0093974429 -0.016522046 -0.019063282 -389.62908 0 Loop time of 0.288223 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.627159381 -389.629077984 -389.629077984 Force two-norm initial, final = 0.695022 7.5716e-05 Force max component initial, final = 0.62601 2.29962e-05 Final line search alpha, max atom move = 1 2.29962e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21873 | 0.21873 | 0.21873 | 0.0 | 75.89 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 12.25 Comm | 0.0098195 | 0.0098195 | 0.0098195 | 0.0 | 3.41 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.12 Other | | 0.02396 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 755846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755846 -389.60998 -389.60998 206.84058 97.29089 120.93671 402.29413 -389.60998 0 755900 -389.61101 -389.61101 -4.1308071 -1.2683906 -7.9437075 -3.1803234 -389.61101 0 756000 -389.61105 -389.61105 0.47249658 -0.57469279 3.1796223 -1.1874398 -389.61105 0 756100 -389.61105 -389.61105 0.45641062 1.0958074 1.0704642 -0.79703976 -389.61105 0 756200 -389.61105 -389.61105 -0.0039467307 -0.0030010932 -0.0034065745 -0.0054325243 -389.61105 0 756300 -389.61105 -389.61105 1.2183109e-06 2.5084788e-06 1.279704e-06 -1.3325019e-07 -389.61105 0 756400 -389.61105 -389.61105 6.6691739e-08 6.1753812e-08 9.242285e-08 4.5898555e-08 -389.61105 0 756500 -389.61105 -389.61105 8.7845453e-09 1.3440795e-08 3.024035e-09 9.888806e-09 -389.61105 0 756517 -389.61105 -389.61105 5.9430489e-09 3.6151804e-09 1.0272201e-08 3.9417653e-09 -389.61105 0 Loop time of 0.62705 on 1 procs for 671 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60998171 -389.611051462 -389.611051462 Force two-norm initial, final = 0.532179 1.5533e-11 Force max component initial, final = 0.485421 1.23982e-11 Final line search alpha, max atom move = 1 1.23982e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52065 | 0.52065 | 0.52065 | 0.0 | 83.03 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.73 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.45 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.10 Other | | 0.0732 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 756517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756517 -389.60213 -389.60213 122.27964 28.996266 65.943559 271.89908 -389.60213 0 756600 -389.60253 -389.60253 1.8889995 3.5456072 3.6581557 -1.5367643 -389.60253 0 756700 -389.60253 -389.60253 0.16233129 0.35947624 -0.292258 0.41977564 -389.60253 0 756800 -389.60253 -389.60253 0.051134285 0.047390696 0.16064725 -0.054635093 -389.60253 0 756900 -389.60253 -389.60253 0.024213472 0.06970178 0.03049191 -0.027553274 -389.60253 0 757000 -389.60253 -389.60253 0.00016484188 -0.00011863373 0.00083821683 -0.00022505748 -389.60253 0 757100 -389.60253 -389.60253 1.9874633e-05 3.7616491e-06 9.6937412e-05 -4.1075162e-05 -389.60253 0 757200 -389.60253 -389.60253 5.274682e-07 -2.4810223e-06 2.4482313e-06 1.6151956e-06 -389.60253 0 757238 -389.60253 -389.60253 -1.0140466e-07 -1.0438604e-07 -9.2128214e-08 -1.0769972e-07 -389.60253 0 Loop time of 0.869042 on 1 procs for 721 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60212513 -389.602530604 -389.602530604 Force two-norm initial, final = 0.344922 4.31377e-10 Force max component initial, final = 0.328168 1.29988e-10 Final line search alpha, max atom move = 1 1.29988e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69078 | 0.69078 | 0.69078 | 0.0 | 79.49 Neigh | 0.059887 | 0.059887 | 0.059887 | 0.0 | 6.89 Comm | 0.028983 | 0.028983 | 0.028983 | 0.0 | 3.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.08854 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 757238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757238 -389.59811 -389.59811 67.955222 14.227256 25.458756 164.17965 -389.59811 0 757300 -389.5982 -389.5982 0.8115221 4.2585427 19.590924 -21.4149 -389.5982 0 757400 -389.59821 -389.59821 0.38650747 0.51396399 0.18539646 0.46016197 -389.59821 0 757500 -389.59821 -389.59821 0.035681354 0.17025259 -0.0316839 -0.031524631 -389.59821 0 757600 -389.59821 -389.59821 0.03316982 0.045640492 -0.015037182 0.068906149 -389.59821 0 757700 -389.59821 -389.59821 0.03919389 0.050269481 0.04719908 0.02011311 -389.59821 0 757800 -389.59821 -389.59821 0.0075582744 0.017227086 0.0041732193 0.0012745183 -389.59821 0 757900 -389.59821 -389.59821 0.0052827123 0.0068523424 0.015642762 -0.0066469679 -389.59821 0 758000 -389.59821 -389.59821 -0.0002155492 0.0006452417 -0.00010623426 -0.001185655 -389.59821 0 758100 -389.59821 -389.59821 -1.7059344e-06 4.6019021e-06 7.8669946e-06 -1.75867e-05 -389.59821 0 758200 -389.59821 -389.59821 -1.9308602e-07 1.9524895e-07 3.9657478e-07 -1.1710818e-06 -389.59821 0 758300 -389.59821 -389.59821 5.0408505e-10 -2.3100047e-09 -3.137878e-09 6.9601378e-09 -389.59821 0 758328 -389.59821 -389.59821 1.8142494e-08 5.0770768e-09 7.0422409e-09 4.2308163e-08 -389.59821 0 Loop time of 0.837634 on 1 procs for 1090 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598105251 -389.598207198 -389.598207198 Force two-norm initial, final = 0.202394 5.54413e-11 Force max component initial, final = 0.198188 5.10714e-11 Final line search alpha, max atom move = 1 5.10714e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71885 | 0.71885 | 0.71885 | 0.0 | 85.82 Neigh | 0.0082574 | 0.0082574 | 0.0082574 | 0.0 | 0.99 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 2.74 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.12 Other | | 0.08638 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 758328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758328 -389.5976 -389.5976 27.654901 19.391497 -10.011791 73.584997 -389.5976 0 758400 -389.59764 -389.59764 -0.72540511 0.10755416 -1.8827038 -0.40106569 -389.59764 0 758500 -389.59764 -389.59764 0.0017857342 -0.049923675 0.021935624 0.033345253 -389.59764 0 758600 -389.59764 -389.59764 -0.0045260622 0.010672083 -0.016549487 -0.0077007825 -389.59764 0 758700 -389.59764 -389.59764 -0.001897187 -0.0015420834 -0.0024620749 -0.0016874027 -389.59764 0 758800 -389.59764 -389.59764 4.6016581e-06 1.1052382e-05 6.6216955e-06 -3.8691031e-06 -389.59764 0 758802 -389.59764 -389.59764 2.7399987e-08 -1.6802182e-08 1.4634036e-08 8.4368107e-08 -389.59764 0 Loop time of 0.338427 on 1 procs for 474 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 = -389.597602891 -389.597644112 -389.597644112 Force two-norm initial, final = 0.0971203 1.99339e-09 Force max component initial, final = 0.0888352 4.10827e-10 Final line search alpha, max atom move = 1 4.10827e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29127 | 0.29127 | 0.29127 | 0.0 | 86.07 Neigh | 0.004801 | 0.004801 | 0.004801 | 0.0 | 1.42 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 2.97 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.12 Other | | 0.0318 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 758802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758802 -389.605 -389.605 -29.084528 -23.285096 -52.72245 -11.246038 -389.605 0 758900 -389.60521 -389.60521 0.13066941 -0.091868468 0.27518052 0.20869617 -389.60521 0 758927 -389.60521 -389.60521 -0.031072766 -0.03840795 -0.029256699 -0.025553649 -389.60521 0 Loop time of 0.0876498 on 1 procs for 125 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 = -389.605004908 -389.605214739 -389.605214739 Force two-norm initial, final = 0.0986978 0.000109005 Force max component initial, final = 0.0636509 4.6368e-05 Final line search alpha, max atom move = 1 4.6368e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074614 | 0.074614 | 0.074614 | 0.0 | 85.13 Neigh | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 2.52 Comm | 0.0026419 | 0.0026419 | 0.0026419 | 0.0 | 3.01 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.11 Other | | 0.008079 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 758927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758927 -389.62449 -389.62449 -72.517608 -53.103631 -96.452409 -67.996784 -389.62449 0 759000 -389.62503 -389.62503 1.9998632 2.1074081 2.1221734 1.7700081 -389.62503 0 759100 -389.62503 -389.62503 0.49642445 0.44034258 0.67561092 0.37331984 -389.62503 0 759200 -389.62503 -389.62503 0.0078195291 0.035757256 -0.028363535 0.016064867 -389.62503 0 759300 -389.62503 -389.62503 0.0033319339 0.0030275482 0.0011609364 0.0058073171 -389.62503 0 759400 -389.62503 -389.62503 -0.00026721913 -0.00018172999 -0.0004520409 -0.00016788649 -389.62503 0 759500 -389.62503 -389.62503 8.7776956e-09 1.8746803e-07 -1.7689421e-07 1.5759269e-08 -389.62503 0 759600 -389.62503 -389.62503 1.2579408e-08 4.3248213e-08 -2.3743398e-08 1.8233408e-08 -389.62503 0 759642 -389.62503 -389.62503 1.6252605e-08 1.1963391e-08 1.6982028e-08 1.9812395e-08 -389.62503 0 Loop time of 0.546737 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624489691 -389.625031568 -389.625031568 Force two-norm initial, final = 0.187963 3.50339e-11 Force max component initial, final = 0.116439 2.39162e-11 Final line search alpha, max atom move = 1 2.39162e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46551 | 0.46551 | 0.46551 | 0.0 | 85.14 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 1.90 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 3.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.14 Other | | 0.0532 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 759642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759642 -389.65572 -389.65572 -63.794894 7.2848762 -127.56474 -71.10482 -389.65572 0 759700 -389.65647 -389.65647 1.4186592 3.0332584 -3.4769327 4.6996519 -389.65647 0 759800 -389.65648 -389.65648 -2.2453933 -2.6996716 -2.5381229 -1.4983853 -389.65648 0 759900 -389.65648 -389.65648 0.06363455 0.067927518 0.041110708 0.081865423 -389.65648 0 760000 -389.65648 -389.65648 8.924597e-05 -0.0038397847 -0.0006457962 0.0047533188 -389.65648 0 760100 -389.65648 -389.65648 -1.8548608e-06 -1.8130136e-06 -2.1907565e-06 -1.5608123e-06 -389.65648 0 760188 -389.65648 -389.65648 2.9684028e-09 -2.8782077e-08 2.4098548e-08 1.3588737e-08 -389.65648 0 Loop time of 0.473132 on 1 procs for 546 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655719081 -389.656479104 -389.656479104 Force two-norm initial, final = 0.215778 4.94847e-11 Force max component initial, final = 0.15398 3.47382e-11 Final line search alpha, max atom move = 1 3.47382e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40642 | 0.40642 | 0.40642 | 0.0 | 85.90 Neigh | 0.011053 | 0.011053 | 0.011053 | 0.0 | 2.34 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04162 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760188 -389.69365 -389.69365 -28.087626 115.48551 -147.60215 -52.146234 -389.69365 0 760200 -389.6944 -389.6944 -46.677398 -37.613189 -52.014504 -50.404501 -389.6944 0 760300 -389.69444 -389.69444 -1.2042239 -0.5576972 -1.7660863 -1.2888881 -389.69444 0 760400 -389.69444 -389.69444 0.22933384 0.40885432 0.11891843 0.16022878 -389.69444 0 760500 -389.69444 -389.69444 0.0032434792 -0.029534748 0.034588424 0.0046767621 -389.69444 0 760600 -389.69444 -389.69444 0.00013546061 -0.00011317831 -7.0885183e-05 0.00059044533 -389.69444 0 760700 -389.69444 -389.69444 4.0986288e-07 4.1653346e-07 4.2895997e-07 3.8409521e-07 -389.69444 0 760800 -389.69444 -389.69444 -7.5508167e-09 -1.7783103e-08 6.8309439e-09 -1.1700291e-08 -389.69444 0 760883 -389.69444 -389.69444 1.3363408e-09 2.7284037e-09 3.0330466e-10 9.7731405e-10 -389.69444 0 Loop time of 0.574959 on 1 procs for 695 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693649011 -389.694439139 -389.694439139 Force two-norm initial, final = 0.2669 4.90572e-12 Force max component initial, final = 0.178146 3.29253e-12 Final line search alpha, max atom move = 1 3.29253e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4627 | 0.4627 | 0.4627 | 0.0 | 80.48 Neigh | 0.027402 | 0.027402 | 0.027402 | 0.0 | 4.77 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 2.82 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.0678 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 760883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760883 -389.73132 -389.73132 -8.3210072 194.15005 -164.43394 -54.679128 -389.73132 0 760900 -389.73198 -389.73198 -47.946762 -50.189487 -42.254084 -51.396715 -389.73198 0 761000 -389.73202 -389.73202 -0.7727572 -1.2877029 1.191929 -2.2224977 -389.73202 0 761100 -389.73202 -389.73202 -0.10289951 -0.029835093 -0.35397831 0.075114873 -389.73202 0 761200 -389.73202 -389.73202 0.015370014 0.032283389 0.09398854 -0.080161887 -389.73202 0 761300 -389.73202 -389.73202 -0.005848464 -0.044627437 0.084583768 -0.057501724 -389.73202 0 761400 -389.73202 -389.73202 -3.737186e-05 -0.00014200005 -0.00016246915 0.00019235362 -389.73202 0 761495 -389.73202 -389.73202 6.9484672e-06 -2.6052904e-05 7.4038472e-05 -2.7140167e-05 -389.73202 0 Loop time of 0.609492 on 1 procs for 612 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.731322367 -389.732024249 -389.732024249 Force two-norm initial, final = 0.334985 1.02041e-07 Force max component initial, final = 0.234308 8.93584e-08 Final line search alpha, max atom move = 1 8.93584e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 83.63 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 3.66 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.47 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.0616 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 761495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761495 -389.76164 -389.76164 -14.507187 222.12692 -180.67354 -84.974935 -389.76164 0 761500 -389.76205 -389.76205 -37.076011 -61.599075 -70.692887 21.063929 -389.76205 0 761600 -389.76215 -389.76215 -1.9139699 1.3214067 -4.8433519 -2.2199644 -389.76215 0 761700 -389.76215 -389.76215 0.1308627 0.2707241 -0.42530926 0.54717327 -389.76215 0 761800 -389.76215 -389.76215 0.18693027 -0.20756547 0.58442169 0.18393459 -389.76215 0 761900 -389.76215 -389.76215 -0.0019320041 0.00070520182 -0.0089157325 0.0024145183 -389.76215 0 762000 -389.76215 -389.76215 -0.0066296501 -0.0098114549 -0.012866476 0.0027889807 -389.76215 0 762100 -389.76215 -389.76215 -0.00015755633 0.00064586168 -0.00020995834 -0.00090857234 -389.76215 0 762200 -389.76215 -389.76215 -5.4808816e-08 1.7322297e-06 -6.77467e-07 -1.2191891e-06 -389.76215 0 762272 -389.76215 -389.76215 4.8503777e-07 7.0730962e-07 -1.0847403e-06 1.832544e-06 -389.76215 0 Loop time of 0.81323 on 1 procs for 777 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.761638729 -389.762146695 -389.762146695 Force two-norm initial, final = 0.372013 2.71441e-09 Force max component initial, final = 0.268058 2.21152e-09 Final line search alpha, max atom move = 1 2.21152e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68871 | 0.68871 | 0.68871 | 0.0 | 84.69 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.46 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.27 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.08518 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 762272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762272 -389.77755 -389.77755 -29.902035 212.10387 -193.02857 -108.7814 -389.77755 0 762300 -389.77776 -389.77776 -3.4603804 -9.0561599 -2.3089642 0.98398286 -389.77776 0 762400 -389.77778 -389.77778 0.50138885 -0.12240227 0.80446955 0.82209926 -389.77778 0 762500 -389.77778 -389.77778 -0.0039180258 0.014990128 0.010323457 -0.037067662 -389.77778 0 762600 -389.77778 -389.77778 -0.0010242026 0.0012399273 -0.0056006749 0.0012881397 -389.77778 0 762646 -389.77778 -389.77778 -8.3961514e-05 -8.1760106e-05 -2.5000865e-05 -0.00014512357 -389.77778 0 Loop time of 0.299569 on 1 procs for 374 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.777549833 -389.777778076 -389.777778076 Force two-norm initial, final = 0.373458 2.20376e-07 Force max component initial, final = 0.255947 1.75125e-07 Final line search alpha, max atom move = 1 1.75125e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24924 | 0.24924 | 0.24924 | 0.0 | 83.20 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.77 Comm | 0.0095046 | 0.0095046 | 0.0095046 | 0.0 | 3.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.02907 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 762646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762646 -389.77206 -389.77206 -28.661096 182.02629 -194.23952 -73.770063 -389.77206 0 762700 -389.77211 -389.77211 -0.69454865 -0.51550135 -0.72322153 -0.84492308 -389.77211 0 762800 -389.77211 -389.77211 0.068499157 -0.012491153 -0.11259378 0.33058241 -389.77211 0 762900 -389.77211 -389.77211 0.019417211 0.013793604 0.064013063 -0.019555032 -389.77211 0 763000 -389.77211 -389.77211 -0.0031046498 -0.0016574952 -0.0033748093 -0.0042816449 -389.77211 0 763037 -389.77211 -389.77211 -0.00065736587 -0.004074673 -0.0077240862 0.0098266616 -389.77211 0 Loop time of 0.306985 on 1 procs for 391 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.772055207 -389.772114308 -389.772114308 Force two-norm initial, final = 0.333894 1.592e-05 Force max component initial, final = 0.234374 1.18572e-05 Final line search alpha, max atom move = 1 1.18572e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26069 | 0.26069 | 0.26069 | 0.0 | 84.92 Neigh | 0.0056105 | 0.0056105 | 0.0056105 | 0.0 | 1.83 Comm | 0.0093486 | 0.0093486 | 0.0093486 | 0.0 | 3.05 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.13 Other | | 0.03085 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 763037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763037 -389.73934 -389.73934 7.7353714 143.89729 -176.41326 55.722083 -389.73934 0 763100 -389.73989 -389.73989 0.43163069 0.30904512 0.11229537 0.87355159 -389.73989 0 763200 -389.73989 -389.73989 -0.038536477 0.030738138 -0.10038764 -0.04595993 -389.73989 0 763300 -389.73989 -389.73989 0.004756406 -0.0021389893 0.0068470733 0.0095611339 -389.73989 0 763400 -389.73989 -389.73989 5.7982918e-06 -8.886577e-06 -3.9415421e-05 6.5696874e-05 -389.73989 0 763500 -389.73989 -389.73989 7.0211015e-08 1.0957947e-07 1.1810643e-07 -1.7052858e-08 -389.73989 0 763573 -389.73989 -389.73989 8.4813478e-10 -5.7146776e-09 -3.641325e-09 1.1900407e-08 -389.73989 0 Loop time of 0.53032 on 1 procs for 536 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.739335749 -389.739890556 -389.739890556 Force two-norm initial, final = 0.301884 1.78971e-11 Force max component initial, final = 0.212856 1.43586e-11 Final line search alpha, max atom move = 1 1.43586e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44478 | 0.44478 | 0.44478 | 0.0 | 83.87 Neigh | 0.011734 | 0.011734 | 0.011734 | 0.0 | 2.21 Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 2.56 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.11 Other | | 0.05951 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 763573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763573 -389.67768 -389.67768 83.436337 108.22409 -136.17866 278.26358 -389.67768 0 763600 -389.67986 -389.67986 -2.3476079 -10.4515 20.137004 -16.728328 -389.67986 0 763700 -389.67998 -389.67998 2.4401512 1.1461208 3.9910391 2.1832937 -389.67998 0 763800 -389.67998 -389.67998 1.1002762 0.43234905 2.6872515 0.18122808 -389.67998 0 763900 -389.67998 -389.67998 1.053873 0.50748543 1.2629514 1.3911821 -389.67998 0 764000 -389.67998 -389.67998 -0.047919643 -0.079811842 -0.0070614782 -0.056885609 -389.67998 0 764059 -389.67998 -389.67998 0.002038704 0.0038337318 0.0032174569 -0.00093507683 -389.67998 0 Loop time of 0.760818 on 1 procs for 486 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.677676139 -389.679980266 -389.679980266 Force two-norm initial, final = 0.446401 8.20534e-06 Force max component initial, final = 0.335761 4.62655e-06 Final line search alpha, max atom move = 1 4.62655e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61536 | 0.61536 | 0.61536 | 0.0 | 80.88 Neigh | 0.016799 | 0.016799 | 0.016799 | 0.0 | 2.21 Comm | 0.0285 | 0.0285 | 0.0285 | 0.0 | 3.75 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.08 Other | | 0.09948 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 764059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764059 -389.59224 -389.59224 189.9508 89.084519 -79.217155 559.98504 -389.59224 0 764100 -389.5973 -389.5973 56.352104 71.974744 -12.995608 110.07718 -389.5973 0 764200 -389.59752 -389.59752 -11.395841 -17.843361 -9.5562443 -6.7879178 -389.59752 0 764300 -389.59755 -389.59755 -1.3471022 -2.9232318 2.4649444 -3.5830192 -389.59755 0 764400 -389.59755 -389.59755 -0.16522129 -0.37988569 -0.1171683 0.0013901305 -389.59755 0 764500 -389.59755 -389.59755 -0.0052773042 0.024889323 0.005290263 -0.046011499 -389.59755 0 764600 -389.59755 -389.59755 -0.00061560785 -0.00064194323 -0.00017558625 -0.0010292941 -389.59755 0 764694 -389.59755 -389.59755 -3.2709537e-07 -3.9968907e-07 -6.2953719e-07 4.7940148e-08 -389.59755 0 Loop time of 0.89403 on 1 procs for 635 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.592237352 -389.597549719 -389.597549719 Force two-norm initial, final = 0.753834 1.29921e-09 Force max component initial, final = 0.675813 7.60017e-10 Final line search alpha, max atom move = 1 7.60017e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66644 | 0.66644 | 0.66644 | 0.0 | 74.54 Neigh | 0.14405 | 0.14405 | 0.14405 | 0.0 | 16.11 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 2.18 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.06331 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 144 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 : 764694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764694 -389.49469 -389.49469 294.50051 83.263362 -24.806736 825.04492 -389.49469 0 764700 -389.50061 -389.50061 -10.2051 23.050513 -9.5832504 -44.082564 -389.50061 0 764800 -389.50325 -389.50325 -0.69573145 11.652128 18.114257 -31.853579 -389.50325 0 764900 -389.50327 -389.50327 -0.12965762 -0.13203633 -0.072855139 -0.18408139 -389.50327 0 765000 -389.50327 -389.50327 -0.037315768 -0.14446457 0.5190555 -0.48653823 -389.50327 0 765100 -389.50327 -389.50327 0.20249687 -0.021149635 0.3572284 0.27141183 -389.50327 0 765200 -389.50327 -389.50327 0.058523037 -0.12724102 0.043208045 0.25960208 -389.50327 0 765300 -389.50327 -389.50327 -0.038143371 -0.06491427 -0.014341991 -0.035173851 -389.50327 0 765400 -389.50327 -389.50327 0.037027148 -0.0031719003 0.091124328 0.023129016 -389.50327 0 765466 -389.50327 -389.50327 0.0030224975 0.0002285216 0.0042330105 0.0046059605 -389.50327 0 Loop time of 0.680166 on 1 procs for 772 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49468876 -389.503269024 -389.503269024 Force two-norm initial, final = 1.06775 8.17103e-06 Force max component initial, final = 0.996043 5.56059e-06 Final line search alpha, max atom move = 1 5.56059e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54273 | 0.54273 | 0.54273 | 0.0 | 79.79 Neigh | 0.057412 | 0.057412 | 0.057412 | 0.0 | 8.44 Comm | 0.029783 | 0.029783 | 0.029783 | 0.0 | 4.38 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.11 Other | | 0.04936 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 765466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765466 -389.39785 -389.39785 339.73592 52.834515 -0.22584494 966.59909 -389.39785 0 765500 -389.4073 -389.4073 2.9011011 -0.40428613 22.509527 -13.401937 -389.4073 0 765600 -389.408 -389.408 0.28739737 -1.1946343 1.4246934 0.63213303 -389.408 0 765700 -389.40802 -389.40802 -0.16578117 0.7519021 1.1587555 -2.4080011 -389.40802 0 765800 -389.40802 -389.40802 -0.14986497 -0.42611765 -0.75662484 0.73314759 -389.40802 0 765900 -389.40802 -389.40802 -0.5003038 -0.28465207 -0.33388265 -0.88237669 -389.40802 0 766000 -389.40802 -389.40802 -0.067127899 0.072993356 -0.25687837 -0.017498681 -389.40802 0 766100 -389.40802 -389.40802 -0.0016464889 0.0022857035 -0.0039386476 -0.0032865227 -389.40802 0 766198 -389.40802 -389.40802 -3.1645502e-05 -5.2325738e-05 -2.3077093e-05 -1.9533675e-05 -389.40802 0 Loop time of 0.598476 on 1 procs for 732 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 = -389.397849872 -389.40801952 -389.40801952 Force two-norm initial, final = 1.23437 5.14883e-07 Force max component initial, final = 1.16754 1.30153e-07 Final line search alpha, max atom move = 1 1.30153e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47304 | 0.47304 | 0.47304 | 0.0 | 79.04 Neigh | 0.049305 | 0.049305 | 0.049305 | 0.0 | 8.24 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 3.39 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.055 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766198 -389.30823 -389.30823 318.16098 -9.3899427 -0.88934298 964.76224 -389.30823 0 766200 -389.30867 -389.30867 81.756495 208.99242 208.49215 -172.21509 -389.30867 0 766300 -389.31773 -389.31773 -2.5325954 -5.0926784 -3.1615358 0.65642798 -389.31773 0 766400 -389.31781 -389.31781 -0.32327024 -0.26489817 -0.11959011 -0.58532244 -389.31781 0 766500 -389.31781 -389.31781 0.02417329 -0.071651469 -0.18416609 0.32833742 -389.31781 0 766600 -389.31781 -389.31781 0.0090224569 -0.051801702 0.0031199277 0.075749145 -389.31781 0 766700 -389.31781 -389.31781 0.021645411 0.036852646 0.0066202473 0.021463341 -389.31781 0 766800 -389.31781 -389.31781 0.0033525441 0.0031648405 0.0037621821 0.0031306097 -389.31781 0 766872 -389.31781 -389.31781 0.00018965259 0.0010775823 4.472049e-05 -0.00055334497 -389.31781 0 Loop time of 0.897589 on 1 procs for 674 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308225505 -389.317807875 -389.317807875 Force two-norm initial, final = 1.22746 1.47068e-06 Force max component initial, final = 1.16601 1.30318e-06 Final line search alpha, max atom move = 1 1.30318e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66621 | 0.66621 | 0.66621 | 0.0 | 74.22 Neigh | 0.055704 | 0.055704 | 0.055704 | 0.0 | 6.21 Comm | 0.035789 | 0.035789 | 0.035789 | 0.0 | 3.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.1391 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 766872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766872 -389.22655 -389.22655 273.25133 -70.05868 -0.23738505 890.05006 -389.22655 0 766900 -389.23385 -389.23385 147.8144 67.314221 111.17482 264.95416 -389.23385 0 767000 -389.23461 -389.23461 2.4457571 0.56686759 4.3822729 2.3881307 -389.23461 0 767100 -389.23461 -389.23461 1.2964327 1.1512496 1.4166432 1.3214052 -389.23461 0 767200 -389.23461 -389.23461 -0.27727417 0.21728645 -0.35267119 -0.69643777 -389.23461 0 767300 -389.23461 -389.23461 -0.4885385 -0.94873945 -0.20628176 -0.31059428 -389.23461 0 767400 -389.23461 -389.23461 -0.060734589 -0.072725034 -0.02937148 -0.080107254 -389.23461 0 767500 -389.23461 -389.23461 -0.00012322968 -0.00010966187 -0.00020979432 -5.0232848e-05 -389.23461 0 767600 -389.23461 -389.23461 -7.1181028e-06 -7.3964244e-06 -7.3907316e-06 -6.5671525e-06 -389.23461 0 767681 -389.23461 -389.23461 -1.538151e-08 -3.1941019e-08 -2.252235e-08 8.3188371e-09 -389.23461 0 Loop time of 0.635127 on 1 procs for 809 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226546089 -389.234614365 -389.234614365 Force two-norm initial, final = 1.13573 5.21744e-11 Force max component initial, final = 1.07631 3.86475e-11 Final line search alpha, max atom move = 1 3.86475e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51992 | 0.51992 | 0.51992 | 0.0 | 81.86 Neigh | 0.034308 | 0.034308 | 0.034308 | 0.0 | 5.40 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.22 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.13 Other | | 0.05946 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 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 : 767681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767681 -389.22394 -389.22394 -4.1853476 15.626902 -75.193375 47.010431 -389.22394 0 767700 -389.22399 -389.22399 17.07746 6.6908162 12.786293 31.75527 -389.22399 0 767800 -389.224 -389.224 -0.20762298 -0.13970438 -0.40829767 -0.074866883 -389.224 0 767900 -389.224 -389.224 -0.40852997 -0.51409535 -1.0174134 0.30591888 -389.224 0 768000 -389.224 -389.224 -0.13606666 -0.061556331 -0.30333237 -0.043311283 -389.224 0 768100 -389.224 -389.224 -0.0033129027 -0.0048240962 -0.0045105813 -0.00060403048 -389.224 0 768200 -389.224 -389.224 6.5351143e-05 4.7833831e-05 3.5311026e-05 0.00011290857 -389.224 0 768300 -389.224 -389.224 3.3423334e-07 -2.1927333e-06 5.2423084e-06 -2.0468751e-06 -389.224 0 768400 -389.224 -389.224 -1.2939297e-09 -5.3190901e-10 -8.9909698e-09 5.6410896e-09 -389.224 0 768500 -389.224 -389.224 9.0608436e-09 6.2173905e-09 9.8314222e-09 1.1133718e-08 -389.224 0 768600 -389.224 -389.224 -3.5827495e-09 -2.3034871e-09 -3.540495e-09 -4.9042665e-09 -389.224 0 768632 -389.224 -389.224 -1.8107552e-09 -2.4599159e-09 -4.249577e-09 1.2772274e-09 -389.224 0 Loop time of 0.983679 on 1 procs for 951 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223939954 -389.223995232 -389.223995232 Force two-norm initial, final = 0.113218 7.15735e-12 Force max component initial, final = 0.0909737 5.14169e-12 Final line search alpha, max atom move = 1 5.14169e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86487 | 0.86487 | 0.86487 | 0.0 | 87.92 Neigh | 0.0043612 | 0.0043612 | 0.0043612 | 0.0 | 0.44 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.08 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.09 Other | | 0.09293 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 768632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768632 -389.14043 -389.14043 203.23447 -155.60271 -16.856298 782.16243 -389.14043 0 768700 -389.14653 -389.14653 -49.795547 -57.073637 -99.615003 7.3019993 -389.14653 0 768800 -389.14674 -389.14674 0.75846706 1.7018945 0.22568103 0.34782565 -389.14674 0 768900 -389.14674 -389.14674 -0.051103635 -0.0030690843 0.47435358 -0.6245954 -389.14674 0 769000 -389.14674 -389.14674 0.052686562 -0.13414331 0.21134806 0.080854938 -389.14674 0 769100 -389.14674 -389.14674 0.0010374207 -0.0016582902 0.0098076119 -0.0050370595 -389.14674 0 769200 -389.14674 -389.14674 0.00081625399 8.2237528e-05 0.0014123973 0.00095412713 -389.14674 0 769255 -389.14674 -389.14674 -0.00012155484 0.00012675351 -3.5300332e-05 -0.00045611771 -389.14674 0 Loop time of 0.496021 on 1 procs for 623 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140430821 -389.146741813 -389.146741813 Force two-norm initial, final = 1.01432 7.31156e-07 Force max component initial, final = 0.946323 5.51815e-07 Final line search alpha, max atom move = 1 5.51815e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38287 | 0.38287 | 0.38287 | 0.0 | 77.19 Neigh | 0.053339 | 0.053339 | 0.053339 | 0.0 | 10.75 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.12 Other | | 0.04314 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 769255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769255 -389.07195 -389.07195 194.2611 -134.32969 13.54802 703.56498 -389.07195 0 769300 -389.07683 -389.07683 -34.107251 -12.108983 -62.597654 -27.615115 -389.07683 0 769400 -389.07706 -389.07706 0.50663319 1.9686665 4.8822842 -5.3310512 -389.07706 0 769500 -389.07707 -389.07707 0.45748967 0.37119297 0.67827154 0.32300451 -389.07707 0 769600 -389.07707 -389.07707 -0.0057208852 -0.12938711 0.15632533 -0.044100878 -389.07707 0 769700 -389.07707 -389.07707 -0.12472892 -0.29207902 -0.014234504 -0.067873247 -389.07707 0 769800 -389.07707 -389.07707 0.017248448 0.17655667 0.11790832 -0.24271964 -389.07707 0 769900 -389.07707 -389.07707 -0.021055925 -0.20612025 0.042333134 0.10061934 -389.07707 0 770000 -389.07707 -389.07707 0.0062374044 0.019155352 0.015469625 -0.015912764 -389.07707 0 770100 -389.07707 -389.07707 0.001062973 0.00053311013 0.0010939098 0.0015618991 -389.07707 0 770200 -389.07707 -389.07707 4.8648296e-05 4.7236591e-05 6.4481634e-05 3.4226664e-05 -389.07707 0 770300 -389.07707 -389.07707 1.6743372e-07 1.3284746e-07 1.2903548e-07 2.4041823e-07 -389.07707 0 770368 -389.07707 -389.07707 -1.9605014e-09 -4.7155674e-09 -1.9196416e-09 7.5370489e-10 -389.07707 0 Loop time of 1.54406 on 1 procs for 1113 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071945415 -389.077067238 -389.077067238 Force two-norm initial, final = 0.910209 8.23125e-12 Force max component initial, final = 0.851572 5.71035e-12 Final line search alpha, max atom move = 1 5.71035e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 82.32 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 2.41 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.08 Other | | 0.2065 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 770368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770368 -389.01329 -389.01329 200.014 -65.981754 43.300793 622.72297 -389.01329 0 770400 -389.01695 -389.01695 -16.719392 -23.422607 -2.6553186 -24.080249 -389.01695 0 770500 -389.01735 -389.01735 1.7251106 0.061348011 1.8068353 3.3071484 -389.01735 0 770600 -389.01735 -389.01735 -1.8142728 -0.3104472 -1.9321752 -3.2001961 -389.01735 0 770700 -389.01735 -389.01735 -0.65547762 -0.073612458 -1.1487898 -0.74403059 -389.01735 0 770800 -389.01735 -389.01735 -0.59876187 -0.58030612 -2.6397663 1.4237868 -389.01735 0 770900 -389.01735 -389.01735 0.21083636 0.14180585 0.33291842 0.15778482 -389.01735 0 771000 -389.01735 -389.01735 -0.09370346 -0.21547514 -0.11216226 0.046527016 -389.01735 0 771100 -389.01735 -389.01735 0.002407867 0.033039704 -0.017242647 -0.0085734561 -389.01735 0 771200 -389.01735 -389.01735 0.0010376447 0.0038209453 -0.0054003913 0.0046923803 -389.01735 0 771300 -389.01735 -389.01735 1.0039746e-05 -1.7158464e-06 2.4368631e-05 7.4664524e-06 -389.01735 0 771400 -389.01735 -389.01735 2.8739647e-06 -1.853147e-07 6.3418273e-06 2.4653814e-06 -389.01735 0 771500 -389.01735 -389.01735 -5.2821091e-09 -1.5271163e-08 2.4605742e-08 -2.5180906e-08 -389.01735 0 771582 -389.01735 -389.01735 -9.2196446e-10 -4.0484712e-09 4.2326369e-09 -2.9500591e-09 -389.01735 0 Loop time of 1.33012 on 1 procs for 1214 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013294928 -389.017350102 -389.017350102 Force two-norm initial, final = 0.797377 9.27922e-12 Force max component initial, final = 0.754022 5.12681e-12 Final line search alpha, max atom move = 1 5.12681e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 82.76 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 2.36 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 2.25 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.09 Other | | 0.1666 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 771582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771582 -388.96663 -388.96663 197.7271 8.3691099 54.447475 530.36473 -388.96663 0 771600 -388.96911 -388.96911 -97.306034 -208.76541 -164.76969 81.617002 -388.96911 0 771700 -388.96962 -388.96962 13.956204 4.6880607 19.355246 17.825305 -388.96962 0 771800 -388.96964 -388.96964 2.023372 0.42392617 4.1208227 1.5253671 -388.96964 0 771900 -388.96964 -388.96964 0.0023014235 -0.88462313 0.51566549 0.37586191 -388.96964 0 772000 -388.96964 -388.96964 -0.053485875 0.14708777 -0.088909457 -0.21863594 -388.96964 0 772100 -388.96964 -388.96964 0.097436643 0.1484062 -0.043732566 0.18763629 -388.96964 0 772200 -388.96964 -388.96964 -0.15225408 -0.18155075 -0.2055507 -0.06966079 -388.96964 0 772300 -388.96964 -388.96964 0.0087365303 0.021599504 -0.028728107 0.033338193 -388.96964 0 772400 -388.96964 -388.96964 -1.7029898e-05 -9.6185265e-05 0.00016565947 -0.0001205639 -388.96964 0 772434 -388.96964 -388.96964 -7.0965601e-06 -3.0138544e-05 1.8986593e-05 -1.0137729e-05 -388.96964 0 Loop time of 0.996811 on 1 procs for 852 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966630055 -388.969640071 -388.969640071 Force two-norm initial, final = 0.676853 4.58179e-08 Force max component initial, final = 0.642447 3.65217e-08 Final line search alpha, max atom move = 1 3.65217e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77266 | 0.77266 | 0.77266 | 0.0 | 77.51 Neigh | 0.10409 | 0.10409 | 0.10409 | 0.0 | 10.44 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 3.32 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.08606 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772434 -388.93311 -388.93311 182.51137 71.716377 47.572555 428.24518 -388.93311 0 772500 -388.93509 -388.93509 41.248674 46.619973 56.105479 21.02057 -388.93509 0 772600 -388.93514 -388.93514 0.75144913 -1.228675 1.3682003 2.1148221 -388.93514 0 772700 -388.93514 -388.93514 0.21310767 -0.15757996 0.47488877 0.32201421 -388.93514 0 772800 -388.93514 -388.93514 0.058386252 0.063854051 0.041963804 0.0693409 -388.93514 0 772867 -388.93514 -388.93514 -0.0060911219 -0.011289214 0.010134538 -0.017118689 -388.93514 0 Loop time of 0.486047 on 1 procs for 433 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933111613 -388.935141505 -388.935141505 Force two-norm initial, final = 0.553345 3.32802e-05 Force max component initial, final = 0.518948 2.07459e-05 Final line search alpha, max atom move = 1 2.07459e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40745 | 0.40745 | 0.40745 | 0.0 | 83.83 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 4.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 5.45 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.21 Other | | 0.03161 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 772867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772867 -388.9129 -388.9129 157.96241 119.30699 34.75009 319.83016 -388.9129 0 772900 -388.91396 -388.91396 6.2342678 18.30928 -15.680125 16.073648 -388.91396 0 773000 -388.91407 -388.91407 -0.31664588 -2.1953429 2.8112648 -1.5658596 -388.91407 0 773100 -388.91408 -388.91408 0.85639902 0.33679835 0.8086909 1.4237078 -388.91408 0 773200 -388.91408 -388.91408 0.18390857 0.65922039 -0.20709498 0.099600287 -388.91408 0 773300 -388.91408 -388.91408 0.22645099 -0.020543727 0.87380624 -0.17390956 -388.91408 0 773400 -388.91408 -388.91408 0.2111709 0.066457498 0.23397617 0.33307905 -388.91408 0 773500 -388.91408 -388.91408 0.096119408 0.011038198 0.1712213 0.10609872 -388.91408 0 773600 -388.91408 -388.91408 0.0030714745 0.029627072 0.15075692 -0.17116957 -388.91408 0 773697 -388.91408 -388.91408 -0.00066494825 0.0041595055 -0.0021939231 -0.0039604272 -388.91408 0 Loop time of 1.15947 on 1 procs for 830 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912901458 -388.914077508 -388.914077508 Force two-norm initial, final = 0.432708 9.09066e-06 Force max component initial, final = 0.387707 5.04339e-06 Final line search alpha, max atom move = 1 5.04339e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95276 | 0.95276 | 0.95276 | 0.0 | 82.17 Neigh | 0.028343 | 0.028343 | 0.028343 | 0.0 | 2.44 Comm | 0.047664 | 0.047664 | 0.047664 | 0.0 | 4.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.08 Other | | 0.1296 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 773697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773697 -388.90395 -388.90395 109.63641 111.83173 19.097601 197.97991 -388.90395 0 773700 -388.904 -388.904 126.48405 62.1453 104.94624 212.36062 -388.904 0 773800 -388.90442 -388.90442 -0.19406939 -0.63380822 -0.69409145 0.74569152 -388.90442 0 773900 -388.90442 -388.90442 -0.83292082 0.3818924 -1.9724457 -0.9082092 -388.90442 0 774000 -388.90442 -388.90442 0.052897288 0.1038961 0.05267424 0.0021215226 -388.90442 0 774100 -388.90442 -388.90442 -0.0015813577 -0.0049113718 0.01020741 -0.010040111 -388.90442 0 774140 -388.90442 -388.90442 -0.00063504749 -0.00085989446 -0.00054767466 -0.00049757335 -388.90442 0 Loop time of 0.412225 on 1 procs for 443 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903953311 -388.904420581 -388.904420581 Force two-norm initial, final = 0.286295 1.78087e-06 Force max component initial, final = 0.240067 1.04283e-06 Final line search alpha, max atom move = 1 1.04283e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34223 | 0.34223 | 0.34223 | 0.0 | 83.02 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.90 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.13 Other | | 0.04062 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 774140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774140 -388.90183 -388.90183 39.10942 46.40894 1.1141079 69.805212 -388.90183 0 774200 -388.90189 -388.90189 0.75414649 -8.9234415 6.8936813 4.2921998 -388.90189 0 774300 -388.90189 -388.90189 -0.53801041 -0.17171805 -0.66895271 -0.77336046 -388.90189 0 774400 -388.90189 -388.90189 -0.025743656 -0.46038455 0.1034112 0.27974238 -388.90189 0 774500 -388.90189 -388.90189 0.001375982 0.010367281 -0.0041739965 -0.0020653384 -388.90189 0 774600 -388.90189 -388.90189 0.0051783702 0.013554936 -0.00068122982 0.0026614041 -388.90189 0 774700 -388.90189 -388.90189 3.3559744e-05 5.5721047e-05 0.00010037266 -5.5414475e-05 -388.90189 0 774800 -388.90189 -388.90189 7.1014395e-08 3.2564734e-07 -4.8626599e-08 -6.3977553e-08 -388.90189 0 774900 -388.90189 -388.90189 -2.0157577e-08 -1.8792288e-08 -1.2955917e-08 -2.8724527e-08 -388.90189 0 774988 -388.90189 -388.90189 -4.765514e-09 -7.3358019e-09 -2.4822351e-09 -4.478505e-09 -388.90189 0 Loop time of 0.799842 on 1 procs for 848 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901827756 -388.901886215 -388.901886215 Force two-norm initial, final = 0.104794 1.30404e-11 Force max component initial, final = 0.0846614 8.89742e-12 Final line search alpha, max atom move = 1 8.89742e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66786 | 0.66786 | 0.66786 | 0.0 | 83.50 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.58 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 2.45 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.10 Other | | 0.08279 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 774988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774988 -388.9039 -388.9039 -29.769884 -19.574273 -18.060406 -51.674974 -388.9039 0 775000 -388.90393 -388.90393 -2.4162673 -1.9819159 -5.6545655 0.38767936 -388.90393 0 775100 -388.90394 -388.90394 -0.032915498 -1.3573671 0.62939316 0.62922748 -388.90394 0 775200 -388.90394 -388.90394 0.26642405 0.12195432 0.41120762 0.26611022 -388.90394 0 775300 -388.90394 -388.90394 -0.0045126642 0.020699927 -0.020765001 -0.013472919 -388.90394 0 775400 -388.90394 -388.90394 0.00029163961 0.00010703367 0.00045371452 0.00031417065 -388.90394 0 775500 -388.90394 -388.90394 9.9197176e-06 7.9311703e-06 1.2380344e-05 9.4476385e-06 -388.90394 0 775600 -388.90394 -388.90394 2.5478472e-08 4.8454107e-09 -1.4408524e-09 7.3030857e-08 -388.90394 0 775639 -388.90394 -388.90394 3.9889957e-09 2.1280127e-09 7.5081942e-09 2.3307802e-09 -388.90394 0 Loop time of 0.492195 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903899372 -388.903935577 -388.903935577 Force two-norm initial, final = 0.0733829 1.43104e-11 Force max component initial, final = 0.062677 9.10632e-12 Final line search alpha, max atom move = 1 9.10632e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41922 | 0.41922 | 0.41922 | 0.0 | 85.17 Neigh | 0.0099652 | 0.0099652 | 0.0099652 | 0.0 | 2.02 Comm | 0.014907 | 0.014907 | 0.014907 | 0.0 | 3.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.13 Other | | 0.04735 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 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 : 775639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775639 -388.91236 -388.91236 -98.070344 -80.900137 -35.4983 -177.8126 -388.91236 0 775700 -388.91275 -388.91275 -3.3387166 -0.87728328 -12.654185 3.5153185 -388.91275 0 775800 -388.91276 -388.91276 -0.59326058 -0.43780855 -1.0215069 -0.32046629 -388.91276 0 775900 -388.91276 -388.91276 0.050462446 0.28360554 -0.080383812 -0.051834391 -388.91276 0 776000 -388.91276 -388.91276 0.090324353 -0.083095164 0.029818782 0.32424944 -388.91276 0 776100 -388.91276 -388.91276 -7.3514696e-05 -0.0011611466 -0.0013857088 0.0023263114 -388.91276 0 776103 -388.91276 -388.91276 0.00038277884 -0.0042233608 0.0021830741 0.0031886232 -388.91276 0 Loop time of 0.363225 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 = -388.912360931 -388.912763882 -388.912763882 Force two-norm initial, final = 0.249639 9.18748e-06 Force max component initial, final = 0.215659 5.12155e-06 Final line search alpha, max atom move = 1 5.12155e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29807 | 0.29807 | 0.29807 | 0.0 | 82.06 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 5.35 Comm | 0.011413 | 0.011413 | 0.011413 | 0.0 | 3.14 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03378 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 776103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776103 -388.93166 -388.93166 -150.96713 -101.28931 -49.42023 -302.19186 -388.93166 0 776200 -388.93276 -388.93276 4.6232669 -9.7676057 24.261917 -0.62451085 -388.93276 0 776300 -388.93276 -388.93276 3.0570505 2.3530316 -0.50461911 7.322739 -388.93276 0 776400 -388.93277 -388.93277 -0.029827213 -0.18184095 0.055011444 0.037347864 -388.93277 0 776500 -388.93277 -388.93277 -0.011646303 -0.083453649 -0.011516471 0.060031211 -388.93277 0 776524 -388.93277 -388.93277 -0.010748241 -0.0087909883 -0.018412751 -0.0050409841 -388.93277 0 Loop time of 0.407046 on 1 procs for 421 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931658309 -388.932765597 -388.932765597 Force two-norm initial, final = 0.405911 4.1202e-05 Force max component initial, final = 0.366443 2.23214e-05 Final line search alpha, max atom move = 1 2.23214e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35568 | 0.35568 | 0.35568 | 0.0 | 87.38 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 2.67 Comm | 0.0098526 | 0.0098526 | 0.0098526 | 0.0 | 2.42 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.10 Other | | 0.03018 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 776524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776524 -388.96429 -388.96429 -176.85345 -64.982009 -60.865013 -404.71332 -388.96429 0 776600 -388.96616 -388.96616 40.052995 48.823574 49.933962 21.40145 -388.96616 0 776700 -388.96619 -388.96619 0.087456066 -2.2240621 -1.607732 4.0941623 -388.96619 0 776800 -388.96619 -388.96619 -2.2664175 -1.2738803 -5.6934254 0.16805326 -388.96619 0 776900 -388.9662 -388.9662 5.3347521 6.3375544 2.4577749 7.2089268 -388.9662 0 777000 -388.9662 -388.9662 0.21515851 1.6397405 -1.1449369 0.15067192 -388.9662 0 777100 -388.9662 -388.9662 -0.084687247 -0.51213478 0.099051017 0.15902203 -388.9662 0 777200 -388.9662 -388.9662 0.078215807 0.97272432 0.020385823 -0.75846272 -388.9662 0 777294 -388.9662 -388.9662 -0.0031918878 -0.0013887044 0.0011858007 -0.0093727596 -388.9662 0 Loop time of 0.644777 on 1 procs for 770 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96428694 -388.966201272 -388.966201272 Force two-norm initial, final = 0.523148 1.95393e-05 Force max component initial, final = 0.490617 1.13614e-05 Final line search alpha, max atom move = 1 1.13614e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53285 | 0.53285 | 0.53285 | 0.0 | 82.64 Neigh | 0.037061 | 0.037061 | 0.037061 | 0.0 | 5.75 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 2.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.05467 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 777294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777294 -389.0097 -389.0097 -181.62449 0.23838982 -69.116896 -475.99496 -389.0097 0 777300 -389.01142 -389.01142 -1.5961938 -11.287873 -14.706091 21.205383 -389.01142 0 777400 -389.01234 -389.01234 7.9800247 -5.640544 1.5343195 28.046299 -389.01234 0 777500 -389.01237 -389.01237 0.013364074 6.8498139 -11.068789 4.2590669 -389.01237 0 777600 -389.01237 -389.01237 2.2033574 1.1792255 1.0965588 4.3342877 -389.01237 0 777700 -389.01237 -389.01237 0.24639137 0.32723841 0.35145876 0.060476943 -389.01237 0 777800 -389.01237 -389.01237 -0.13406872 0.25277662 -0.15828585 -0.49669692 -389.01237 0 777900 -389.01237 -389.01237 0.016431479 -0.036187998 0.033815204 0.05166723 -389.01237 0 778000 -389.01237 -389.01237 0.0081350475 0.0087652394 0.0082600369 0.0073798662 -389.01237 0 778100 -389.01237 -389.01237 3.4599149e-05 5.3902943e-05 -9.3896295e-05 0.0001437908 -389.01237 0 778200 -389.01237 -389.01237 1.9218052e-08 6.3921265e-09 -1.364685e-09 5.2626713e-08 -389.01237 0 778225 -389.01237 -389.01237 -6.9635319e-11 2.1435071e-09 -4.0520802e-09 1.6996671e-09 -389.01237 0 Loop time of 1.01292 on 1 procs for 931 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009700099 -389.012372784 -389.012372784 Force two-norm initial, final = 0.609731 1.71872e-11 Force max component initial, final = 0.576828 4.90899e-12 Final line search alpha, max atom move = 1 4.90899e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77895 | 0.77895 | 0.77895 | 0.0 | 76.90 Neigh | 0.1261 | 0.1261 | 0.1261 | 0.0 | 12.45 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 2.45 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.09 Other | | 0.08186 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 157 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 : 778225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778225 -389.06568 -389.06568 -173.92512 75.006629 -63.45849 -533.32351 -389.06568 0 778300 -389.06897 -389.06897 -43.673137 -24.202553 -59.250238 -47.566619 -389.06897 0 778400 -389.0691 -389.0691 1.5851219 0.88900529 -5.6477714 9.5141317 -389.0691 0 778500 -389.0691 -389.0691 -0.3767562 -0.86069241 1.1045375 -1.3741137 -389.0691 0 778600 -389.0691 -389.0691 -0.51140025 -0.25508966 -1.7534529 0.47434184 -389.0691 0 778700 -389.0691 -389.0691 0.052265451 0.15381538 0.1061063 -0.10312532 -389.0691 0 778711 -389.0691 -389.0691 -0.0086550674 0.0096230907 -0.012929792 -0.022658501 -389.0691 0 Loop time of 0.631212 on 1 procs for 486 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065678414 -389.069103138 -389.069103138 Force two-norm initial, final = 0.68911 4.21675e-05 Force max component initial, final = 0.646067 2.74481e-05 Final line search alpha, max atom move = 1 2.74481e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44085 | 0.44085 | 0.44085 | 0.0 | 69.84 Neigh | 0.11253 | 0.11253 | 0.11253 | 0.0 | 17.83 Comm | 0.030024 | 0.030024 | 0.030024 | 0.0 | 4.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.0471 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 132 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 : 778711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778711 -389.12938 -389.12938 -173.76303 134.05595 -41.614331 -613.73072 -389.12938 0 778800 -389.13379 -389.13379 14.961347 38.49142 -14.187333 20.579956 -389.13379 0 778900 -389.13381 -389.13381 0.0046850483 -0.59018882 0.64305692 -0.038812956 -389.13381 0 779000 -389.13382 -389.13382 0.063202618 0.11452908 0.45954191 -0.38446313 -389.13382 0 779100 -389.13382 -389.13382 -0.026589859 -0.090304428 0.01091178 -0.00037692997 -389.13382 0 779200 -389.13382 -389.13382 -0.00018958778 0.00055098821 0.00043226026 -0.0015520118 -389.13382 0 779300 -389.13382 -389.13382 7.4044148e-06 1.3352123e-05 1.1149112e-05 -2.2879909e-06 -389.13382 0 779391 -389.13382 -389.13382 3.5781427e-09 -2.6112706e-08 -1.835113e-08 5.5198264e-08 -389.13382 0 Loop time of 0.765126 on 1 procs for 680 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129381008 -389.133815359 -389.133815359 Force two-norm initial, final = 0.797999 8.05291e-11 Force max component initial, final = 0.74321 6.68451e-11 Final line search alpha, max atom move = 1 6.68451e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6228 | 0.6228 | 0.6228 | 0.0 | 81.40 Neigh | 0.045513 | 0.045513 | 0.045513 | 0.0 | 5.95 Comm | 0.02096 | 0.02096 | 0.02096 | 0.0 | 2.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.11 Other | | 0.07493 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 779391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779391 -389.19908 -389.19908 -210.90499 141.97478 -14.715439 -759.97432 -389.19908 0 779400 -389.20315 -389.20315 -325.03522 -322.23038 -376.3419 -276.53337 -389.20315 0 779500 -389.20532 -389.20532 -4.7400033 -1.4912875 -8.3740454 -4.3546771 -389.20532 0 779600 -389.20534 -389.20534 -5.2815651 -4.5875942 -5.2171922 -6.0399088 -389.20534 0 779700 -389.20534 -389.20534 -0.26704021 -0.37350813 -0.10739606 -0.32021644 -389.20534 0 779800 -389.20534 -389.20534 -4.5083762e-05 -0.0014783194 -0.0020364426 0.0033795106 -389.20534 0 779900 -389.20534 -389.20534 -1.7594245e-06 4.0942459e-05 -4.1351887e-05 -4.8688449e-06 -389.20534 0 780000 -389.20534 -389.20534 7.2805929e-08 1.7203586e-08 1.3567321e-07 6.5540994e-08 -389.20534 0 780088 -389.20534 -389.20534 -1.2050659e-09 -3.3766302e-08 5.3768186e-10 2.9613423e-08 -389.20534 0 Loop time of 0.66334 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199082749 -389.205340739 -389.205340739 Force two-norm initial, final = 0.973522 5.49721e-11 Force max component initial, final = 0.919967 4.08506e-11 Final line search alpha, max atom move = 1 4.08506e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53315 | 0.53315 | 0.53315 | 0.0 | 80.37 Neigh | 0.044183 | 0.044183 | 0.044183 | 0.0 | 6.66 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 3.26 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.13 Other | | 0.06332 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 101 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 : 780088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780088 -389.27688 -389.27688 -305.53808 66.678574 -8.9021732 -974.39063 -389.27688 0 780100 -389.28398 -389.28398 -3.1513256 112.76169 -101.6563 -20.559365 -389.28398 0 780200 -389.28627 -389.28627 -21.935351 -26.246208 2.0434882 -41.603333 -389.28627 0 780300 -389.28633 -389.28633 -0.20749568 -6.7287293 -0.18004365 6.2862859 -389.28633 0 780400 -389.28634 -389.28634 0.093579747 -2.6140493 1.6620221 1.2327664 -389.28634 0 780500 -389.28634 -389.28634 -0.030396294 0.35146792 0.13888436 -0.58154116 -389.28634 0 780600 -389.28634 -389.28634 0.010537009 0.065516891 -0.00046508697 -0.033440776 -389.28634 0 780700 -389.28634 -389.28634 -0.00057177636 0.044127567 0.033922928 -0.079765824 -389.28634 0 780800 -389.28634 -389.28634 0.0031539552 0.012405976 0.0093937217 -0.012337832 -389.28634 0 780900 -389.28634 -389.28634 2.0735795e-06 -8.1961247e-06 1.5090076e-05 -6.7321251e-07 -389.28634 0 780968 -389.28634 -389.28634 3.0124968e-08 1.3388463e-07 -5.4951445e-08 1.1441718e-08 -389.28634 0 Loop time of 1.02624 on 1 procs for 880 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276876294 -389.286340816 -389.286340816 Force two-norm initial, final = 1.22186 2.38091e-10 Force max component initial, final = 1.17898 1.61873e-10 Final line search alpha, max atom move = 1 1.61873e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79911 | 0.79911 | 0.79911 | 0.0 | 77.87 Neigh | 0.087286 | 0.087286 | 0.087286 | 0.0 | 8.51 Comm | 0.041259 | 0.041259 | 0.041259 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.11 Other | | 0.09728 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780968 -389.36896 -389.36896 -414.88304 -49.138454 -26.596804 -1168.9138 -389.36896 0 781000 -389.38055 -389.38055 -85.276832 -34.581168 -105.46973 -115.77959 -389.38055 0 781100 -389.38188 -389.38188 3.1765549 5.7475845 2.1584902 1.6235898 -389.38188 0 781200 -389.38189 -389.38189 0.2319058 0.45322273 -0.6023238 0.84481848 -389.38189 0 781300 -389.38189 -389.38189 0.15031133 0.21046502 0.13572884 0.10474013 -389.38189 0 781400 -389.38189 -389.38189 0.11975138 0.25136375 -0.070390004 0.17828041 -389.38189 0 781500 -389.38189 -389.38189 0.039749623 -0.036790679 0.093307876 0.062731672 -389.38189 0 781600 -389.38189 -389.38189 0.0086521424 -0.0022904447 0.029289119 -0.0010422474 -389.38189 0 781700 -389.38189 -389.38189 -1.2317832e-05 -0.008649541 0.0082463653 0.00036622221 -389.38189 0 781798 -389.38189 -389.38189 1.421386e-05 1.5133135e-05 1.6670489e-05 1.0837954e-05 -389.38189 0 Loop time of 1.23133 on 1 procs for 830 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368957712 -389.381893297 -389.381893297 Force two-norm initial, final = 1.45957 3.169e-08 Force max component initial, final = 1.41343 2.01427e-08 Final line search alpha, max atom move = 1 2.01427e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98548 | 0.98548 | 0.98548 | 0.0 | 80.03 Neigh | 0.087643 | 0.087643 | 0.087643 | 0.0 | 7.12 Comm | 0.042985 | 0.042985 | 0.042985 | 0.0 | 3.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.1142 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 781798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781798 -389.47857 -389.47857 -477.48519 -139.68161 -39.888456 -1252.8855 -389.47857 0 781800 -389.4792 -389.4792 -151.25205 -243.62491 -266.25392 56.122683 -389.4792 0 781900 -389.49282 -389.49282 -58.931957 44.97469 -203.80136 -17.969206 -389.49282 0 782000 -389.49298 -389.49298 -2.5948799 -2.4051329 -5.6976311 0.31812425 -389.49298 0 782100 -389.49299 -389.49299 0.97389922 0.72123146 1.2042433 0.9962229 -389.49299 0 782200 -389.49299 -389.49299 0.44100593 -0.026055051 0.5914862 0.75758663 -389.49299 0 782300 -389.49299 -389.49299 0.31582471 0.076323865 0.72390235 0.14724793 -389.49299 0 782400 -389.49299 -389.49299 0.052134476 0.11350526 -0.026846581 0.069744751 -389.49299 0 782500 -389.49299 -389.49299 0.055707673 0.053830701 0.065122668 0.048169651 -389.49299 0 782600 -389.49299 -389.49299 -0.0058667726 0.0072385363 -0.023713587 -0.0011252666 -389.49299 0 782618 -389.49299 -389.49299 -0.0001308038 -0.00011913067 -0.00012486858 -0.00014841215 -389.49299 0 Loop time of 0.813979 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478571054 -389.492994489 -389.492994489 Force two-norm initial, final = 1.57342 9.41941e-07 Force max component initial, final = 1.51374 2.26755e-07 Final line search alpha, max atom move = 1 2.26755e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64563 | 0.64563 | 0.64563 | 0.0 | 79.32 Neigh | 0.062762 | 0.062762 | 0.062762 | 0.0 | 7.71 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 3.28 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.12 Other | | 0.07767 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 137 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 : 782618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782618 -389.59944 -389.59944 -471.4543 -180.04879 -14.106564 -1220.2076 -389.59944 0 782700 -389.61245 -389.61245 30.922673 42.872544 8.4039542 41.491521 -389.61245 0 782800 -389.61281 -389.61281 2.3783516 10.939121 5.8370157 -9.6410822 -389.61281 0 782900 -389.61282 -389.61282 1.4000777 2.2474361 1.9314598 0.02133732 -389.61282 0 783000 -389.61282 -389.61282 -0.22944613 0.1191117 0.045868446 -0.85331854 -389.61282 0 783100 -389.61282 -389.61282 -0.0078577385 -0.0079429616 -0.011657277 -0.0039729766 -389.61282 0 783200 -389.61282 -389.61282 -0.00027808438 -0.00083064444 -0.0031046173 0.0031010086 -389.61282 0 783300 -389.61282 -389.61282 7.5961943e-05 1.8660357e-05 9.2261675e-05 0.0001169638 -389.61282 0 783400 -389.61282 -389.61282 -3.4705198e-07 -3.0670786e-07 -3.2006879e-07 -4.1437929e-07 -389.61282 0 783429 -389.61282 -389.61282 -2.0442039e-08 -1.8765482e-08 -3.3096154e-08 -9.4644828e-09 -389.61282 0 Loop time of 0.920869 on 1 procs for 811 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599437196 -389.612820142 -389.612820142 Force two-norm initial, final = 1.54083 5.59372e-11 Force max component initial, final = 1.47302 3.99254e-11 Final line search alpha, max atom move = 1 3.99254e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68808 | 0.68808 | 0.68808 | 0.0 | 74.72 Neigh | 0.11681 | 0.11681 | 0.11681 | 0.0 | 12.68 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 4.50 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.07338 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783429 -389.71772 -389.71772 -407.05315 -198.31164 54.621058 -1077.4689 -389.71772 0 783500 -389.72744 -389.72744 -68.321366 -131.15589 19.616479 -93.424688 -389.72744 0 783600 -389.72791 -389.72791 2.1913625 6.6191308 3.4525961 -3.4976394 -389.72791 0 783700 -389.72793 -389.72793 -2.5844268 1.246379 3.1610662 -12.160726 -389.72793 0 783800 -389.72793 -389.72793 -0.032118767 -0.063254226 -0.0027232157 -0.030378858 -389.72793 0 783900 -389.72793 -389.72793 0.12930147 0.21024314 0.095425256 0.082236024 -389.72793 0 784000 -389.72793 -389.72793 0.043670158 0.061024606 0.093799837 -0.023813969 -389.72793 0 784100 -389.72793 -389.72793 0.0083150528 -0.014946788 0.026245846 0.013646101 -389.72793 0 Loop time of 0.881613 on 1 procs for 671 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.717715429 -389.727928315 -389.727928315 Force two-norm initial, final = 1.37188 4.16333e-05 Force max component initial, final = 1.29975 3.16414e-05 Final line search alpha, max atom move = 1 3.16414e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70877 | 0.70877 | 0.70877 | 0.0 | 80.39 Neigh | 0.070379 | 0.070379 | 0.070379 | 0.0 | 7.98 Comm | 0.036905 | 0.036905 | 0.036905 | 0.0 | 4.19 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.10 Other | | 0.06457 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 124 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 : 784100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784100 -389.81658 -389.81658 -311.94184 -232.49402 140.33679 -843.66831 -389.81658 0 784200 -389.82255 -389.82255 33.486233 56.402151 1.2625522 42.793997 -389.82255 0 784300 -389.82268 -389.82268 0.90788476 1.3576014 -0.074761782 1.4408147 -389.82268 0 784400 -389.82269 -389.82269 0.48696569 0.30784412 1.1836143 -0.030561317 -389.82269 0 784500 -389.82269 -389.82269 0.022591577 -0.066592618 -0.04365704 0.17802439 -389.82269 0 784600 -389.82269 -389.82269 0.12356769 0.12985773 0.2666841 -0.025838745 -389.82269 0 784700 -389.82269 -389.82269 -0.0058100699 -0.12240916 0.12064108 -0.015662131 -389.82269 0 784800 -389.82269 -389.82269 -0.0204261 -0.076574988 -0.011881653 0.027178341 -389.82269 0 784900 -389.82269 -389.82269 0.00023228799 0.0010872532 -0.0003491821 -4.1207083e-05 -389.82269 0 785000 -389.82269 -389.82269 2.1492438e-08 -7.8475172e-06 4.8297351e-06 3.0822595e-06 -389.82269 0 785080 -389.82269 -389.82269 -9.2795348e-09 -1.357845e-08 -4.9527903e-09 -9.3073645e-09 -389.82269 0 Loop time of 1.03806 on 1 procs for 980 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.816581153 -389.822692151 -389.822692151 Force two-norm initial, final = 1.10728 2.54591e-11 Force max component initial, final = 1.01713 1.63646e-11 Final line search alpha, max atom move = 1 1.63646e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85476 | 0.85476 | 0.85476 | 0.0 | 82.34 Neigh | 0.06181 | 0.06181 | 0.06181 | 0.0 | 5.95 Comm | 0.030312 | 0.030312 | 0.030312 | 0.0 | 2.92 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.11 Other | | 0.08983 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 146 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 : 785080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785080 -389.88212 -389.88212 -202.66922 -283.73392 222.75764 -547.03137 -389.88212 0 785100 -389.88428 -389.88428 19.954605 15.444644 20.624801 23.794371 -389.88428 0 785200 -389.88459 -389.88459 -9.4004404 -1.6869392 -12.715573 -13.79881 -389.88459 0 785300 -389.88461 -389.88461 0.50010366 0.92815478 0.45296069 0.11919551 -389.88461 0 785400 -389.88461 -389.88461 -0.033820677 0.11237335 -0.13884759 -0.074987795 -389.88461 0 785500 -389.88461 -389.88461 -0.0038337539 0.033680828 -0.017458228 -0.027723862 -389.88461 0 785600 -389.88461 -389.88461 -1.0616008e-06 0.0002706859 -0.00020527183 -6.8598871e-05 -389.88461 0 785700 -389.88461 -389.88461 1.44667e-06 1.5433242e-05 -1.6959446e-05 5.8662138e-06 -389.88461 0 785800 -389.88461 -389.88461 2.4397308e-07 1.3694223e-06 -1.0243352e-06 3.8683212e-07 -389.88461 0 785900 -389.88461 -389.88461 1.8147034e-09 8.1628437e-09 6.6221483e-09 -9.3408818e-09 -389.88461 0 785936 -389.88461 -389.88461 3.4852755e-09 -8.6417738e-10 4.3779651e-09 6.9420388e-09 -389.88461 0 Loop time of 0.972955 on 1 procs for 856 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.882116497 -389.884605359 -389.884605359 Force two-norm initial, final = 0.81185 1.69615e-11 Force max component initial, final = 0.659249 8.3666e-12 Final line search alpha, max atom move = 1 8.3666e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75873 | 0.75873 | 0.75873 | 0.0 | 77.98 Neigh | 0.058444 | 0.058444 | 0.058444 | 0.0 | 6.01 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 2.19 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.09 Other | | 0.1335 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 785936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785936 -389.90773 -389.90773 -89.807554 -329.32347 286.88679 -226.98598 -389.90773 0 786000 -389.90817 -389.90817 -5.5083345 -0.14299727 -15.598368 -0.78363864 -389.90817 0 786100 -389.90818 -389.90818 0.14451217 -0.27801745 -0.13738924 0.8489432 -389.90818 0 786200 -389.90818 -389.90818 0.011985658 -0.23383016 0.31807473 -0.048287597 -389.90818 0 786300 -389.90818 -389.90818 -0.0032754398 -0.058126001 -0.060320827 0.10862051 -389.90818 0 786400 -389.90818 -389.90818 4.0525179e-05 -3.4274712e-06 8.4456699e-05 4.054631e-05 -389.90818 0 786500 -389.90818 -389.90818 1.2064521e-06 1.7057669e-06 6.761017e-07 1.2374877e-06 -389.90818 0 786600 -389.90818 -389.90818 -3.1739267e-09 -1.895079e-09 -8.0971496e-09 4.704486e-10 -389.90818 0 786622 -389.90818 -389.90818 2.9139979e-08 3.4213072e-08 3.7183436e-08 1.6023429e-08 -389.90818 0 Loop time of 0.679137 on 1 procs for 686 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.907730848 -389.90818443 -389.90818443 Force two-norm initial, final = 0.597516 6.71369e-11 Force max component initial, final = 0.39679 4.47862e-11 Final line search alpha, max atom move = 1 4.47862e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5929 | 0.5929 | 0.5929 | 0.0 | 87.30 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.27 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.34 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.0473 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 786622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786622 -389.89607 -389.89607 20.981835 -341.13718 323.73043 80.352251 -389.89607 0 786700 -389.89624 -389.89624 1.0026435 0.89564 0.51292856 1.5993621 -389.89624 0 786800 -389.89624 -389.89624 0.060268232 0.04833068 0.32863811 -0.19616409 -389.89624 0 786900 -389.89624 -389.89624 -0.0020834637 0.023748004 -0.015671652 -0.014326744 -389.89624 0 787000 -389.89624 -389.89624 -0.00036385689 0.0009825411 -0.0017834455 -0.00029066629 -389.89624 0 787100 -389.89624 -389.89624 1.3140332e-07 9.5694461e-08 1.635806e-07 1.3493491e-07 -389.89624 0 787200 -389.89624 -389.89624 -1.03122e-09 -9.8236392e-09 2.6744356e-09 4.0555436e-09 -389.89624 0 787220 -389.89624 -389.89624 1.0860729e-08 1.6915703e-09 2.5499034e-08 5.3915835e-09 -389.89624 0 Loop time of 0.590009 on 1 procs for 598 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.896072979 -389.896242752 -389.896242752 Force two-norm initial, final = 0.57593 3.15379e-11 Force max component initial, final = 0.410985 3.07134e-11 Final line search alpha, max atom move = 1 3.07134e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5291 | 0.5291 | 0.5291 | 0.0 | 89.68 Neigh | 0.0057321 | 0.0057321 | 0.0057321 | 0.0 | 0.97 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 2.17 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.04169 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 787220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787220 -389.85715 -389.85715 123.62846 -303.04927 332.31055 341.62409 -389.85715 0 787300 -389.85815 -389.85815 -1.8980172 5.7885823 -5.5762189 -5.9064149 -389.85815 0 787400 -389.85816 -389.85816 -0.23665274 -0.1612521 -0.31748742 -0.2312187 -389.85816 0 787500 -389.85816 -389.85816 0.20034136 0.25389044 0.22154958 0.12558406 -389.85816 0 787600 -389.85816 -389.85816 8.1534359e-05 9.605105e-05 7.2390292e-05 7.6161734e-05 -389.85816 0 787700 -389.85816 -389.85816 -2.3252795e-07 -6.7869729e-07 -2.8882184e-06 2.8693319e-06 -389.85816 0 787800 -389.85816 -389.85816 -4.9943259e-08 -6.1610253e-08 -3.0034999e-08 -5.8184526e-08 -389.85816 0 787878 -389.85816 -389.85816 -1.2731236e-08 -1.9198268e-08 7.4304602e-11 -1.9069744e-08 -389.85816 0 Loop time of 1.09326 on 1 procs for 658 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.857153648 -389.858156882 -389.858156882 Force two-norm initial, final = 0.691109 3.40566e-11 Force max component initial, final = 0.411581 2.31382e-11 Final line search alpha, max atom move = 1 2.31382e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88481 | 0.88481 | 0.88481 | 0.0 | 80.93 Neigh | 0.056713 | 0.056713 | 0.056713 | 0.0 | 5.19 Comm | 0.042036 | 0.042036 | 0.042036 | 0.0 | 3.84 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.1089 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 787878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787878 -389.80428 -389.80428 206.65241 -218.98007 317.39835 521.53895 -389.80428 0 787900 -389.80608 -389.80608 -24.657335 -27.155306 -22.534334 -24.282366 -389.80608 0 788000 -389.80631 -389.80631 -0.51002427 -0.1859783 0.084457168 -1.4285517 -389.80631 0 788100 -389.80631 -389.80631 -0.3235921 -0.25909029 -0.9456668 0.23398078 -389.80631 0 788200 -389.80631 -389.80631 -0.25138329 -0.077293246 -0.50892731 -0.1679293 -389.80631 0 788300 -389.80631 -389.80631 0.065602719 0.036694726 0.10948803 0.050625401 -389.80631 0 788400 -389.80631 -389.80631 0.067179583 -0.028124607 0.10374573 0.12591763 -389.80631 0 788500 -389.80631 -389.80631 0.01692574 0.044092616 -0.0059604496 0.012645054 -389.80631 0 788600 -389.80631 -389.80631 0.0020301918 0.061730525 -0.041973938 -0.013666012 -389.80631 0 788622 -389.80631 -389.80631 0.00085182953 -0.00032274294 5.197262e-05 0.0028262589 -389.80631 0 Loop time of 1.14949 on 1 procs for 744 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.804279087 -389.806307999 -389.806307999 Force two-norm initial, final = 0.800429 6.46676e-06 Force max component initial, final = 0.628423 3.40537e-06 Final line search alpha, max atom move = 1 3.40537e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9424 | 0.9424 | 0.9424 | 0.0 | 81.98 Neigh | 0.050095 | 0.050095 | 0.050095 | 0.0 | 4.36 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 4.25 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.07 Other | | 0.1072 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 61 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 : 788622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788622 -389.74995 -389.74995 259.85417 -105.05497 286.86351 597.75397 -389.74995 0 788700 -389.75246 -389.75246 -10.02742 24.685328 -31.97519 -22.792398 -389.75246 0 788800 -389.7525 -389.7525 1.9108993 0.34584357 3.7303959 1.6564585 -389.7525 0 788900 -389.7525 -389.7525 -0.54162261 -1.9981878 0.017767044 0.35555293 -389.7525 0 789000 -389.7525 -389.7525 0.088421567 -0.20839953 0.26211483 0.2115494 -389.7525 0 789100 -389.7525 -389.7525 0.050205775 0.022042482 0.060334107 0.068240737 -389.7525 0 789200 -389.7525 -389.7525 -0.0015415054 -0.0024159447 -0.001253883 -0.00095468861 -389.7525 0 789300 -389.7525 -389.7525 0.0003155199 0.00047352526 -3.906214e-05 0.00051209659 -389.7525 0 789400 -389.7525 -389.7525 5.3637813e-07 -3.9968719e-06 5.4624686e-06 1.4353763e-07 -389.7525 0 789500 -389.7525 -389.7525 2.6044311e-09 -4.7839296e-10 1.525362e-09 6.7663241e-09 -389.7525 0 789534 -389.7525 -389.7525 -1.2805579e-09 -1.7299134e-09 4.6385574e-10 -2.5756161e-09 -389.7525 0 Loop time of 0.790917 on 1 procs for 912 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.749954061 -389.752497753 -389.752497753 Force two-norm initial, final = 0.831435 5.87485e-12 Force max component initial, final = 0.720427 3.1042e-12 Final line search alpha, max atom move = 1 3.1042e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67929 | 0.67929 | 0.67929 | 0.0 | 85.89 Neigh | 0.019195 | 0.019195 | 0.019195 | 0.0 | 2.43 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 2.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.11 Other | | 0.06963 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 789534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789534 -389.70354 -389.70354 287.14029 24.647947 247.37249 589.40043 -389.70354 0 789600 -389.70594 -389.70594 -1.363524 -7.2314176 -6.0811692 9.2220147 -389.70594 0 789700 -389.70599 -389.70599 1.1070817 0.23991896 3.0572052 0.024121089 -389.70599 0 789800 -389.70599 -389.70599 0.91463776 0.98622601 3.2298887 -1.4722014 -389.70599 0 789900 -389.70599 -389.70599 -0.54080229 -0.46768578 -0.23636619 -0.91835489 -389.70599 0 790000 -389.70599 -389.70599 -0.038617205 -0.3151735 -0.096777464 0.29609935 -389.70599 0 790100 -389.70599 -389.70599 0.10041201 0.19241312 0.098461232 0.010361679 -389.70599 0 790200 -389.70599 -389.70599 -0.016136826 -0.014858841 0.029962676 -0.063514313 -389.70599 0 790300 -389.70599 -389.70599 0.0057144315 0.0043141205 0.0082642139 0.0045649603 -389.70599 0 790400 -389.70599 -389.70599 1.318706e-05 7.6380345e-05 -4.0532908e-05 3.7137432e-06 -389.70599 0 790500 -389.70599 -389.70599 1.1104317e-07 1.6580367e-07 6.4210285e-07 -4.7477703e-07 -389.70599 0 790600 -389.70599 -389.70599 8.2833244e-08 5.3115891e-08 9.3599318e-08 1.0178452e-07 -389.70599 0 790675 -389.70599 -389.70599 1.0644234e-08 1.175624e-09 4.7584327e-09 2.5998644e-08 -389.70599 0 Loop time of 1.01567 on 1 procs for 1141 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.703542624 -389.705991422 -389.705991422 Force two-norm initial, final = 0.792994 3.26304e-11 Force max component initial, final = 0.710575 3.13453e-11 Final line search alpha, max atom move = 1 3.13453e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85525 | 0.85525 | 0.85525 | 0.0 | 84.21 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 3.41 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 2.63 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.11 Other | | 0.09779 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 790675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790675 -389.67109 -389.67109 283.58971 124.70661 198.80642 527.25609 -389.67109 0 790700 -389.67275 -389.67275 -53.639963 -56.696971 -3.1440349 -101.07888 -389.67275 0 790800 -389.67301 -389.67301 0.20037132 0.87335186 -0.68619645 0.41395854 -389.67301 0 790900 -389.67301 -389.67301 0.36612866 0.43942935 -0.20871389 0.86767052 -389.67301 0 791000 -389.67301 -389.67301 0.23170504 0.22856983 0.0062299967 0.4603153 -389.67301 0 791100 -389.67301 -389.67301 0.27908537 0.22700522 0.22300478 0.38724611 -389.67301 0 791200 -389.67301 -389.67301 0.16978488 0.2026729 0.32228853 -0.015606777 -389.67301 0 791300 -389.67301 -389.67301 0.0058687168 0.12057282 0.010576043 -0.11354271 -389.67301 0 791400 -389.67301 -389.67301 0.011166528 0.028629387 0.017272259 -0.012402062 -389.67301 0 791431 -389.67301 -389.67301 0.0024770806 -0.0010444047 -0.00039439598 0.0088700425 -389.67301 0 Loop time of 0.623353 on 1 procs for 756 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.671086723 -389.673007382 -389.673007382 Force two-norm initial, final = 0.713764 4.70655e-05 Force max component initial, final = 0.635873 1.13265e-05 Final line search alpha, max atom move = 1 1.13265e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51958 | 0.51958 | 0.51958 | 0.0 | 83.35 Neigh | 0.02908 | 0.02908 | 0.02908 | 0.0 | 4.67 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.05521 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 791431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791431 -389.65353 -389.65353 223.2694 117.73523 138.27236 413.8006 -389.65353 0 791500 -389.6546 -389.6546 -7.6965399 -9.0113285 -12.531822 -1.5464688 -389.6546 0 791600 -389.65463 -389.65463 -0.73375605 -0.44583968 -0.79956002 -0.95586845 -389.65463 0 791700 -389.65463 -389.65463 -0.4843531 -0.51354588 -0.5796086 -0.35990481 -389.65463 0 791800 -389.65463 -389.65463 -0.2106066 -0.37162188 -0.41371781 0.15351991 -389.65463 0 791900 -389.65463 -389.65463 -0.00087323936 0.011560264 0.020160927 -0.034340909 -389.65463 0 792000 -389.65463 -389.65463 0.00039443295 -0.0013201638 -0.0011965433 0.003700006 -389.65463 0 792100 -389.65463 -389.65463 3.8583018e-06 3.8111497e-05 -4.1856142e-05 1.5319551e-05 -389.65463 0 792200 -389.65463 -389.65463 9.6648506e-09 -8.5959653e-08 7.2779545e-08 4.2174661e-08 -389.65463 0 792289 -389.65463 -389.65463 -6.4733221e-08 -4.557397e-08 -4.3019013e-08 -1.0560668e-07 -389.65463 0 Loop time of 0.74675 on 1 procs for 858 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.653530687 -389.654630867 -389.654630867 Force two-norm initial, final = 0.556875 1.48425e-10 Force max component initial, final = 0.499217 1.27413e-10 Final line search alpha, max atom move = 1 1.27413e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6321 | 0.6321 | 0.6321 | 0.0 | 84.65 Neigh | 0.032096 | 0.032096 | 0.032096 | 0.0 | 4.30 Comm | 0.02059 | 0.02059 | 0.02059 | 0.0 | 2.76 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.11 Other | | 0.06101 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 792289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792289 -389.64536 -389.64536 131.59552 38.657916 76.720324 279.40831 -389.64536 0 792300 -389.64565 -389.64565 -7.3670499 -19.391582 -7.3760725 4.6665053 -389.64565 0 792400 -389.64577 -389.64577 2.2508085 4.7137496 1.0238632 1.0148127 -389.64577 0 792500 -389.64578 -389.64578 1.8013156 3.4594591 -0.35347218 2.2979598 -389.64578 0 792600 -389.64578 -389.64578 -0.39067153 -0.55204511 -0.55668531 -0.063284161 -389.64578 0 792700 -389.64578 -389.64578 -0.16161084 -0.20218922 0.36678398 -0.64942728 -389.64578 0 792743 -389.64578 -389.64578 0.0020468457 0.0013490496 0.0063082456 -0.0015167582 -389.64578 0 Loop time of 0.374161 on 1 procs for 454 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 = -389.645361231 -389.645777434 -389.645777434 Force two-norm initial, final = 0.358157 1.69734e-05 Force max component initial, final = 0.337175 7.61375e-06 Final line search alpha, max atom move = 1 7.61375e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31017 | 0.31017 | 0.31017 | 0.0 | 82.90 Neigh | 0.016025 | 0.016025 | 0.016025 | 0.0 | 4.28 Comm | 0.012 | 0.012 | 0.012 | 0.0 | 3.21 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03542 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 792743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792743 -389.64029 -389.64029 69.53222 12.18095 28.321014 168.09469 -389.64029 0 792800 -389.64039 -389.64039 2.5852706 3.1184852 0.58304166 4.0542848 -389.64039 0 792900 -389.64039 -389.64039 0.65148922 0.44462452 0.12656012 1.383283 -389.64039 0 793000 -389.64039 -389.64039 0.0025577775 0.0030127482 -0.0028146779 0.0074752622 -389.64039 0 793100 -389.64039 -389.64039 1.9823363e-06 -0.011638139 0.017708615 -0.0060645291 -389.64039 0 793146 -389.64039 -389.64039 0.00021683812 -0.0025440619 -0.001492276 0.0046868523 -389.64039 0 Loop time of 0.545036 on 1 procs for 403 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640289448 -389.640393918 -389.640393918 Force two-norm initial, final = 0.20739 6.71705e-06 Force max component initial, final = 0.20288 5.6567e-06 Final line search alpha, max atom move = 1 5.6567e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46925 | 0.46925 | 0.46925 | 0.0 | 86.09 Neigh | 0.011001 | 0.011001 | 0.011001 | 0.0 | 2.02 Comm | 0.0096073 | 0.0096073 | 0.0096073 | 0.0 | 1.76 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.08 Other | | 0.0547 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 793146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793146 -389.638 -389.638 22.966807 7.9218762 -14.563228 75.541772 -389.638 0 793200 -389.63805 -389.63805 -1.2193354 -1.2804396 -1.0106089 -1.3669575 -389.63805 0 793300 -389.63805 -389.63805 -0.27423117 -0.26153828 -0.12962348 -0.43153174 -389.63805 0 793400 -389.63805 -389.63805 0.022487631 0.018261866 0.027486342 0.021714685 -389.63805 0 793500 -389.63805 -389.63805 2.4269556e-05 -0.00093192593 -0.00044948916 0.0014542238 -389.63805 0 793600 -389.63805 -389.63805 3.5615214e-07 -1.4585569e-06 2.8126792e-06 -2.8566581e-07 -389.63805 0 793683 -389.63805 -389.63805 -1.2460439e-09 -8.7543469e-09 -7.7397894e-09 1.2756004e-08 -389.63805 0 Loop time of 0.816957 on 1 procs for 537 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638004359 -389.638046807 -389.638046807 Force two-norm initial, final = 0.0978824 3.18512e-11 Force max component initial, final = 0.0911825 1.53968e-11 Final line search alpha, max atom move = 1 1.53968e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72769 | 0.72769 | 0.72769 | 0.0 | 89.07 Neigh | 0.0077693 | 0.0077693 | 0.0077693 | 0.0 | 0.95 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.64 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.05108 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 793683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793683 -389.64365 -389.64365 -38.744545 -45.360461 -62.828114 -8.0450618 -389.64365 0 793700 -389.64386 -389.64386 2.0268259 1.4881312 3.204766 1.3875804 -389.64386 0 793800 -389.64387 -389.64387 -0.24050982 -1.3037801 -0.029035496 0.61128614 -389.64387 0 793900 -389.64387 -389.64387 -0.15908916 -0.48872249 -0.40115221 0.41260722 -389.64387 0 794000 -389.64387 -389.64387 0.043223032 -0.039714232 0.025598876 0.14378445 -389.64387 0 794100 -389.64387 -389.64387 -0.010867131 -0.0084742137 -0.010165417 -0.013961763 -389.64387 0 794184 -389.64387 -389.64387 -1.1123312e-05 0.00012452443 -0.00013024941 -2.7644949e-05 -389.64387 0 Loop time of 0.517408 on 1 procs for 501 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643652004 -389.643865673 -389.643865673 Force two-norm initial, final = 0.116893 2.24618e-07 Force max component initial, final = 0.0758385 1.57214e-07 Final line search alpha, max atom move = 1 1.57214e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43897 | 0.43897 | 0.43897 | 0.0 | 84.84 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 4.35 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.46 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.10 Other | | 0.04255 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 794184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794184 -389.66174 -389.66174 -73.686663 -65.186225 -107.53873 -48.335036 -389.66174 0 794200 -389.66223 -389.66223 -1.8123026 -2.7536151 8.43372 -11.117013 -389.66223 0 794300 -389.66225 -389.66225 -1.1199861 -5.0778009 1.0866205 0.63122212 -389.66225 0 794400 -389.66225 -389.66225 -0.01562778 -0.02987344 -0.0032704357 -0.013739465 -389.66225 0 794500 -389.66225 -389.66225 -0.0013239659 -0.0020295555 -0.00031192694 -0.0016304154 -389.66225 0 794600 -389.66225 -389.66225 -9.0084402e-06 -0.00058390086 -0.00037769168 0.00093456722 -389.66225 0 794678 -389.66225 -389.66225 -3.6270082e-05 -4.3373536e-05 -3.2836589e-05 -3.2600122e-05 -389.66225 0 Loop time of 0.773861 on 1 procs for 494 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.661740502 -389.662252636 -389.662252636 Force two-norm initial, final = 0.192689 7.90286e-08 Force max component initial, final = 0.1298 5.23487e-08 Final line search alpha, max atom move = 1 5.23487e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70173 | 0.70173 | 0.70173 | 0.0 | 90.68 Neigh | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.37 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 1.69 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.04008 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 794678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794678 -389.69124 -389.69124 -49.606365 18.212975 -137.67009 -29.361974 -389.69124 0 794700 -389.69189 -389.69189 -3.6590984 5.9180815 -26.189528 9.2941516 -389.69189 0 794800 -389.69191 -389.69191 -0.3185526 -0.12931806 -0.73884914 -0.087490613 -389.69191 0 794900 -389.69191 -389.69191 -0.097266148 -0.049762023 -0.10190225 -0.14013417 -389.69191 0 795000 -389.69191 -389.69191 0.0062652154 0.0013099821 0.015412822 0.002072842 -389.69191 0 795100 -389.69191 -389.69191 -2.5395935e-05 -2.0111078e-05 -3.1150111e-05 -2.4926616e-05 -389.69191 0 795200 -389.69191 -389.69191 1.0722865e-07 2.2104166e-08 2.1127798e-07 8.8303803e-08 -389.69191 0 795253 -389.69191 -389.69191 1.0598641e-08 -5.3553273e-08 3.2663871e-08 5.2685325e-08 -389.69191 0 Loop time of 0.953371 on 1 procs for 575 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691244967 -389.691907022 -389.691907022 Force two-norm initial, final = 0.208593 1.00343e-10 Force max component initial, final = 0.166149 6.46254e-11 Final line search alpha, max atom move = 1 6.46254e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82792 | 0.82792 | 0.82792 | 0.0 | 86.84 Neigh | 0.0051579 | 0.0051579 | 0.0051579 | 0.0 | 0.54 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 2.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.0928 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 795253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795253 -389.72648 -389.72648 -4.4388596 137.43059 -157.78028 7.0331159 -389.72648 0 795300 -389.72712 -389.72712 2.3101547 -2.0150825 6.4458415 2.4997051 -389.72712 0 795400 -389.72712 -389.72712 0.12992279 0.41934353 -0.037411638 0.0078364766 -389.72712 0 795500 -389.72712 -389.72712 0.038285369 0.097106654 -0.031496843 0.049246296 -389.72712 0 795600 -389.72712 -389.72712 0.00044282918 0.0013961594 -0.00090045849 0.00083278665 -389.72712 0 795625 -389.72712 -389.72712 0.00035635254 0.00028671736 0.00029648495 0.00048585532 -389.72712 0 Loop time of 0.555168 on 1 procs for 372 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.726475751 -389.727122113 -389.727122113 Force two-norm initial, final = 0.278898 7.82404e-07 Force max component initial, final = 0.190402 5.86295e-07 Final line search alpha, max atom move = 1 5.86295e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50912 | 0.50912 | 0.50912 | 0.0 | 91.71 Neigh | 0.0044711 | 0.0044711 | 0.0044711 | 0.0 | 0.81 Comm | 0.0093887 | 0.0093887 | 0.0093887 | 0.0 | 1.69 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.07 Other | | 0.03168 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795625 -389.76033 -389.76033 17.823722 215.63822 -175.6965 13.529449 -389.76033 0 795700 -389.76086 -389.76086 0.12321438 3.4420298 -0.92570877 -2.1466779 -389.76086 0 795800 -389.76086 -389.76086 -0.013850885 -0.040799108 -0.15499523 0.15424168 -389.76086 0 795900 -389.76086 -389.76086 -0.010120239 0.012604633 -0.060133207 0.017167856 -389.76086 0 796000 -389.76086 -389.76086 -0.0044018367 -0.023569962 -0.009275488 0.01963994 -389.76086 0 796100 -389.76086 -389.76086 9.6028836e-07 6.1055495e-06 3.3336118e-06 -6.5582962e-06 -389.76086 0 796200 -389.76086 -389.76086 2.2123433e-07 2.2110266e-07 2.2376322e-07 2.1883711e-07 -389.76086 0 796208 -389.76086 -389.76086 -1.6418331e-09 1.319747e-08 -1.110261e-08 -7.0203598e-09 -389.76086 0 Loop time of 0.525028 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 = -389.760332062 -389.760862066 -389.760862066 Force two-norm initial, final = 0.351865 3.06356e-11 Force max component initial, final = 0.260212 1.5923e-11 Final line search alpha, max atom move = 1 1.5923e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44566 | 0.44566 | 0.44566 | 0.0 | 84.88 Neigh | 0.0082273 | 0.0082273 | 0.0082273 | 0.0 | 1.57 Comm | 0.016149 | 0.016149 | 0.016149 | 0.0 | 3.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05419 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 796208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796208 -389.7858 -389.7858 8.9887283 238.44738 -193.28588 -18.195316 -389.7858 0 796300 -389.78613 -389.78613 0.59226046 0.77015077 0.41790045 0.58873014 -389.78613 0 796400 -389.78613 -389.78613 0.28480007 0.24241749 0.28695572 0.325027 -389.78613 0 796500 -389.78613 -389.78613 0.139827 0.13476589 -0.059526714 0.34424181 -389.78613 0 796600 -389.78613 -389.78613 0.018069381 0.070768255 0.016014564 -0.032574677 -389.78613 0 796688 -389.78613 -389.78613 0.00067192275 0.0019348246 0.00071972683 -0.00063878313 -389.78613 0 Loop time of 0.662452 on 1 procs for 480 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.785799081 -389.786129181 -389.786129181 Force two-norm initial, final = 0.378844 6.40328e-06 Force max component initial, final = 0.287732 2.3343e-06 Final line search alpha, max atom move = 1 2.3343e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55994 | 0.55994 | 0.55994 | 0.0 | 84.53 Neigh | 0.0066867 | 0.0066867 | 0.0066867 | 0.0 | 1.01 Comm | 0.041763 | 0.041763 | 0.041763 | 0.0 | 6.30 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.05345 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 796688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796688 -389.79598 -389.79598 -12.957969 221.13264 -206.81347 -53.19308 -389.79598 0 796700 -389.79608 -389.79608 3.7814777 5.7250915 3.9187555 1.7005861 -389.79608 0 796800 -389.79609 -389.79609 0.89642692 0.45987251 -0.53327008 2.7626783 -389.79609 0 796900 -389.79609 -389.79609 0.25731022 -0.53750883 0.44119737 0.86824212 -389.79609 0 797000 -389.79609 -389.79609 0.45270204 0.45775997 0.57528836 0.3250578 -389.79609 0 797100 -389.79609 -389.79609 0.00024142966 0.00034181329 -0.0087540975 0.0091365732 -389.79609 0 797200 -389.79609 -389.79609 -0.0019957596 -0.00060369076 -0.0063645277 0.00098093969 -389.79609 0 797300 -389.79609 -389.79609 -7.7417033e-06 -5.730388e-06 -9.8349249e-06 -7.659797e-06 -389.79609 0 797339 -389.79609 -389.79609 3.2681503e-06 7.2891908e-06 2.1144133e-06 4.008467e-07 -389.79609 0 Loop time of 1.07277 on 1 procs for 651 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.795984931 -389.796094555 -389.796094555 Force two-norm initial, final = 0.372255 1.07653e-08 Force max component initial, final = 0.266833 8.79382e-09 Final line search alpha, max atom move = 1 8.79382e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91776 | 0.91776 | 0.91776 | 0.0 | 85.55 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.13 Comm | 0.043964 | 0.043964 | 0.043964 | 0.0 | 4.10 Output | 0.0084629 | 0.0084629 | 0.0084629 | 0.0 | 0.79 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.07902 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 797339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797339 -389.78416 -389.78416 -19.667175 183.10812 -208.77653 -33.333107 -389.78416 0 797400 -389.78425 -389.78425 -1.2804223 0.20594519 -2.864543 -1.182669 -389.78425 0 797500 -389.78425 -389.78425 -0.42094026 -0.76460373 0.37798039 -0.87619743 -389.78425 0 797600 -389.78425 -389.78425 0.10743345 0.076536665 0.22660721 0.019156466 -389.78425 0 797700 -389.78425 -389.78425 0.00013534413 0.079337622 -0.073571102 -0.0053604883 -389.78425 0 797800 -389.78425 -389.78425 -3.9549737e-06 -6.1630663e-05 -1.5442899e-05 6.5208641e-05 -389.78425 0 797838 -389.78425 -389.78425 -0.00015605145 0.00014458316 0.000171924 -0.00078466151 -389.78425 0 Loop time of 0.580087 on 1 procs for 499 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.784158696 -389.784251387 -389.784251387 Force two-norm initial, final = 0.339499 9.88102e-07 Force max component initial, final = 0.251914 9.46786e-07 Final line search alpha, max atom move = 1 9.46786e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51519 | 0.51519 | 0.51519 | 0.0 | 88.81 Neigh | 0.017581 | 0.017581 | 0.017581 | 0.0 | 3.03 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 1.88 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.0358 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797838 -389.74493 -389.74493 10.217259 138.23149 -191.40612 83.826409 -389.74493 0 797900 -389.74572 -389.74572 -1.3223452 -1.1567471 -3.2065524 0.39626405 -389.74572 0 798000 -389.74572 -389.74572 -0.23792683 -0.7661786 -0.71589827 0.76829637 -389.74572 0 798100 -389.74572 -389.74572 -0.07335762 -0.11102501 -0.2815162 0.17246835 -389.74572 0 798200 -389.74572 -389.74572 -0.0056506931 0.0082061234 -0.016598892 -0.0085593109 -389.74572 0 798300 -389.74572 -389.74572 0.0008689541 0.00093071047 0.00095547878 0.00072067306 -389.74572 0 798400 -389.74572 -389.74572 0.00038315683 0.00048717598 0.00046730957 0.00019498495 -389.74572 0 798500 -389.74572 -389.74572 2.665579e-06 1.174727e-06 3.6624138e-06 3.1595963e-06 -389.74572 0 798600 -389.74572 -389.74572 8.1046561e-09 -1.1917223e-07 1.051215e-07 3.83647e-08 -389.74572 0 798676 -389.74572 -389.74572 1.1498966e-09 9.4532132e-09 -1.6267085e-09 -4.376815e-09 -389.74572 0 Loop time of 0.886792 on 1 procs for 838 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.744931093 -389.745720756 -389.745720756 Force two-norm initial, final = 0.326931 1.51459e-11 Force max component initial, final = 0.230951 1.14059e-11 Final line search alpha, max atom move = 1 1.14059e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76853 | 0.76853 | 0.76853 | 0.0 | 86.66 Neigh | 0.0088744 | 0.0088744 | 0.0088744 | 0.0 | 1.00 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 2.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.09033 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798676 -389.67713 -389.67713 83.614286 100.19984 -151.24216 301.88518 -389.67713 0 798700 -389.67973 -389.67973 -1.8309369 23.157063 -29.001223 0.35134964 -389.67973 0 798800 -389.67984 -389.67984 -2.9441352 -3.65112 -1.0625978 -4.1186877 -389.67984 0 798900 -389.67984 -389.67984 -0.13576736 0.12877332 0.079238067 -0.61531347 -389.67984 0 799000 -389.67984 -389.67984 -0.011036766 0.0092987072 0.22510988 -0.26751889 -389.67984 0 799100 -389.67984 -389.67984 1.6111634e-05 -2.3613187e-06 3.4507128e-06 4.7245508e-05 -389.67984 0 799200 -389.67984 -389.67984 7.489248e-09 6.241102e-07 -4.7940474e-07 -1.2223772e-07 -389.67984 0 799300 -389.67984 -389.67984 2.0094054e-08 3.3608158e-08 -5.8970951e-08 8.5644955e-08 -389.67984 0 799365 -389.67984 -389.67984 -3.3044125e-09 -1.5595424e-09 -3.214706e-09 -5.1389893e-09 -389.67984 0 Loop time of 0.634474 on 1 procs for 689 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.677133796 -389.679842309 -389.679842309 Force two-norm initial, final = 0.480113 1.02462e-11 Force max component initial, final = 0.364276 6.20083e-12 Final line search alpha, max atom move = 1 6.20083e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54639 | 0.54639 | 0.54639 | 0.0 | 86.12 Neigh | 0.020143 | 0.020143 | 0.020143 | 0.0 | 3.17 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.0504 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799365 -389.58654 -389.58654 193.56428 86.858919 -92.323381 586.1573 -389.58654 0 799400 -389.59208 -389.59208 -56.868021 -110.54009 -33.282796 -26.781175 -389.59208 0 799500 -389.59235 -389.59235 -1.121392 -1.4138832 0.013157537 -1.9634504 -389.59235 0 799600 -389.59236 -389.59236 -0.92875786 1.8815522 -1.0717411 -3.5960847 -389.59236 0 799700 -389.59236 -389.59236 -0.27745322 -0.60563186 -0.24673351 0.020005702 -389.59236 0 799800 -389.59236 -389.59236 -0.027126118 0.0060692046 -0.022086233 -0.065361325 -389.59236 0 799900 -389.59236 -389.59236 0.0040642232 -0.028139953 0.068989575 -0.028656952 -389.59236 0 800000 -389.59236 -389.59236 0.0021002008 0.0011174191 0.0035515405 0.0016316429 -389.59236 0 800100 -389.59236 -389.59236 -0.00017263644 -0.00033063897 -0.00027289399 8.5623635e-05 -389.59236 0 800200 -389.59236 -389.59236 6.1708614e-07 1.1252921e-06 1.6367956e-07 5.622868e-07 -389.59236 0 800283 -389.59236 -389.59236 -1.2376739e-08 -9.6304765e-09 -2.2478291e-08 -5.0214509e-09 -389.59236 0 Loop time of 0.79467 on 1 procs for 918 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586540425 -389.592356141 -389.592356141 Force two-norm initial, final = 0.789855 3.1927e-11 Force max component initial, final = 0.707427 2.71386e-11 Final line search alpha, max atom move = 1 2.71386e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6505 | 0.6505 | 0.6505 | 0.0 | 81.86 Neigh | 0.031333 | 0.031333 | 0.031333 | 0.0 | 3.94 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.11 Other | | 0.08965 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 800283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800283 -389.48548 -389.48548 305.80975 96.661583 -31.191302 851.95897 -389.48548 0 800300 -389.49321 -389.49321 -4.0856043 1.7643357 36.816881 -50.83803 -389.49321 0 800400 -389.49452 -389.49452 5.1420625 2.6388929 1.736309 11.050986 -389.49452 0 800500 -389.49455 -389.49455 -0.36718394 0.16072812 0.24983004 -1.51211 -389.49455 0 800600 -389.49455 -389.49455 1.9706741 1.1585165 1.2187571 3.5347486 -389.49455 0 800700 -389.49455 -389.49455 -0.051126906 -0.14829341 0.28826576 -0.29335307 -389.49455 0 800800 -389.49455 -389.49455 0.10028434 0.062874864 0.14832965 0.089648515 -389.49455 0 800899 -389.49455 -389.49455 -0.0003162365 -3.9244698e-05 8.1633693e-06 -0.00091762817 -389.49455 0 Loop time of 0.53278 on 1 procs for 616 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485475456 -389.494547857 -389.494547857 Force two-norm initial, final = 1.10426 3.05991e-06 Force max component initial, final = 1.02858 1.10787e-06 Final line search alpha, max atom move = 1 1.10787e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44678 | 0.44678 | 0.44678 | 0.0 | 83.86 Neigh | 0.025653 | 0.025653 | 0.025653 | 0.0 | 4.81 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.84 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.11 Other | | 0.04451 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 800899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800899 -389.38719 -389.38719 356.65935 82.285783 2.0096722 985.68259 -389.38719 0 800900 -389.38753 -389.38753 -210.4717 -233.74073 -248.57815 -149.09623 -389.38753 0 801000 -389.39766 -389.39766 2.1201375 -11.273223 20.466895 -2.8332595 -389.39766 0 801100 -389.39769 -389.39769 0.89071042 -1.4255907 2.6630009 1.434721 -389.39769 0 801200 -389.39769 -389.39769 1.2729849 0.4087783 1.4603687 1.9498077 -389.39769 0 801300 -389.39769 -389.39769 0.61774733 -0.46841626 1.1081702 1.213488 -389.39769 0 801400 -389.39769 -389.39769 -0.05078389 -0.039059774 -0.061697231 -0.051594665 -389.39769 0 801500 -389.39769 -389.39769 0.00048702649 0.0013283472 0.0005978035 -0.00046507118 -389.39769 0 801600 -389.39769 -389.39769 -9.5139434e-05 -0.00023586035 -8.3103567e-05 3.3545614e-05 -389.39769 0 801700 -389.39769 -389.39769 -3.892167e-08 9.2428036e-08 -4.0144149e-07 1.9224845e-07 -389.39769 0 801800 -389.39769 -389.39769 3.5980565e-09 7.8526399e-09 2.9247947e-09 1.6734797e-11 -389.39769 0 801854 -389.39769 -389.39769 1.1142873e-09 -3.1077882e-09 4.8035412e-09 1.6471088e-09 -389.39769 0 Loop time of 1.32784 on 1 procs for 955 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387189051 -389.39769276 -389.39769276 Force two-norm initial, final = 1.26173 7.42358e-12 Force max component initial, final = 1.19065 5.80561e-12 Final line search alpha, max atom move = 1 5.80561e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0587 | 1.0587 | 1.0587 | 0.0 | 79.73 Neigh | 0.058727 | 0.058727 | 0.058727 | 0.0 | 4.42 Comm | 0.051822 | 0.051822 | 0.051822 | 0.0 | 3.90 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1573 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 801854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801854 -389.29759 -389.29759 319.95972 3.4250851 -5.1596579 961.61372 -389.29759 0 801900 -389.30675 -389.30675 -21.967163 -32.854793 91.1497 -124.1964 -389.30675 0 802000 -389.30714 -389.30714 -0.13963328 -7.9365483 11.1299 -3.612252 -389.30714 0 802100 -389.30717 -389.30717 0.3564129 0.89162887 1.5107516 -1.3331418 -389.30717 0 802200 -389.30717 -389.30717 -0.19627397 -0.12432733 -0.42784171 -0.036652875 -389.30717 0 802300 -389.30717 -389.30717 0.0054602568 0.010158062 0.010747706 -0.0045249977 -389.30717 0 802392 -389.30717 -389.30717 -0.00022952849 -0.00022672631 -0.00023816199 -0.00022369716 -389.30717 0 Loop time of 0.539888 on 1 procs for 538 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297594527 -389.30717404 -389.30717404 Force two-norm initial, final = 1.22525 6.62184e-07 Force max component initial, final = 1.16228 2.88002e-07 Final line search alpha, max atom move = 1 2.88002e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4385 | 0.4385 | 0.4385 | 0.0 | 81.22 Neigh | 0.047968 | 0.047968 | 0.047968 | 0.0 | 8.88 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 2.77 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.03787 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 132 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 : 802392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802392 -389.21564 -389.21564 251.36505 -97.486183 -21.800429 873.38176 -389.21564 0 802400 -389.2218 -389.2218 327.37765 478.71312 127.31846 376.10138 -389.2218 0 802500 -389.22346 -389.22346 -42.485797 -36.907822 -50.263274 -40.286295 -389.22346 0 802600 -389.22349 -389.22349 -4.6802654 -7.4266004 -2.7105827 -3.9036131 -389.22349 0 802700 -389.22349 -389.22349 -0.84703384 -1.0769723 -0.33705947 -1.1270698 -389.22349 0 802800 -389.22349 -389.22349 0.00092403565 0.0024359402 0.0037694025 -0.0034332358 -389.22349 0 802900 -389.22349 -389.22349 0.001552559 0.0021390668 0.0017218817 0.00079672853 -389.22349 0 802910 -389.22349 -389.22349 0.00029615829 -0.0035722834 0.0028819559 0.0015788023 -389.22349 0 Loop time of 0.413156 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215635366 -389.223492074 -389.223492074 Force two-norm initial, final = 1.11956 5.89943e-06 Force max component initial, final = 1.05621 4.32246e-06 Final line search alpha, max atom move = 1 4.32246e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32488 | 0.32488 | 0.32488 | 0.0 | 78.63 Neigh | 0.03708 | 0.03708 | 0.03708 | 0.0 | 8.97 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.0369 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 802910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802910 -389.21641 -389.21641 -6.9009722 10.75445 -55.579295 24.121928 -389.21641 0 803000 -389.21644 -389.21644 0.19903323 0.25221351 0.12402471 0.22086147 -389.21644 0 803100 -389.21644 -389.21644 -0.0027078178 0.012346391 -0.00251729 -0.017952554 -389.21644 0 803200 -389.21644 -389.21644 -0.00019233462 -0.0002056881 -0.0010345028 0.00066318707 -389.21644 0 803205 -389.21644 -389.21644 -0.0032475311 -0.0025152751 0.00032199721 -0.0075493153 -389.21644 0 Loop time of 0.269773 on 1 procs for 295 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216414914 -389.216436498 -389.216436498 Force two-norm initial, final = 0.0770415 9.7778e-06 Force max component initial, final = 0.0672444 9.13365e-06 Final line search alpha, max atom move = 1 9.13365e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24206 | 0.24206 | 0.24206 | 0.0 | 89.73 Neigh | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.76 Comm | 0.0061097 | 0.0061097 | 0.0061097 | 0.0 | 2.26 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.09 Other | | 0.01925 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 803205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803205 -389.13179 -389.13179 186.79027 -182.02154 -32.903661 775.29602 -389.13179 0 803300 -389.13798 -389.13798 -2.7955271 -4.3298716 -3.1292973 -0.92741237 -389.13798 0 803400 -389.13803 -389.13803 0.4961052 3.0744042 0.28875311 -1.8748417 -389.13803 0 803500 -389.13803 -389.13803 -0.1053448 -0.23452481 -0.17769103 0.096181449 -389.13803 0 803600 -389.13803 -389.13803 -0.0072024046 -0.02244753 0.0051217644 -0.0042814484 -389.13803 0 803700 -389.13803 -389.13803 -0.0001890431 -0.00019384793 -0.00014042296 -0.00023285842 -389.13803 0 803800 -389.13803 -389.13803 -1.8208362e-05 3.7925573e-05 -2.8984979e-05 -6.3565679e-05 -389.13803 0 803900 -389.13803 -389.13803 -8.9210396e-08 -7.0064382e-08 -1.1933919e-07 -7.8227614e-08 -389.13803 0 803974 -389.13803 -389.13803 -1.7611718e-08 -2.9051739e-08 -1.8122109e-08 -5.6613073e-09 -389.13803 0 Loop time of 0.678366 on 1 procs for 769 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131789647 -389.138030502 -389.138030502 Force two-norm initial, final = 1.0133 4.81724e-11 Force max component initial, final = 0.938021 3.51675e-11 Final line search alpha, max atom move = 1 3.51675e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50772 | 0.50772 | 0.50772 | 0.0 | 74.85 Neigh | 0.078102 | 0.078102 | 0.078102 | 0.0 | 11.51 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.74 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Other | | 0.07307 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803974 -389.06209 -389.06209 193.88249 -140.43517 12.289939 709.79271 -389.06209 0 804000 -389.06669 -389.06669 -13.525733 -12.771657 -17.213755 -10.591789 -389.06669 0 804100 -389.0673 -389.0673 -2.2319097 11.518091 -1.1225098 -17.091311 -389.0673 0 804200 -389.06732 -389.06732 0.97018014 1.3329972 0.87461445 0.7029288 -389.06732 0 804300 -389.06732 -389.06732 0.070602284 0.060918649 0.062857619 0.088030584 -389.06732 0 804400 -389.06732 -389.06732 -6.6482622e-05 -0.00040287363 -0.00098164302 0.0011850688 -389.06732 0 804500 -389.06732 -389.06732 -2.0162645e-06 -3.1479102e-06 -1.0830249e-06 -1.8178585e-06 -389.06732 0 804577 -389.06732 -389.06732 -3.2220051e-08 -3.7158065e-08 2.8811878e-08 -8.8313965e-08 -389.06732 0 Loop time of 0.462478 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 = -389.062085001 -389.067318715 -389.067318715 Force two-norm initial, final = 0.919192 1.21618e-10 Force max component initial, final = 0.859103 1.06889e-10 Final line search alpha, max atom move = 1 1.06889e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36389 | 0.36389 | 0.36389 | 0.0 | 78.68 Neigh | 0.041287 | 0.041287 | 0.041287 | 0.0 | 8.93 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 3.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.11 Other | | 0.04132 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 804577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804577 -389.00337 -389.00337 211.73152 -57.44135 56.772406 635.8635 -389.00337 0 804600 -389.007 -389.007 19.48561 -2.220786 25.659535 35.01808 -389.007 0 804700 -389.00761 -389.00761 -1.6247423 -2.3756543 -2.2576126 -0.24095994 -389.00761 0 804800 -389.00762 -389.00762 0.064656793 -0.32512631 -0.52174609 1.0408428 -389.00762 0 804900 -389.00762 -389.00762 0.017773036 0.018156331 0.00051102352 0.034651753 -389.00762 0 805000 -389.00762 -389.00762 -0.019894491 -0.028372578 -0.013488588 -0.017822307 -389.00762 0 805100 -389.00762 -389.00762 -2.5810568e-05 -2.7603656e-05 -2.9116968e-05 -2.0711079e-05 -389.00762 0 805200 -389.00762 -389.00762 -1.4697181e-07 -1.2913081e-07 -1.4947148e-07 -1.6231314e-07 -389.00762 0 805300 -389.00762 -389.00762 1.0359149e-09 -1.232556e-08 -4.156052e-08 5.6993825e-08 -389.00762 0 805359 -389.00762 -389.00762 -2.8880391e-09 -2.284999e-09 -3.2242844e-09 -3.154834e-09 -389.00762 0 Loop time of 1.22615 on 1 procs for 782 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003368989 -389.007615549 -389.007615549 Force two-norm initial, final = 0.81374 7.48166e-12 Force max component initial, final = 0.769937 3.90553e-12 Final line search alpha, max atom move = 1 3.90553e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99613 | 0.99613 | 0.99613 | 0.0 | 81.24 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 2.42 Comm | 0.039482 | 0.039482 | 0.039482 | 0.0 | 3.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1599 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 805359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805359 -388.95795 -388.95795 208.64946 14.480479 72.762313 538.70558 -388.95795 0 805400 -388.96091 -388.96091 -14.030773 -19.677449 -5.8483594 -16.566511 -388.96091 0 805500 -388.96107 -388.96107 5.6822747 12.468568 2.0576131 2.5206433 -388.96107 0 805600 -388.96108 -388.96108 0.83763875 5.4490097 0.38087784 -3.3169713 -388.96108 0 805700 -388.96109 -388.96109 -0.087101753 0.27600626 0.50495944 -1.042271 -388.96109 0 805770 -388.96109 -388.96109 0.0062268161 0.014364262 -0.02827268 0.032588866 -388.96109 0 Loop time of 0.773308 on 1 procs for 411 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95795049 -388.961085315 -388.961085315 Force two-norm initial, final = 0.689745 6.12867e-05 Force max component initial, final = 0.652575 3.948e-05 Final line search alpha, max atom move = 1 3.948e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53438 | 0.53438 | 0.53438 | 0.0 | 69.10 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 13.73 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 1.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.1185 | | | 15.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 122 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 : 805770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805770 -388.92638 -388.92638 191.71108 77.62208 66.365811 431.14535 -388.92638 0 805800 -388.92821 -388.92821 -5.5441517 25.550862 -40.225438 -1.9578793 -388.92821 0 805900 -388.92847 -388.92847 -2.9889563 -1.4959096 -10.579914 3.1089551 -388.92847 0 806000 -388.92847 -388.92847 -0.6626554 -1.9232376 -1.5231792 1.4584506 -388.92847 0 806100 -388.92847 -388.92847 0.14159346 0.48992292 0.33930432 -0.40444686 -388.92847 0 806200 -388.92847 -388.92847 -0.0062973114 -0.0073661457 -0.0051905795 -0.006335209 -388.92847 0 806300 -388.92847 -388.92847 -0.00015822314 -0.0010203743 0.00076720057 -0.00022149571 -388.92847 0 806400 -388.92847 -388.92847 -2.112265e-06 -1.5526475e-06 -1.8400937e-06 -2.9440539e-06 -388.92847 0 806448 -388.92847 -388.92847 -3.8139037e-07 -1.6504345e-07 -4.7596543e-07 -5.0316223e-07 -388.92847 0 Loop time of 0.826256 on 1 procs for 678 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.926381837 -388.928468217 -388.928468217 Force two-norm initial, final = 0.560979 3.90759e-09 Force max component initial, final = 0.522496 7.70912e-10 Final line search alpha, max atom move = 1 7.70912e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67437 | 0.67437 | 0.67437 | 0.0 | 81.62 Neigh | 0.056438 | 0.056438 | 0.056438 | 0.0 | 6.83 Comm | 0.028336 | 0.028336 | 0.028336 | 0.0 | 3.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06627 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 806448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806448 -388.90826 -388.90826 163.38645 124.99887 47.799863 317.36062 -388.90826 0 806500 -388.90937 -388.90937 -2.2813899 -37.897211 25.876523 5.1765186 -388.90937 0 806600 -388.90944 -388.90944 5.8090871 4.6175387 -1.3902829 14.200006 -388.90944 0 806700 -388.90944 -388.90944 0.0064926573 0.044033368 -0.058627704 0.034072307 -388.90944 0 806800 -388.90944 -388.90944 0.0015697576 -0.0085463783 0.015958818 -0.002703167 -388.90944 0 806900 -388.90944 -388.90944 -0.00041437802 -0.00045520177 -0.00038294671 -0.00040498558 -388.90944 0 807000 -388.90944 -388.90944 1.6707815e-05 1.0936363e-05 -3.6526019e-06 4.2839684e-05 -388.90944 0 807100 -388.90944 -388.90944 6.2770656e-07 2.1877616e-07 1.2759546e-06 3.8838895e-07 -388.90944 0 807150 -388.90944 -388.90944 1.9233396e-08 1.8254144e-08 2.159418e-08 1.7851864e-08 -388.90944 0 Loop time of 0.666251 on 1 procs for 702 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908258162 -388.909440286 -388.909440286 Force two-norm initial, final = 0.434301 6.06153e-11 Force max component initial, final = 0.384745 2.61869e-11 Final line search alpha, max atom move = 1 2.61869e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53511 | 0.53511 | 0.53511 | 0.0 | 80.32 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 6.29 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 2.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.11 Other | | 0.0699 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 807150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807150 -388.9009 -388.9009 110.58097 114.21274 24.282983 193.24719 -388.9009 0 807200 -388.90133 -388.90133 9.3279197 19.816904 3.4641844 4.7026704 -388.90133 0 807300 -388.90136 -388.90136 0.98883154 0.94955495 1.7029871 0.31395262 -388.90136 0 807400 -388.90136 -388.90136 0.19952751 0.056667113 0.34819949 0.19371593 -388.90136 0 807500 -388.90136 -388.90136 0.14031949 0.11562254 0.26505774 0.040278181 -388.90136 0 807600 -388.90136 -388.90136 0.095810828 -0.013940788 0.18705257 0.1143207 -388.90136 0 807674 -388.90136 -388.90136 0.0049865798 -0.051257243 0.052494017 0.013722966 -388.90136 0 Loop time of 0.456922 on 1 procs for 524 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90090028 -388.901355838 -388.901355838 Force two-norm initial, final = 0.283342 9.27384e-05 Force max component initial, final = 0.234349 6.36718e-05 Final line search alpha, max atom move = 1 6.36718e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38118 | 0.38118 | 0.38118 | 0.0 | 83.42 Neigh | 0.012109 | 0.012109 | 0.012109 | 0.0 | 2.65 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 2.46 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 | | 0.05182 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 807674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807674 -388.8994 -388.8994 37.908548 46.415048 1.6933445 65.617251 -388.8994 0 807700 -388.89945 -388.89945 -5.1915829 -7.5946005 -3.5884443 -4.391704 -388.89945 0 807800 -388.89945 -388.89945 -0.20175188 -0.33836955 0.050040537 -0.31692663 -388.89945 0 807891 -388.89945 -388.89945 0.069988992 0.066264716 0.14276992 0.00093234103 -388.89945 0 Loop time of 0.16811 on 1 procs for 217 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899399729 -388.899453725 -388.899453725 Force two-norm initial, final = 0.100583 0.000217982 Force max component initial, final = 0.079589 0.000173182 Final line search alpha, max atom move = 1 0.000173182 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13759 | 0.13759 | 0.13759 | 0.0 | 81.85 Neigh | 0.0097654 | 0.0097654 | 0.0097654 | 0.0 | 5.81 Comm | 0.0052328 | 0.0052328 | 0.0052328 | 0.0 | 3.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.12 Other | | 0.01527 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 807891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807891 -388.901 -388.901 -30.754628 -20.286649 -18.495366 -53.481868 -388.901 0 807900 -388.90103 -388.90103 -28.814661 -40.947045 -13.136316 -32.360621 -388.90103 0 808000 -388.90104 -388.90104 -2.8571465 -2.0738759 -2.6850121 -3.8125516 -388.90104 0 808100 -388.90104 -388.90104 -0.16506755 -0.66241544 -0.82710262 0.9943154 -388.90104 0 808200 -388.90104 -388.90104 -0.052313865 -0.033290752 -0.0069447522 -0.11670609 -388.90104 0 808300 -388.90104 -388.90104 0.0042035277 0.031968971 0.0042903945 -0.023648782 -388.90104 0 808400 -388.90104 -388.90104 -2.182083e-05 0.00058206887 -0.00023679313 -0.00041073824 -388.90104 0 808500 -388.90104 -388.90104 -1.1688483e-06 1.6693088e-06 -2.9185379e-06 -2.2573158e-06 -388.90104 0 808505 -388.90104 -388.90104 1.7670441e-06 -4.8326429e-06 7.1164986e-06 3.0172765e-06 -388.90104 0 Loop time of 0.566674 on 1 procs for 614 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901004487 -388.901041856 -388.901041856 Force two-norm initial, final = 0.0757579 1.11681e-08 Force max component initial, final = 0.0648739 8.63195e-09 Final line search alpha, max atom move = 1 8.63195e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49203 | 0.49203 | 0.49203 | 0.0 | 86.83 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 2.51 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.54 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.11 Other | | 0.04528 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 808505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808505 -388.90809 -388.90809 -99.754302 -82.961052 -37.931327 -178.37053 -388.90809 0 808600 -388.9085 -388.9085 -10.296914 -6.0986098 -11.243361 -13.548771 -388.9085 0 808700 -388.9085 -388.9085 0.62339777 0.75474174 1.2760844 -0.16063282 -388.9085 0 808800 -388.9085 -388.9085 0.25480753 0.14293692 -0.38533538 1.006821 -388.9085 0 808900 -388.9085 -388.9085 -0.0027461334 -8.7117263e-05 0.00067884617 -0.0088301291 -388.9085 0 809000 -388.9085 -388.9085 -0.0033002332 -0.0061769221 -0.00041246491 -0.0033113126 -388.9085 0 809100 -388.9085 -388.9085 -1.7383125e-05 7.1519464e-07 -4.0978158e-05 -1.1886411e-05 -388.9085 0 809200 -388.9085 -388.9085 -7.5235705e-08 1.1175537e-07 1.8066299e-07 -5.1812548e-07 -388.9085 0 809220 -388.9085 -388.9085 5.1856437e-07 5.84908e-07 4.9375271e-07 4.7703241e-07 -388.9085 0 Loop time of 0.948209 on 1 procs for 715 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908094652 -388.908500398 -388.908500398 Force two-norm initial, final = 0.251754 1.09607e-09 Force max component initial, final = 0.216353 7.09359e-10 Final line search alpha, max atom move = 1 7.09359e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83675 | 0.83675 | 0.83675 | 0.0 | 88.24 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 1.12 Comm | 0.01637 | 0.01637 | 0.01637 | 0.0 | 1.73 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.07 Other | | 0.08368 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 809220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809220 -388.92555 -388.92555 -155.45254 -105.0651 -57.148823 -304.14369 -388.92555 0 809300 -388.92663 -388.92663 -6.8314806 -24.418282 -8.431108 12.354948 -388.92663 0 809400 -388.92668 -388.92668 1.4496625 0.90516837 2.1060979 1.3377212 -388.92668 0 809500 -388.92668 -388.92668 0.50967995 -0.45900725 0.62744235 1.3606048 -388.92668 0 809600 -388.92668 -388.92668 0.0090462835 -0.039011648 0.083848967 -0.017698469 -388.92668 0 809700 -388.92668 -388.92668 0.0038605305 0.0073745067 0.0029073473 0.0012997376 -388.92668 0 809761 -388.92668 -388.92668 -4.5123361e-05 -0.00028889987 7.616078e-05 7.7369005e-05 -388.92668 0 Loop time of 0.491049 on 1 procs for 541 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925550309 -388.926679626 -388.926679626 Force two-norm initial, final = 0.411071 8.79462e-07 Force max component initial, final = 0.368839 3.50268e-07 Final line search alpha, max atom move = 1 3.50268e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38113 | 0.38113 | 0.38113 | 0.0 | 77.61 Neigh | 0.046426 | 0.046426 | 0.046426 | 0.0 | 9.45 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.11 Other | | 0.04611 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 112 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 : 809761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809761 -388.95644 -388.95644 -184.36164 -69.184742 -74.030036 -409.87015 -388.95644 0 809800 -388.95827 -388.95827 25.727949 114.79595 -30.395623 -7.2164765 -388.95827 0 809900 -388.95841 -388.95841 -0.032649029 4.6184965 -0.3487399 -4.3677037 -388.95841 0 810000 -388.95841 -388.95841 0.52333004 0.16580365 1.0582773 0.3459092 -388.95841 0 810100 -388.95841 -388.95841 0.01388648 -0.13001774 0.20249373 -0.030816545 -388.95841 0 810200 -388.95841 -388.95841 -0.0026511772 0.013534188 -0.016754615 -0.0047331052 -388.95841 0 810300 -388.95841 -388.95841 -0.018608678 -0.009526524 -0.045670784 -0.00062872588 -388.95841 0 810400 -388.95841 -388.95841 -0.00041380913 0.0030840648 -0.0044954269 0.00016993468 -388.95841 0 810496 -388.95841 -388.95841 -0.00049908225 1.1695162e-05 -0.00010651711 -0.0014024248 -388.95841 0 Loop time of 0.721499 on 1 procs for 735 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956436996 -388.958413708 -388.958413708 Force two-norm initial, final = 0.53261 1.72064e-06 Force max component initial, final = 0.496904 1.70009e-06 Final line search alpha, max atom move = 1 1.70009e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56749 | 0.56749 | 0.56749 | 0.0 | 78.65 Neigh | 0.058301 | 0.058301 | 0.058301 | 0.0 | 8.08 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.11 Other | | 0.07361 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 104 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 : 810496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810496 -389.00071 -389.00071 -190.53231 -3.8650059 -83.923516 -483.8084 -389.00071 0 810500 -389.0023 -389.0023 -107.71185 -24.718677 194.14875 -492.56563 -389.0023 0 810600 -389.00345 -389.00345 4.1779621 3.5544831 13.015308 -4.0359051 -389.00345 0 810700 -389.00348 -389.00348 0.14440041 -0.83853995 4.996226 -3.7244848 -389.00348 0 810800 -389.00348 -389.00348 -0.23832766 -0.085096566 0.2668969 -0.89678331 -389.00348 0 810900 -389.00348 -389.00348 -0.29779784 -0.23369975 -0.43284011 -0.22685365 -389.00348 0 811000 -389.00348 -389.00348 -0.032771484 -0.12178465 -0.03367837 0.057148567 -389.00348 0 811100 -389.00348 -389.00348 -0.032601415 -0.042198227 -0.010396296 -0.045209723 -389.00348 0 811200 -389.00348 -389.00348 0.00019920807 -0.073189068 0.022107306 0.051679387 -389.00348 0 811300 -389.00348 -389.00348 -0.00060035327 -0.00029528613 -0.00049736677 -0.0010084069 -389.00348 0 811400 -389.00348 -389.00348 -9.1645562e-06 -1.262994e-06 -2.4807567e-05 -1.423108e-06 -389.00348 0 811500 -389.00348 -389.00348 -8.0727392e-09 -3.2075533e-09 -2.6287764e-08 5.2770994e-09 -389.00348 0 811561 -389.00348 -389.00348 -8.718986e-10 -9.6670032e-10 -6.4344924e-10 -1.0055462e-09 -389.00348 0 Loop time of 1.04952 on 1 procs for 1065 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000708609 -389.003476914 -389.003476914 Force two-norm initial, final = 0.621959 4.66291e-12 Force max component initial, final = 0.586329 1.63611e-12 Final line search alpha, max atom move = 1 1.63611e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87449 | 0.87449 | 0.87449 | 0.0 | 83.32 Neigh | 0.043277 | 0.043277 | 0.043277 | 0.0 | 4.12 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 2.71 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.11 Other | | 0.1019 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811561 -389.0565 -389.0565 -185.56825 65.591407 -77.708306 -544.58784 -389.0565 0 811600 -389.05984 -389.05984 2.0734527 5.6171725 7.812528 -7.2093423 -389.05984 0 811700 -389.06005 -389.06005 15.072035 16.280928 11.792529 17.142649 -389.06005 0 811800 -389.06006 -389.06006 -0.15979978 -0.071861483 -3.0241953 2.6166574 -389.06006 0 811900 -389.06006 -389.06006 -0.12404852 -0.26797267 0.00068294063 -0.10485583 -389.06006 0 812000 -389.06006 -389.06006 0.0011927975 0.002966023 -0.082406328 0.083018697 -389.06006 0 812100 -389.06006 -389.06006 3.8424572e-05 -0.00011508908 2.5846074e-05 0.00020451672 -389.06006 0 812200 -389.06006 -389.06006 1.0220556e-06 2.3151906e-07 -6.7476227e-06 9.5822704e-06 -389.06006 0 812239 -389.06006 -389.06006 -6.8171905e-07 9.81594e-06 -8.0402395e-06 -3.8208577e-06 -389.06006 0 Loop time of 0.757906 on 1 procs for 678 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056499238 -389.060056754 -389.060056754 Force two-norm initial, final = 0.703537 1.69882e-08 Force max component initial, final = 0.659737 1.18862e-08 Final line search alpha, max atom move = 1 1.18862e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64346 | 0.64346 | 0.64346 | 0.0 | 84.90 Neigh | 0.037395 | 0.037395 | 0.037395 | 0.0 | 4.93 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 2.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.057 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 812239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812239 -389.12096 -389.12096 -178.01574 134.0339 -46.066448 -622.01467 -389.12096 0 812300 -389.12537 -389.12537 16.806805 35.360512 37.275378 -22.215476 -389.12537 0 812400 -389.12549 -389.12549 0.51406516 -1.3523583 0.36308728 2.5314665 -389.12549 0 812500 -389.12549 -389.12549 0.30460695 -0.045135695 0.43816899 0.52078755 -389.12549 0 812600 -389.12549 -389.12549 -0.13848878 -0.55746928 0.20389796 -0.061895023 -389.12549 0 812700 -389.12549 -389.12549 -0.00077030748 -0.0018839765 -0.00056054122 0.00013359532 -389.12549 0 812769 -389.12549 -389.12549 0.00041618126 -0.0012782783 0.0025686733 -4.1851155e-05 -389.12549 0 Loop time of 0.94708 on 1 procs for 530 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120963674 -389.125487967 -389.125487967 Force two-norm initial, final = 0.808339 3.49235e-06 Force max component initial, final = 0.753252 3.10976e-06 Final line search alpha, max atom move = 1 3.10976e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68769 | 0.68769 | 0.68769 | 0.0 | 72.61 Neigh | 0.096258 | 0.096258 | 0.096258 | 0.0 | 10.16 Comm | 0.04356 | 0.04356 | 0.04356 | 0.0 | 4.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.1189 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812769 -389.19157 -389.19157 -201.98073 161.01648 -6.0872619 -760.8714 -389.19157 0 812800 -389.19723 -389.19723 29.308795 60.824698 14.315552 12.786136 -389.19723 0 812900 -389.19778 -389.19778 -0.48350893 1.4098531 -1.5743873 -1.2859926 -389.19778 0 813000 -389.1978 -389.1978 -0.3884171 -1.1182937 -0.010379569 -0.036578074 -389.1978 0 813100 -389.1978 -389.1978 -0.082106014 0.34869626 -0.63455063 0.039536331 -389.1978 0 813200 -389.1978 -389.1978 0.00024240783 -0.042565934 -0.057101824 0.10039498 -389.1978 0 813229 -389.1978 -389.1978 -0.00075775805 -0.0093003305 -0.01117928 0.018206336 -389.1978 0 Loop time of 0.474144 on 1 procs for 460 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191571535 -389.197797785 -389.197797785 Force two-norm initial, final = 0.978702 3.13267e-05 Force max component initial, final = 0.921059 2.20408e-05 Final line search alpha, max atom move = 1 2.20408e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36596 | 0.36596 | 0.36596 | 0.0 | 77.18 Neigh | 0.056045 | 0.056045 | 0.056045 | 0.0 | 11.82 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 2.97 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.10 Other | | 0.03751 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813229 -389.26946 -389.26946 -293.29869 89.326159 3.4955554 -972.71777 -389.26946 0 813300 -389.27852 -389.27852 37.376666 44.446791 38.864609 28.818599 -389.27852 0 813400 -389.27884 -389.27884 0.052239971 -4.4880776 -4.5377749 9.1825724 -389.27884 0 813500 -389.27884 -389.27884 -0.56652429 4.107183 -1.3106218 -4.4961341 -389.27884 0 813600 -389.27884 -389.27884 0.49740471 -0.25883238 0.7366334 1.0144131 -389.27884 0 813700 -389.27884 -389.27884 0.028913036 0.041650825 0.018607217 0.026481064 -389.27884 0 813800 -389.27884 -389.27884 0.0002243037 0.00016507756 0.000217711 0.00029012254 -389.27884 0 813900 -389.27884 -389.27884 7.8892527e-05 -0.00021351419 0.00018787241 0.00026231936 -389.27884 0 814000 -389.27884 -389.27884 3.0968616e-06 5.0857807e-06 5.9695337e-06 -1.7647296e-06 -389.27884 0 814100 -389.27884 -389.27884 6.0923535e-08 5.0476805e-08 -1.274323e-08 1.4503703e-07 -389.27884 0 814120 -389.27884 -389.27884 -6.0210616e-09 -7.569528e-09 -3.7906407e-09 -6.7030159e-09 -389.27884 0 Loop time of 0.943269 on 1 procs for 891 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26945698 -389.278838473 -389.278838473 Force two-norm initial, final = 1.22175 1.56397e-11 Force max component initial, final = 1.17698 9.15216e-12 Final line search alpha, max atom move = 1 9.15216e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78807 | 0.78807 | 0.78807 | 0.0 | 83.55 Neigh | 0.046859 | 0.046859 | 0.046859 | 0.0 | 4.97 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.50 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.08363 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 814120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814120 -389.36123 -389.36123 -420.93164 -56.000601 -26.68475 -1180.1096 -389.36123 0 814200 -389.37416 -389.37416 -35.283085 -0.026090281 -40.506248 -65.316916 -389.37416 0 814300 -389.3744 -389.3744 6.887913 -2.5414764 19.541252 3.6639635 -389.3744 0 814400 -389.37441 -389.37441 0.53384544 -0.11949296 1.0924071 0.62862219 -389.37441 0 814500 -389.37441 -389.37441 0.44387095 1.0983888 0.78674015 -0.5535161 -389.37441 0 814600 -389.37441 -389.37441 0.12608665 0.18824369 0.355277 -0.16526073 -389.37441 0 814700 -389.37441 -389.37441 -0.094680004 -0.49503961 -0.13445982 0.34545942 -389.37441 0 814800 -389.37441 -389.37441 0.046368801 0.16201344 -0.014351497 -0.0085555349 -389.37441 0 814900 -389.37441 -389.37441 -0.0012703151 0.012446178 -0.011052506 -0.0052046177 -389.37441 0 814954 -389.37441 -389.37441 -0.0015305196 0.00064991365 -0.0030540489 -0.0021874235 -389.37441 0 Loop time of 1.03074 on 1 procs for 834 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361227047 -389.374411527 -389.374411527 Force two-norm initial, final = 1.47383 4.85695e-06 Force max component initial, final = 1.42702 3.69026e-06 Final line search alpha, max atom move = 1 3.69026e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85756 | 0.85756 | 0.85756 | 0.0 | 83.20 Neigh | 0.048926 | 0.048926 | 0.048926 | 0.0 | 4.75 Comm | 0.039109 | 0.039109 | 0.039109 | 0.0 | 3.79 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.09 Other | | 0.08402 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 814954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814954 -389.47207 -389.47207 -495.06454 -162.42039 -46.157426 -1276.6158 -389.47207 0 815000 -389.48601 -389.48601 59.555892 39.217799 72.141895 67.307983 -389.48601 0 815100 -389.48699 -389.48699 -2.8424063 -3.980092 -11.992233 7.4451061 -389.48699 0 815200 -389.48705 -389.48705 2.0186326 4.6911101 2.6181314 -1.2533439 -389.48705 0 815300 -389.48705 -389.48705 -1.0255734 -1.7108707 -1.1492065 -0.21664303 -389.48705 0 815400 -389.48705 -389.48705 0.10795163 0.061109303 -0.051077456 0.31382303 -389.48705 0 815500 -389.48705 -389.48705 -0.054394036 -0.19389325 -0.10419254 0.13490368 -389.48705 0 815600 -389.48705 -389.48705 0.2115561 0.17215173 0.10570742 0.35680915 -389.48705 0 815700 -389.48705 -389.48705 -0.11081263 -0.15510368 -0.091198177 -0.086136027 -389.48705 0 815800 -389.48705 -389.48705 0.00024692951 0.00074192056 0.00047215643 -0.00047328847 -389.48705 0 815900 -389.48705 -389.48705 -6.5654127e-05 -4.7880149e-05 -9.2581422e-05 -5.6500811e-05 -389.48705 0 816000 -389.48705 -389.48705 1.2889814e-06 7.4719397e-07 1.1620213e-06 1.9577288e-06 -389.48705 0 816096 -389.48705 -389.48705 -2.9231898e-09 -1.6147467e-08 -7.5037583e-09 1.4881656e-08 -389.48705 0 Loop time of 1.01813 on 1 procs for 1142 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472072155 -389.487054766 -389.487054766 Force two-norm initial, final = 1.60624 4.2138e-11 Force max component initial, final = 1.54245 1.94924e-11 Final line search alpha, max atom move = 1 1.94924e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81309 | 0.81309 | 0.81309 | 0.0 | 79.86 Neigh | 0.075173 | 0.075173 | 0.075173 | 0.0 | 7.38 Comm | 0.033589 | 0.033589 | 0.033589 | 0.0 | 3.30 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.12 Other | | 0.09483 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 185 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 : 816096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816096 -389.59613 -389.59613 -483.22269 -190.33727 -12.143026 -1247.1878 -389.59613 0 816100 -389.60424 -389.60424 -438.80619 73.182044 -304.48829 -1085.1123 -389.60424 0 816200 -389.6101 -389.6101 -16.899343 -17.259595 -0.49350895 -32.944926 -389.6101 0 816300 -389.61013 -389.61013 1.7513555 2.9815393 1.3827887 0.88973847 -389.61013 0 816400 -389.61013 -389.61013 -0.55334833 3.1130879 -4.4264251 -0.34670779 -389.61013 0 816500 -389.61013 -389.61013 -0.26048169 -0.41548207 0.57464073 -0.94060374 -389.61013 0 816600 -389.61013 -389.61013 0.042439794 0.2048502 -0.10492875 0.027397934 -389.61013 0 816700 -389.61013 -389.61013 0.098569781 -0.46218555 0.14929163 0.60860326 -389.61013 0 816800 -389.61013 -389.61013 -0.11979375 0.18881993 0.042211479 -0.59041266 -389.61013 0 816900 -389.61013 -389.61013 -0.002908164 0.0021828738 -0.0070060307 -0.003901335 -389.61013 0 817000 -389.61013 -389.61013 -4.6829244e-05 0.00044012921 -0.00066871115 8.8094204e-05 -389.61013 0 817100 -389.61013 -389.61013 -1.1697273e-06 -1.2875027e-06 -1.3279144e-06 -8.9376484e-07 -389.61013 0 817200 -389.61013 -389.61013 -3.4421034e-08 1.2630191e-08 -1.92438e-07 7.6544708e-08 -389.61013 0 817300 -389.61013 -389.61013 -6.4753065e-10 1.1946635e-10 5.4842955e-10 -2.6104879e-09 -389.61013 0 Loop time of 1.8517 on 1 procs for 1204 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.596129159 -389.610131949 -389.610131949 Force two-norm initial, final = 1.57602 5.03807e-12 Force max component initial, final = 1.50559 3.15134e-12 Final line search alpha, max atom move = 1 3.15134e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5705 | 1.5705 | 1.5705 | 0.0 | 84.81 Neigh | 0.068275 | 0.068275 | 0.068275 | 0.0 | 3.69 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 1.69 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.07 Other | | 0.1801 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 817300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817300 -389.71903 -389.71903 -418.93722 -200.5623 60.517242 -1116.7666 -389.71903 0 817400 -389.72994 -389.72994 -18.791103 -43.989802 -32.38499 20.001484 -389.72994 0 817500 -389.73 -389.73 2.9824015 -1.4052984 8.1173826 2.2351202 -389.73 0 817600 -389.73 -389.73 1.6359317 1.1399222 1.2909564 2.4769164 -389.73 0 817700 -389.73001 -389.73001 -2.2230363 -3.6734201 -3.0195934 0.023904432 -389.73001 0 817800 -389.73001 -389.73001 -0.11618792 -0.033730453 -0.11427622 -0.20055709 -389.73001 0 817900 -389.73001 -389.73001 -0.20234602 -0.31094687 -0.36894441 0.072853213 -389.73001 0 818000 -389.73001 -389.73001 -0.045016029 -0.035221739 -0.011033833 -0.088792516 -389.73001 0 818100 -389.73001 -389.73001 -0.00039352452 -0.00015639218 0.0026796788 -0.0037038602 -389.73001 0 818200 -389.73001 -389.73001 -8.0785559e-06 0.00017872648 -0.000112259 -9.0703148e-05 -389.73001 0 818300 -389.73001 -389.73001 1.8092418e-07 1.3342208e-07 1.9646994e-07 2.1288052e-07 -389.73001 0 818364 -389.73001 -389.73001 5.0193291e-08 2.7143946e-08 7.0679123e-08 5.2756804e-08 -389.73001 0 Loop time of 1.47013 on 1 procs for 1064 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.71903171 -389.730005163 -389.730005163 Force two-norm initial, final = 1.42076 1.20745e-10 Force max component initial, final = 1.34712 8.52051e-11 Final line search alpha, max atom move = 1 8.52051e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 82.57 Neigh | 0.10964 | 0.10964 | 0.10964 | 0.0 | 7.46 Comm | 0.060724 | 0.060724 | 0.060724 | 0.0 | 4.13 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.08 Other | | 0.08454 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 163 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 : 818364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818364 -389.82396 -389.82396 -324.61498 -233.33509 149.08503 -889.59487 -389.82396 0 818400 -389.83011 -389.83011 -6.2167329 -128.2202 113.96206 -4.3920559 -389.83011 0 818500 -389.83074 -389.83074 1.9417484 -27.339283 34.240881 -1.0763526 -389.83074 0 818600 -389.83076 -389.83076 0.50701577 -1.9074658 2.763832 0.66468117 -389.83076 0 818700 -389.83076 -389.83076 -0.09878155 -0.079493248 -0.042342714 -0.17450869 -389.83076 0 818800 -389.83076 -389.83076 -0.0029736079 0.013191277 -0.017921477 -0.0041906235 -389.83076 0 818900 -389.83076 -389.83076 -1.7021793e-05 -2.7945804e-05 -0.00015046206 0.00012734249 -389.83076 0 819000 -389.83076 -389.83076 -3.1307923e-05 -3.7440947e-05 -2.0776833e-05 -3.5705989e-05 -389.83076 0 819100 -389.83076 -389.83076 -8.121667e-10 -8.0561824e-08 4.5589359e-08 3.2535964e-08 -389.83076 0 819166 -389.83076 -389.83076 2.5326979e-09 6.0683121e-09 -2.1014547e-09 3.6312362e-09 -389.83076 0 Loop time of 0.934121 on 1 procs for 802 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.823961427 -389.830757431 -389.830757431 Force two-norm initial, final = 1.16407 9.81812e-12 Force max component initial, final = 1.07246 7.31298e-12 Final line search alpha, max atom move = 1 7.31298e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7901 | 0.7901 | 0.7901 | 0.0 | 84.58 Neigh | 0.042477 | 0.042477 | 0.042477 | 0.0 | 4.55 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 2.32 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.07882 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 819166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819166 -389.8962 -389.8962 -212.35276 -285.4545 236.79549 -588.39927 -389.8962 0 819200 -389.89891 -389.89891 -84.134133 -26.965028 -87.1848 -138.25257 -389.89891 0 819300 -389.89911 -389.89911 1.6251927 13.763408 3.1817491 -12.069579 -389.89911 0 819400 -389.89912 -389.89912 -0.23483703 -0.78158703 -0.27823374 0.35530968 -389.89912 0 819500 -389.89912 -389.89912 0.39336444 0.36419284 0.073290592 0.74260988 -389.89912 0 819600 -389.89912 -389.89912 -0.036441528 0.01565602 0.0073499953 -0.1323306 -389.89912 0 819700 -389.89912 -389.89912 -0.011671612 -0.031798002 -0.044231919 0.041015085 -389.89912 0 819800 -389.89912 -389.89912 -0.0087897894 0.0084122659 -0.011316408 -0.023465226 -389.89912 0 819900 -389.89912 -389.89912 0.00010484058 -0.003046497 0.001756424 0.0016045947 -389.89912 0 820000 -389.89912 -389.89912 2.6017532e-05 3.1897433e-05 1.8013031e-05 2.8142131e-05 -389.89912 0 820100 -389.89912 -389.89912 6.2328022e-09 1.0790267e-08 -9.0146897e-09 1.6922829e-08 -389.89912 0 820173 -389.89912 -389.89912 4.7661256e-10 1.2186638e-09 -1.7286362e-09 1.93981e-09 -389.89912 0 Loop time of 1.18955 on 1 procs for 1007 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.896196722 -389.899117708 -389.899117708 Force two-norm initial, final = 0.862962 6.13116e-12 Force max component initial, final = 0.70906 2.33776e-12 Final line search alpha, max atom move = 1 2.33776e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98327 | 0.98327 | 0.98327 | 0.0 | 82.66 Neigh | 0.034641 | 0.034641 | 0.034641 | 0.0 | 2.91 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 3.59 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.10 Other | | 0.1276 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 84 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 : 820173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820173 -389.92812 -389.92812 -96.252344 -333.6899 305.84706 -260.91419 -389.92812 0 820200 -389.92868 -389.92868 -15.579254 28.857123 -79.956637 4.3617537 -389.92868 0 820300 -389.92873 -389.92873 -0.62495809 -2.4082229 -0.51761705 1.0509657 -389.92873 0 820400 -389.92873 -389.92873 0.018041137 1.3839522 -1.1031111 -0.22671767 -389.92873 0 820500 -389.92873 -389.92873 -0.40264102 -1.5801842 -1.1600475 1.5323086 -389.92873 0 820600 -389.92874 -389.92874 0.090865844 0.24559025 0.13606109 -0.10905381 -389.92874 0 820700 -389.92874 -389.92874 0.047167083 0.12504812 -0.0038369521 0.020290085 -389.92874 0 820800 -389.92874 -389.92874 0.0026480546 0.0038604137 0.0040893002 -5.5501312e-06 -389.92874 0 820900 -389.92874 -389.92874 0.00023597537 -0.001657339 0.0011361366 0.0012291286 -389.92874 0 820954 -389.92874 -389.92874 6.2408922e-06 2.5335502e-06 9.3931762e-06 6.7959502e-06 -389.92874 0 Loop time of 0.756745 on 1 procs for 781 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.928115585 -389.928735104 -389.928735104 Force two-norm initial, final = 0.635769 2.79242e-08 Force max component initial, final = 0.402023 1.13128e-08 Final line search alpha, max atom move = 1 1.13128e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61934 | 0.61934 | 0.61934 | 0.0 | 81.84 Neigh | 0.034672 | 0.034672 | 0.034672 | 0.0 | 4.58 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.70 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.25 Other | | 0.06515 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 820954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820954 -389.9216 -389.9216 16.57528 -349.24553 345.74291 53.228454 -389.9216 0 821000 -389.92173 -389.92173 5.1207251 14.161225 3.5511366 -2.3501861 -389.92173 0 821100 -389.92173 -389.92173 -0.36678441 -0.68065921 -0.40323769 -0.016456314 -389.92173 0 821200 -389.92173 -389.92173 -0.022400988 -0.069207637 -0.034869989 0.036874661 -389.92173 0 821300 -389.92173 -389.92173 0.021967469 0.03954048 0.00022226494 0.026139662 -389.92173 0 821400 -389.92173 -389.92173 -2.4898383e-05 -7.6675652e-05 3.2561158e-05 -3.0580655e-05 -389.92173 0 821411 -389.92173 -389.92173 2.9585298e-08 -5.6382157e-07 7.2769603e-07 -7.5118564e-08 -389.92173 0 Loop time of 0.732688 on 1 procs for 457 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.921598386 -389.921732299 -389.921732299 Force two-norm initial, final = 0.595862 2.59804e-09 Force max component initial, final = 0.420722 8.76419e-10 Final line search alpha, max atom move = 1 8.76419e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62756 | 0.62756 | 0.62756 | 0.0 | 85.65 Neigh | 0.0051107 | 0.0051107 | 0.0051107 | 0.0 | 0.70 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 5.25 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.0609 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 821411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821411 -389.88626 -389.88626 120.45266 -314.44299 354.93229 320.86869 -389.88626 0 821500 -389.88711 -389.88711 -6.9583584 -5.1357059 -9.9130212 -5.8263482 -389.88711 0 821600 -389.88712 -389.88712 -0.61182788 -0.75182797 -0.45880229 -0.62485337 -389.88712 0 821700 -389.88712 -389.88712 1.2467174 0.25359248 1.6486464 1.8379134 -389.88712 0 821800 -389.88712 -389.88712 0.0012393403 -0.015607099 0.0135896 0.0057355197 -389.88712 0 821900 -389.88712 -389.88712 6.3135219e-06 0.00018809576 -2.748731e-05 -0.00014166788 -389.88712 0 822000 -389.88712 -389.88712 1.2030363e-07 4.5011767e-07 -2.2304423e-07 1.3383744e-07 -389.88712 0 822100 -389.88712 -389.88712 2.1604361e-07 2.5030967e-07 2.5146114e-07 1.4636001e-07 -389.88712 0 822136 -389.88712 -389.88712 7.0143876e-10 1.8239098e-08 -6.0586734e-08 4.4451952e-08 -389.88712 0 Loop time of 0.88414 on 1 procs for 725 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.886259787 -389.887118629 -389.887118629 Force two-norm initial, final = 0.698341 9.43708e-11 Force max component initial, final = 0.42758 7.29812e-11 Final line search alpha, max atom move = 1 7.29812e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 84.28 Neigh | 0.031021 | 0.031021 | 0.031021 | 0.0 | 3.51 Comm | 0.033628 | 0.033628 | 0.033628 | 0.0 | 3.80 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.07347 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 822136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822136 -389.83539 -389.83539 205.09156 -231.7551 338.63498 508.3948 -389.83539 0 822200 -389.83723 -389.83723 -7.9165804 -38.657588 6.9904886 7.917358 -389.83723 0 822300 -389.83726 -389.83726 1.3818854 -1.2601282 3.5707866 1.8349978 -389.83726 0 822400 -389.83726 -389.83726 -0.24941143 -0.36359307 -0.32774937 -0.056891846 -389.83726 0 822500 -389.83726 -389.83726 0.0093926142 0.017030909 0.0044810311 0.0066659022 -389.83726 0 822600 -389.83726 -389.83726 -7.2167456e-06 2.1896265e-05 4.0626319e-05 -8.4172821e-05 -389.83726 0 822700 -389.83726 -389.83726 -5.2399836e-07 5.3351429e-07 -3.0646532e-07 -1.7990441e-06 -389.83726 0 822800 -389.83726 -389.83726 4.0113244e-09 9.3401928e-09 -3.7960408e-09 6.4898212e-09 -389.83726 0 822819 -389.83726 -389.83726 -8.8026965e-10 -7.8055913e-11 7.8474802e-10 -3.3475011e-09 -389.83726 0 Loop time of 0.620281 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.835394593 -389.837264698 -389.837264698 Force two-norm initial, final = 0.804168 8.53104e-12 Force max component initial, final = 0.61253 4.03306e-12 Final line search alpha, max atom move = 1 4.03306e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50912 | 0.50912 | 0.50912 | 0.0 | 82.08 Neigh | 0.029787 | 0.029787 | 0.029787 | 0.0 | 4.80 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 3.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.13 Other | | 0.061 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 822819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822819 -389.78181 -389.78181 260.77838 -116.53374 305.50487 593.36401 -389.78181 0 822900 -389.78418 -389.78418 3.3609874 2.3206413 4.2478956 3.5144252 -389.78418 0 823000 -389.78424 -389.78424 0.14306334 -0.20056993 1.0324824 -0.40272245 -389.78424 0 823100 -389.78424 -389.78424 0.083890194 0.022292195 0.083985389 0.145393 -389.78424 0 823200 -389.78424 -389.78424 -0.19674697 -0.28459447 -0.34691132 0.041264887 -389.78424 0 823300 -389.78424 -389.78424 -0.00473041 0.0011026033 -0.032944781 0.017650948 -389.78424 0 823400 -389.78424 -389.78424 9.6422622e-05 0.00043899241 -0.00063493543 0.00048521088 -389.78424 0 823419 -389.78424 -389.78424 2.1835435e-05 4.0228601e-05 0.00016571274 -0.00014043503 -389.78424 0 Loop time of 0.675818 on 1 procs for 600 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.781806633 -389.784241023 -389.784241023 Force two-norm initial, final = 0.837441 2.68823e-07 Force max component initial, final = 0.715064 1.99742e-07 Final line search alpha, max atom move = 1 1.99742e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56018 | 0.56018 | 0.56018 | 0.0 | 82.89 Neigh | 0.049544 | 0.049544 | 0.049544 | 0.0 | 7.33 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.51 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.10 Other | | 0.04836 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 823419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823419 -389.73529 -389.73529 290.26726 17.263741 263.22756 590.31048 -389.73529 0 823500 -389.73764 -389.73764 9.0957491 -16.158012 16.877001 26.568258 -389.73764 0 823600 -389.73768 -389.73768 -0.11025807 0.00015281799 -0.31658434 -0.014342682 -389.73768 0 823700 -389.73768 -389.73768 -0.47470153 -0.58132392 -1.2687898 0.42600919 -389.73768 0 823800 -389.73768 -389.73768 1.110045 1.2325217 0.94064102 1.1569724 -389.73768 0 823900 -389.73768 -389.73768 0.0043992356 0.096249566 0.10525186 -0.18830372 -389.73768 0 824000 -389.73768 -389.73768 -0.21149432 0.16569928 -0.29021175 -0.50997048 -389.73768 0 824100 -389.73768 -389.73768 0.021716395 0.067784236 0.087498775 -0.090133824 -389.73768 0 824200 -389.73768 -389.73768 -0.053727892 -0.018686002 -0.17236559 0.029867916 -389.73768 0 824300 -389.73768 -389.73768 -0.013548648 -0.0027839964 -0.013452633 -0.024409315 -389.73768 0 824370 -389.73768 -389.73768 -0.0060203516 -0.014123508 -0.0050225744 0.0010850273 -389.73768 0 Loop time of 1.33523 on 1 procs for 951 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.735293024 -389.737684798 -389.737684798 Force two-norm initial, final = 0.800343 1.84304e-05 Force max component initial, final = 0.711595 1.70309e-05 Final line search alpha, max atom move = 1 1.70309e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 80.38 Neigh | 0.058937 | 0.058937 | 0.058937 | 0.0 | 4.41 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 2.88 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.08 Other | | 0.1634 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824370 -389.70237 -389.70237 291.38371 128.58457 212.70678 532.85978 -389.70237 0 824400 -389.70406 -389.70406 0.92122108 12.398255 -12.752927 3.1183356 -389.70406 0 824500 -389.70429 -389.70429 0.24153861 0.11500119 0.46402472 0.14558993 -389.70429 0 824600 -389.70429 -389.70429 0.10886125 0.12373197 0.11135461 0.091497166 -389.70429 0 824700 -389.70429 -389.70429 8.7298471e-05 0.039067474 -0.011085242 -0.027720337 -389.70429 0 824800 -389.70429 -389.70429 -0.00035511637 -0.00079830425 -0.00057498189 0.00030793704 -389.70429 0 824900 -389.70429 -389.70429 -8.1291952e-09 -6.6923752e-08 -1.9532815e-08 6.2068982e-08 -389.70429 0 824991 -389.70429 -389.70429 5.6646883e-09 -1.4833563e-09 1.1934014e-08 6.5434073e-09 -389.70429 0 Loop time of 1.07682 on 1 procs for 621 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702368981 -389.704286398 -389.704286398 Force two-norm initial, final = 0.726337 1.86829e-11 Force max component initial, final = 0.642558 1.43958e-11 Final line search alpha, max atom move = 1 1.43958e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9153 | 0.9153 | 0.9153 | 0.0 | 85.00 Neigh | 0.046621 | 0.046621 | 0.046621 | 0.0 | 4.33 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.08327 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824991 -389.68453 -389.68453 235.35203 133.21613 150.45344 422.38654 -389.68453 0 825000 -389.68532 -389.68532 50.563537 -108.84776 -8.2449202 268.78329 -389.68532 0 825100 -389.68565 -389.68565 -2.6267621 -0.35533364 -3.4129096 -4.1120431 -389.68565 0 825200 -389.68566 -389.68566 -0.55130033 -0.36622493 -0.99287861 -0.29479745 -389.68566 0 825300 -389.68566 -389.68566 -0.55828475 -0.33441247 -0.91368614 -0.42675563 -389.68566 0 825400 -389.68566 -389.68566 0.036288168 -0.083689429 -0.38875388 0.58130782 -389.68566 0 825500 -389.68566 -389.68566 0.30418808 0.37530044 0.24834748 0.28891633 -389.68566 0 825600 -389.68566 -389.68566 -0.1572357 -0.19786236 -0.12084051 -0.15300423 -389.68566 0 825700 -389.68566 -389.68566 0.093096166 0.12128364 0.065135315 0.092869546 -389.68566 0 825800 -389.68566 -389.68566 -0.016891611 -0.011945961 -0.014542296 -0.024186576 -389.68566 0 825900 -389.68566 -389.68566 6.0162741e-05 5.5547277e-05 8.3795715e-05 4.1145232e-05 -389.68566 0 826000 -389.68566 -389.68566 -2.5404999e-06 -1.9849525e-05 -1.6905839e-05 2.9133864e-05 -389.68566 0 826100 -389.68566 -389.68566 7.8543356e-08 5.1205052e-08 3.0130975e-08 1.5429404e-07 -389.68566 0 826189 -389.68566 -389.68566 4.5266014e-09 -3.5001044e-09 8.8402112e-09 8.2396973e-09 -389.68566 0 Loop time of 1.19434 on 1 procs for 1198 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.684531762 -389.685656347 -389.685656347 Force two-norm initial, final = 0.575765 2.62034e-11 Force max component initial, final = 0.509517 1.06669e-11 Final line search alpha, max atom move = 1 1.06669e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9169 | 0.9169 | 0.9169 | 0.0 | 76.77 Neigh | 0.084302 | 0.084302 | 0.084302 | 0.0 | 7.06 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 2.23 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.10 Other | | 0.1651 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 826189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826189 -389.67613 -389.67613 139.19045 47.834782 84.371757 285.36481 -389.67613 0 826200 -389.67642 -389.67642 -7.108703 -18.173391 -7.2708502 4.1181323 -389.67642 0 826300 -389.67656 -389.67656 0.099505116 -0.0062838959 0.2537686 0.051030642 -389.67656 0 826400 -389.67656 -389.67656 -0.35628184 -0.45696402 0.32907145 -0.94095296 -389.67656 0 826500 -389.67656 -389.67656 -0.029360653 -0.029169841 -0.0062658343 -0.052646285 -389.67656 0 826600 -389.67656 -389.67656 -6.9871024e-06 -0.0017108213 0.0013959375 0.00029392253 -389.67656 0 826700 -389.67656 -389.67656 -0.00012956848 -0.00025189423 -6.2330317e-05 -7.4480895e-05 -389.67656 0 826800 -389.67656 -389.67656 -4.6693101e-07 -4.2488604e-07 -5.2026705e-07 -4.5563993e-07 -389.67656 0 826811 -389.67656 -389.67656 2.4257177e-08 2.6709884e-08 2.530308e-08 2.0758566e-08 -389.67656 0 Loop time of 0.547399 on 1 procs for 622 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676131614 -389.67655802 -389.67655802 Force two-norm initial, final = 0.369046 6.2474e-11 Force max component initial, final = 0.344326 3.22333e-11 Final line search alpha, max atom move = 1 3.22333e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45921 | 0.45921 | 0.45921 | 0.0 | 83.89 Neigh | 0.01575 | 0.01575 | 0.01575 | 0.0 | 2.88 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 2.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.05752 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 826811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826811 -389.67029 -389.67029 70.310886 10.662723 29.84273 170.42721 -389.67029 0 826900 -389.6704 -389.6704 -0.10322218 -0.21677516 0.15139307 -0.24428443 -389.6704 0 827000 -389.6704 -389.6704 -0.20651605 -0.29913751 -0.010918879 -0.30949175 -389.6704 0 827020 -389.6704 -389.6704 -0.045478642 0.010741251 -0.046545806 -0.10063137 -389.6704 0 Loop time of 0.170512 on 1 procs for 209 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 = -389.670290179 -389.670396164 -389.670396164 Force two-norm initial, final = 0.210336 0.000153066 Force max component initial, final = 0.205675 0.000121443 Final line search alpha, max atom move = 1 0.000121443 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13965 | 0.13965 | 0.13965 | 0.0 | 81.90 Neigh | 0.0093789 | 0.0093789 | 0.0093789 | 0.0 | 5.50 Comm | 0.0053303 | 0.0053303 | 0.0053303 | 0.0 | 3.13 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.13 Other | | 0.0159 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 827020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827020 -389.66672 -389.66672 17.139685 -3.4553121 -18.983351 73.857719 -389.66672 0 827100 -389.66676 -389.66676 -1.9952146 -5.1410629 1.5162949 -2.3608757 -389.66676 0 827200 -389.66676 -389.66676 0.091491779 0.18784089 0.071471369 0.015163079 -389.66676 0 827300 -389.66676 -389.66676 -0.0044376976 -0.0034949436 -0.020193832 0.010375682 -389.66676 0 827348 -389.66676 -389.66676 0.00021300815 -0.044169054 0.032187344 0.012620735 -389.66676 0 Loop time of 0.244711 on 1 procs for 328 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 = -389.666717997 -389.666760916 -389.666760916 Force two-norm initial, final = 0.0968553 6.872e-05 Force max component initial, final = 0.0891406 5.33101e-05 Final line search alpha, max atom move = 1 5.33101e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2087 | 0.2087 | 0.2087 | 0.0 | 85.29 Neigh | 0.0054834 | 0.0054834 | 0.0054834 | 0.0 | 2.24 Comm | 0.0073748 | 0.0073748 | 0.0073748 | 0.0 | 3.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.14 Other | | 0.02276 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 827348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827348 -389.67113 -389.67113 -47.04129 -62.714084 -70.933095 -7.4766919 -389.67113 0 827400 -389.67135 -389.67135 -0.67477404 -1.2095756 0.47492727 -1.2896738 -389.67135 0 827500 -389.67135 -389.67135 0.12351337 -0.14649569 0.28672477 0.23031104 -389.67135 0 827600 -389.67135 -389.67135 0.032207856 0.011543858 0.080521652 0.0045580599 -389.67135 0 827700 -389.67135 -389.67135 0.0006642443 -0.0068814025 0.0064858576 0.0023882778 -389.67135 0 827800 -389.67135 -389.67135 6.4736798e-08 -3.5106182e-10 -2.3509675e-07 4.2965821e-07 -389.67135 0 827874 -389.67135 -389.67135 -9.1997107e-09 -8.6274459e-09 -9.3107556e-09 -9.6609306e-09 -389.67135 0 Loop time of 0.454703 on 1 procs for 526 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.671127426 -389.671345992 -389.671345992 Force two-norm initial, final = 0.134353 2.65437e-11 Force max component initial, final = 0.0856125 1.16595e-11 Final line search alpha, max atom move = 1 1.16595e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37909 | 0.37909 | 0.37909 | 0.0 | 83.37 Neigh | 0.0093668 | 0.0093668 | 0.0093668 | 0.0 | 2.06 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 6.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.03676 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 827874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827874 -389.68818 -389.68818 -74.546095 -71.621015 -116.16902 -35.848247 -389.68818 0 827900 -389.68866 -389.68866 18.682495 43.768238 -1.6170221 13.896269 -389.68866 0 828000 -389.68867 -389.68867 -0.062060129 -0.041553198 -0.070282337 -0.07434485 -389.68867 0 828100 -389.68867 -389.68867 -0.035028653 -0.048555155 0.00025065355 -0.056781456 -389.68867 0 828200 -389.68867 -389.68867 -0.063372308 -0.10346667 0.013839054 -0.10048931 -389.68867 0 828300 -389.68867 -389.68867 -0.0044809837 -0.012581786 0.00079769174 -0.0016588563 -389.68867 0 828400 -389.68867 -389.68867 -2.5224435e-05 -2.8126985e-05 -1.8123026e-05 -2.9423293e-05 -389.68867 0 828444 -389.68867 -389.68867 -1.6409273e-06 -2.4475034e-06 -3.0151143e-06 5.3983576e-07 -389.68867 0 Loop time of 0.4198 on 1 procs for 570 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 = -389.688177896 -389.688670497 -389.688670497 Force two-norm initial, final = 0.198663 4.77421e-09 Force max component initial, final = 0.1402 3.63853e-09 Final line search alpha, max atom move = 1 3.63853e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35738 | 0.35738 | 0.35738 | 0.0 | 85.13 Neigh | 0.0085266 | 0.0085266 | 0.0085266 | 0.0 | 2.03 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 3.25 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.03961 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 828444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828444 -389.71629 -389.71629 -40.216328 27.463459 -145.9139 -2.1985421 -389.71629 0 828500 -389.71689 -389.71689 -1.4118326 -2.1672054 -0.73278639 -1.3355061 -389.71689 0 828600 -389.7169 -389.7169 0.017831148 0.15025702 0.01276848 -0.10953205 -389.7169 0 828700 -389.7169 -389.7169 0.044582527 0.031132245 0.10363477 -0.0010194386 -389.7169 0 828800 -389.7169 -389.7169 -0.00095575659 -0.0017407062 -1.7096957e-05 -0.0011094667 -389.7169 0 828900 -389.7169 -389.7169 8.3670867e-07 3.1597775e-05 -3.0608349e-05 1.5207e-06 -389.7169 0 828989 -389.7169 -389.7169 -5.3713241e-09 6.3768531e-08 -3.2609489e-08 -4.7273014e-08 -389.7169 0 Loop time of 0.526615 on 1 procs for 545 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.716293154 -389.716895784 -389.716895784 Force two-norm initial, final = 0.213039 1.2063e-10 Force max component initial, final = 0.176078 7.69446e-11 Final line search alpha, max atom move = 1 7.69446e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44993 | 0.44993 | 0.44993 | 0.0 | 85.44 Neigh | 0.0071096 | 0.0071096 | 0.0071096 | 0.0 | 1.35 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 2.48 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.05585 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 828989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828989 -389.74938 -389.74938 10.807375 152.8473 -166.28816 45.862985 -389.74938 0 829000 -389.74993 -389.74993 13.948543 12.535219 11.012034 18.298375 -389.74993 0 829100 -389.74995 -389.74995 -0.023507663 0.25779717 -0.47473048 0.14641032 -389.74995 0 829200 -389.74995 -389.74995 0.01732067 0.10167742 -0.08513491 0.0354195 -389.74995 0 829300 -389.74995 -389.74995 -0.013568471 -0.023172799 -0.0049105576 -0.012622058 -389.74995 0 829347 -389.74995 -389.74995 -0.00010481214 -0.00093416083 0.0036082799 -0.0029885555 -389.74995 0 Loop time of 0.257337 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.749382955 -389.749949089 -389.749949089 Force two-norm initial, final = 0.299766 5.94342e-06 Force max component initial, final = 0.200649 4.35431e-06 Final line search alpha, max atom move = 1 4.35431e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21951 | 0.21951 | 0.21951 | 0.0 | 85.30 Neigh | 0.0057154 | 0.0057154 | 0.0057154 | 0.0 | 2.22 Comm | 0.0076218 | 0.0076218 | 0.0076218 | 0.0 | 2.96 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.14 Other | | 0.02407 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 829347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829347 -389.78032 -389.78032 34.71732 230.01617 -184.74988 58.885674 -389.78032 0 829400 -389.78076 -389.78076 0.13009719 0.088634748 0.20904265 0.092614162 -389.78076 0 829500 -389.78076 -389.78076 -0.11925737 -0.072125104 -0.18269822 -0.10294878 -389.78076 0 829600 -389.78076 -389.78076 -0.0033329745 -0.0064887423 0.0009390331 -0.0044492143 -389.78076 0 829700 -389.78076 -389.78076 -1.691094e-05 5.710512e-05 -1.5031587e-05 -9.2806354e-05 -389.78076 0 829800 -389.78076 -389.78076 2.9648877e-09 -9.7170055e-10 7.6954189e-09 2.1709447e-09 -389.78076 0 829814 -389.78076 -389.78076 2.8876121e-08 2.3889817e-08 3.2249598e-08 3.0488948e-08 -389.78076 0 Loop time of 0.573214 on 1 procs for 467 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.78032386 -389.780763723 -389.780763723 Force two-norm initial, final = 0.375434 7.27989e-11 Force max component initial, final = 0.277541 3.89191e-11 Final line search alpha, max atom move = 1 3.89191e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5096 | 0.5096 | 0.5096 | 0.0 | 88.90 Neigh | 0.0033877 | 0.0033877 | 0.0033877 | 0.0 | 0.59 Comm | 0.010133 | 0.010133 | 0.010133 | 0.0 | 1.77 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.04956 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 829814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829814 -389.80223 -389.80223 24.664364 249.33455 -202.62438 27.282923 -389.80223 0 829900 -389.80247 -389.80247 -0.54440887 -1.0655626 -0.30273223 -0.26493181 -389.80247 0 830000 -389.80247 -389.80247 -0.18697632 -0.28531434 -0.023318226 -0.25229641 -389.80247 0 830100 -389.80247 -389.80247 -0.050950178 -0.025542617 -0.050343049 -0.076964867 -389.80247 0 830200 -389.80247 -389.80247 -0.00050822349 -0.00050460375 -0.00072718399 -0.00029288272 -389.80247 0 830300 -389.80247 -389.80247 -1.6306691e-06 -5.1440815e-05 4.207493e-05 4.4738776e-06 -389.80247 0 830400 -389.80247 -389.80247 -4.0892145e-08 -1.9306176e-07 1.6358731e-07 -9.3201984e-08 -389.80247 0 830424 -389.80247 -389.80247 5.2620661e-10 1.2034917e-09 4.2038524e-09 -3.8287243e-09 -389.80247 0 Loop time of 0.845759 on 1 procs for 610 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.80222753 -389.802468901 -389.802468901 Force two-norm initial, final = 0.394564 9.71037e-12 Force max component initial, final = 0.300855 5.07335e-12 Final line search alpha, max atom move = 1 5.07335e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7029 | 0.7029 | 0.7029 | 0.0 | 83.11 Neigh | 0.0027096 | 0.0027096 | 0.0027096 | 0.0 | 0.32 Comm | 0.014713 | 0.014713 | 0.014713 | 0.0 | 1.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.1247 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 830424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830424 -389.80835 -389.80835 -1.0821888 227.2715 -216.16829 -14.349775 -389.80835 0 830500 -389.80841 -389.80841 0.375625 0.20685158 0.23664647 0.68337695 -389.80841 0 830600 -389.80841 -389.80841 0.041210119 0.0683792 0.044756914 0.010494244 -389.80841 0 830700 -389.80841 -389.80841 0.01363495 0.0076123699 0.020436339 0.012856142 -389.80841 0 830800 -389.80841 -389.80841 -0.0014375784 -0.0021814284 -0.0058654833 0.0037341765 -389.80841 0 830900 -389.80841 -389.80841 4.9251362e-06 3.742053e-06 6.9268818e-06 4.1064739e-06 -389.80841 0 831000 -389.80841 -389.80841 2.4922351e-09 5.3840219e-09 2.1386283e-09 -4.5944857e-11 -389.80841 0 831017 -389.80841 -389.80841 -2.7155345e-09 1.0422933e-09 -3.6214749e-09 -5.5674218e-09 -389.80841 0 Loop time of 0.797468 on 1 procs for 593 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.808345483 -389.808408644 -389.808408644 Force two-norm initial, final = 0.379303 1.19309e-11 Force max component initial, final = 0.274235 6.71792e-12 Final line search alpha, max atom move = 1 6.71792e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66642 | 0.66642 | 0.66642 | 0.0 | 83.57 Neigh | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 0.30 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 1.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.08 Other | | 0.114 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831017 -389.79213 -389.79213 -13.148452 183.70331 -218.0754 -5.073272 -389.79213 0 831100 -389.79228 -389.79228 -0.25333688 -0.96148351 -0.83604876 1.0375216 -389.79228 0 831200 -389.79228 -389.79228 -0.011055806 0.03670756 -0.0442667 -0.025608279 -389.79228 0 831300 -389.79228 -389.79228 -0.0094933248 -0.0084746406 -0.0047221399 -0.015283194 -389.79228 0 831400 -389.79228 -389.79228 3.2806346e-05 7.5023646e-05 -1.8822138e-05 4.2217529e-05 -389.79228 0 831500 -389.79228 -389.79228 9.2685423e-09 -3.80708e-08 2.5428182e-08 4.0448245e-08 -389.79228 0 831586 -389.79228 -389.79228 2.3549191e-09 -2.7345298e-09 4.8889114e-10 9.310396e-09 -389.79228 0 Loop time of 0.427029 on 1 procs for 569 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 = -389.792134382 -389.792284767 -389.792284767 Force two-norm initial, final = 0.347729 1.28679e-11 Force max component initial, final = 0.263136 1.12341e-11 Final line search alpha, max atom move = 1 1.12341e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36712 | 0.36712 | 0.36712 | 0.0 | 85.97 Neigh | 0.0034611 | 0.0034611 | 0.0034611 | 0.0 | 0.81 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 3.05 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04278 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 831586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831586 -389.7485 -389.7485 11.861035 133.88089 -200.8672 102.56942 -389.7485 0 831600 -389.74943 -389.74943 -17.456926 6.4002532 -30.119537 -28.651495 -389.74943 0 831700 -389.74947 -389.74947 -0.28841258 -1.9621853 0.47454021 0.62240732 -389.74947 0 831800 -389.74947 -389.74947 0.015465314 -0.42257357 -0.24770615 0.71667566 -389.74947 0 831900 -389.74947 -389.74947 -0.0087984271 -0.21271621 0.33758436 -0.15126343 -389.74947 0 832000 -389.74947 -389.74947 0.0009470888 0.0024733975 0.0007486392 -0.00038077034 -389.74947 0 832100 -389.74947 -389.74947 -0.00088949405 -0.0013853705 -0.00053562541 -0.00074748624 -389.74947 0 832140 -389.74947 -389.74947 -3.4717835e-07 -8.0732626e-06 5.5157484e-06 1.5159791e-06 -389.74947 0 Loop time of 0.861196 on 1 procs for 554 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.748495037 -389.74947222 -389.74947222 Force two-norm initial, final = 0.345018 4.73397e-08 Force max component initial, final = 0.242372 1.1071e-08 Final line search alpha, max atom move = 1 1.1071e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73881 | 0.73881 | 0.73881 | 0.0 | 85.79 Neigh | 0.027599 | 0.027599 | 0.027599 | 0.0 | 3.20 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.07584 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 832140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832140 -389.67662 -389.67662 83.429586 94.191154 -160.97233 317.06994 -389.67662 0 832200 -389.67957 -389.67957 3.0857667 8.093456 0.36244803 0.80139616 -389.67957 0 832300 -389.6796 -389.6796 4.0774085 8.0441257 -1.155746 5.3438456 -389.6796 0 832400 -389.67961 -389.67961 2.484842 4.637696 0.012962688 2.8038672 -389.67961 0 832500 -389.67961 -389.67961 -0.31273476 -0.26304315 -0.76343042 0.088269287 -389.67961 0 832600 -389.67961 -389.67961 0.056199551 0.075197455 -0.045511052 0.13891225 -389.67961 0 832700 -389.67961 -389.67961 0.0060349075 0.0043790615 -0.0039242125 0.017649873 -389.67961 0 832800 -389.67961 -389.67961 0.00073497944 0.0015635385 0.0017945836 -0.0011531838 -389.67961 0 832900 -389.67961 -389.67961 4.5216242e-05 4.2549593e-05 5.0567124e-05 4.253201e-05 -389.67961 0 833000 -389.67961 -389.67961 7.0568365e-08 2.5672971e-08 1.3646291e-07 4.9569218e-08 -389.67961 0 833028 -389.67961 -389.67961 -6.7470802e-10 -3.1488418e-10 -2.5852009e-09 8.75961e-10 -389.67961 0 Loop time of 0.689924 on 1 procs for 888 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676617154 -389.67961227 -389.67961227 Force two-norm initial, final = 0.502172 8.3084e-12 Force max component initial, final = 0.382611 3.12037e-12 Final line search alpha, max atom move = 1 3.12037e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58802 | 0.58802 | 0.58802 | 0.0 | 85.23 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.66 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.12 Other | | 0.06272 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 833028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833028 -389.58265 -389.58265 195.30557 84.70606 -101.4004 602.61105 -389.58265 0 833100 -389.58874 -389.58874 17.125507 -11.949209 3.1584217 60.167307 -389.58874 0 833200 -389.5888 -389.5888 0.14113795 -0.095342144 -0.025957618 0.54471361 -389.5888 0 833300 -389.5888 -389.5888 -0.42111623 -0.058214231 -0.23614295 -0.9689915 -389.5888 0 833400 -389.5888 -389.5888 0.21183596 0.262291 0.20746756 0.16574933 -389.5888 0 833500 -389.5888 -389.5888 -0.020624468 0.041730504 -0.043242965 -0.060360944 -389.5888 0 833597 -389.5888 -389.5888 0.036200029 0.075951695 0.017935329 0.014713063 -389.5888 0 Loop time of 0.494861 on 1 procs for 569 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582654506 -389.588796777 -389.588796777 Force two-norm initial, final = 0.812747 0.000110544 Force max component initial, final = 0.727309 9.17023e-05 Final line search alpha, max atom move = 1 9.17023e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38631 | 0.38631 | 0.38631 | 0.0 | 78.06 Neigh | 0.045889 | 0.045889 | 0.045889 | 0.0 | 9.27 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 2.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.11 Other | | 0.04819 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 833597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833597 -389.47928 -389.47928 312.21857 105.16782 -36.464394 867.95228 -389.47928 0 833600 -389.48145 -389.48145 533.60945 -117.85105 23.57803 1695.1014 -389.48145 0 833700 -389.4885 -389.4885 -30.023546 -7.2606784 -98.951123 16.141164 -389.4885 0 833800 -389.48864 -389.48864 0.31783166 -4.8823198 0.45193282 5.3838819 -389.48864 0 833900 -389.48864 -389.48864 0.46525163 1.6131535 0.25672407 -0.47412272 -389.48864 0 834000 -389.48864 -389.48864 -0.017164189 0.28198976 0.15160692 -0.48508925 -389.48864 0 834100 -389.48864 -389.48864 0.088762752 0.11408193 0.098326562 0.053879765 -389.48864 0 834200 -389.48864 -389.48864 -0.020648236 -0.0076186263 -0.051130363 -0.0031957186 -389.48864 0 834212 -389.48864 -389.48864 -0.013253724 -0.034434424 -0.084802302 0.079475554 -389.48864 0 Loop time of 0.638966 on 1 procs for 615 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479283325 -389.488641921 -389.488641921 Force two-norm initial, final = 1.12636 0.000182413 Force max component initial, final = 1.04793 0.000102438 Final line search alpha, max atom move = 1 0.000102438 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54701 | 0.54701 | 0.54701 | 0.0 | 85.61 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 5.24 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 2.40 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.04245 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 834212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834212 -389.37999 -389.37999 368.32976 103.94705 3.406679 997.63553 -389.37999 0 834300 -389.39062 -389.39062 -2.2396154 28.036757 -53.363672 18.608069 -389.39062 0 834400 -389.39069 -389.39069 -1.1597705 -3.2279023 2.5415239 -2.792933 -389.39069 0 834500 -389.39069 -389.39069 1.264287 2.1194044 0.49547713 1.1779794 -389.39069 0 834600 -389.39069 -389.39069 -0.0035332006 0.02621867 -0.040808019 0.0039897471 -389.39069 0 Loop time of 0.664939 on 1 procs for 388 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379990145 -389.390693598 -389.390693598 Force two-norm initial, final = 1.27986 6.11745e-05 Force max component initial, final = 1.20514 4.93232e-05 Final line search alpha, max atom move = 1 4.93232e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51111 | 0.51111 | 0.51111 | 0.0 | 76.87 Neigh | 0.082445 | 0.082445 | 0.082445 | 0.0 | 12.40 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 3.94 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.04472 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 834600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834600 -389.29042 -389.29042 322.5354 14.625452 -6.8102969 959.79105 -389.29042 0 834700 -389.29991 -389.29991 -10.931004 0.43893272 -24.144541 -9.0874054 -389.29991 0 834800 -389.29999 -389.29999 -2.2333955 -3.7174933 -4.3699421 1.3872489 -389.29999 0 834900 -389.3 -389.3 -0.40895929 1.337023 -1.9308374 -0.63306341 -389.3 0 835000 -389.3 -389.3 0.51968106 -0.31388381 0.63142357 1.2415034 -389.3 0 835100 -389.3 -389.3 -0.24367178 -0.13439309 -0.32557667 -0.27104557 -389.3 0 835187 -389.3 -389.3 -0.004586155 0.0218921 0.02814166 -0.063792225 -389.3 0 Loop time of 0.656937 on 1 procs for 587 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290418975 -389.299999489 -389.299999489 Force two-norm initial, final = 1.22437 9.09035e-05 Force max component initial, final = 1.16012 7.71068e-05 Final line search alpha, max atom move = 1 7.71068e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48756 | 0.48756 | 0.48756 | 0.0 | 74.22 Neigh | 0.073083 | 0.073083 | 0.073083 | 0.0 | 11.12 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 4.89 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.0635 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 128 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 : 835187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835187 -389.2082 -389.2082 235.22923 -118.55859 -37.374599 861.62088 -389.2082 0 835200 -389.21449 -389.21449 167.27681 -119.69302 249.81984 371.70362 -389.21449 0 835300 -389.21589 -389.21589 1.49904 -4.8924238 24.067334 -14.677791 -389.21589 0 835400 -389.21591 -389.21591 -0.36574581 -1.3119219 0.13149741 0.083187051 -389.21591 0 835500 -389.21591 -389.21591 -0.10003485 -0.12330873 -0.23402805 0.057232211 -389.21591 0 835600 -389.21591 -389.21591 0.035615324 0.0016573366 0.065737769 0.039450867 -389.21591 0 835700 -389.21591 -389.21591 -0.066750736 -0.28104052 0.28147883 -0.20069052 -389.21591 0 835800 -389.21591 -389.21591 0.0086691716 -0.025077804 0.0014288704 0.049656449 -389.21591 0 835900 -389.21591 -389.21591 -0.095253422 -0.02211775 -0.16603673 -0.097605783 -389.21591 0 836000 -389.21591 -389.21591 0.00025873778 0.00090976547 0.00044405411 -0.00057760624 -389.21591 0 836100 -389.21591 -389.21591 1.740386e-07 3.1353242e-06 1.2079065e-06 -3.8211149e-06 -389.21591 0 836200 -389.21591 -389.21591 -1.8614669e-09 -8.7801824e-09 1.1305157e-08 -8.1093758e-09 -389.21591 0 836272 -389.21591 -389.21591 -5.7706997e-09 -2.2193049e-08 7.8072485e-10 4.1002249e-09 -389.21591 0 Loop time of 1.22197 on 1 procs for 1085 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208204811 -389.215905843 -389.215905843 Force two-norm initial, final = 1.10941 3.15794e-11 Force max component initial, final = 1.04202 2.6854e-11 Final line search alpha, max atom move = 1 2.6854e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 85.37 Neigh | 0.03583 | 0.03583 | 0.03583 | 0.0 | 2.93 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 3.12 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.08 Other | | 0.1036 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 836272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836272 -389.2124 -389.2124 -4.9142917 5.1577022 -29.592071 9.6914933 -389.2124 0 836300 -389.2124 -389.2124 0.17820935 0.44244059 0.30569505 -0.21350759 -389.2124 0 836400 -389.2124 -389.2124 0.12603909 0.15472794 -0.027540143 0.25092946 -389.2124 0 836500 -389.2124 -389.2124 -0.0045937003 -0.018740086 0.056092457 -0.051133472 -389.2124 0 836591 -389.2124 -389.2124 0.015120741 0.0078712175 -0.019136353 0.056627358 -389.2124 0 Loop time of 0.462625 on 1 procs for 319 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212397447 -389.212402381 -389.212402381 Force two-norm initial, final = 0.0393835 7.65576e-05 Force max component initial, final = 0.0358032 6.85123e-05 Final line search alpha, max atom move = 1 6.85123e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40024 | 0.40024 | 0.40024 | 0.0 | 86.52 Neigh | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.13 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 4.09 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.07 Other | | 0.04248 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836591 -389.12714 -389.12714 178.74995 -195.21271 -40.80273 772.26531 -389.12714 0 836600 -389.13206 -389.13206 12.808009 176.17223 -76.280581 -61.467626 -389.13206 0 836700 -389.13334 -389.13334 -9.6267419 -12.960707 -7.1235895 -8.7959293 -389.13334 0 836800 -389.13335 -389.13335 -0.84076899 0.21099403 -1.2199826 -1.5133184 -389.13335 0 836900 -389.13335 -389.13335 0.28742757 0.064040077 0.86916049 -0.070917845 -389.13335 0 837000 -389.13335 -389.13335 -0.48249496 -0.9466204 -0.17815176 -0.32271273 -389.13335 0 837100 -389.13335 -389.13335 -0.29724254 -0.29303959 -0.37061968 -0.22806835 -389.13335 0 837200 -389.13335 -389.13335 -0.07390259 -0.14597494 -0.056903944 -0.018828888 -389.13335 0 837300 -389.13335 -389.13335 -0.086448296 -0.056531547 -0.076773941 -0.1260394 -389.13335 0 837400 -389.13335 -389.13335 -0.047118602 -0.032678917 -0.03280645 -0.07587044 -389.13335 0 837500 -389.13335 -389.13335 -0.00014006639 -0.00013359592 -0.00014139913 -0.00014520413 -389.13335 0 837600 -389.13335 -389.13335 -1.29034e-06 -4.0685055e-07 5.1554519e-07 -3.9797145e-06 -389.13335 0 837700 -389.13335 -389.13335 -1.3970618e-08 -5.6867681e-08 7.7363471e-08 -6.2407645e-08 -389.13335 0 837735 -389.13335 -389.13335 5.935729e-08 4.6468868e-08 1.1973097e-07 1.1872035e-08 -389.13335 0 Loop time of 1.41218 on 1 procs for 1144 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127140792 -389.133347642 -389.133347642 Force two-norm initial, final = 1.01378 1.56562e-10 Force max component initial, final = 0.934356 1.44909e-10 Final line search alpha, max atom move = 1 1.44909e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 85.71 Neigh | 0.042784 | 0.042784 | 0.042784 | 0.0 | 3.03 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 3.97 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.08 Other | | 0.1016 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 837735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837735 -389.05676 -389.05676 193.17402 -143.46668 10.199426 712.7893 -389.05676 0 837800 -389.06195 -389.06195 1.4516519 -0.29372287 -5.8551163 10.503795 -389.06195 0 837900 -389.06204 -389.06204 3.6312288 12.384907 -1.6299189 0.1386986 -389.06204 0 838000 -389.06205 -389.06205 -0.70090401 1.8141201 -1.0457845 -2.8710476 -389.06205 0 838100 -389.06205 -389.06205 0.11022966 0.10300083 0.05419248 0.17349568 -389.06205 0 838200 -389.06205 -389.06205 0.00045289099 0.0048834016 -0.0023351619 -0.0011895667 -389.06205 0 838227 -389.06205 -389.06205 -0.00087625172 -0.0016121191 -0.0048525893 0.0038359532 -389.06205 0 Loop time of 0.658454 on 1 procs for 492 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0567571 -389.062045306 -389.062045306 Force two-norm initial, final = 0.923494 7.75837e-06 Force max component initial, final = 0.862726 5.87535e-06 Final line search alpha, max atom move = 1 5.87535e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51699 | 0.51699 | 0.51699 | 0.0 | 78.52 Neigh | 0.049496 | 0.049496 | 0.049496 | 0.0 | 7.52 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 2.10 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.07761 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 838227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838227 -388.998 -388.998 217.03191 -53.272058 62.171958 642.19582 -388.998 0 838300 -389.00219 -389.00219 -6.1270496 -25.733335 -15.391658 22.743844 -389.00219 0 838400 -389.00234 -389.00234 3.2027342 1.5845442 6.0790546 1.9446038 -389.00234 0 838500 -389.00235 -389.00235 -0.65422825 -0.025231313 -1.0468247 -0.89062873 -389.00235 0 838600 -389.00235 -389.00235 -0.13179803 -0.15078224 -0.003081892 -0.24152996 -389.00235 0 838700 -389.00235 -389.00235 -0.001797495 0.00036539072 -0.019466939 0.013709063 -389.00235 0 838800 -389.00235 -389.00235 -0.0017954874 -0.00026704515 -0.0026395871 -0.0024798301 -389.00235 0 838836 -389.00235 -389.00235 -3.2612927e-05 -4.235127e-05 8.6911735e-07 -5.6356628e-05 -389.00235 0 Loop time of 0.499081 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 = -388.998002207 -389.00234857 -389.00234857 Force two-norm initial, final = 0.821626 1.23282e-07 Force max component initial, final = 0.777607 6.82427e-08 Final line search alpha, max atom move = 1 6.82427e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38943 | 0.38943 | 0.38943 | 0.0 | 78.03 Neigh | 0.045943 | 0.045943 | 0.045943 | 0.0 | 9.21 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.47 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.0457 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 838836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838836 -388.95331 -388.95331 214.54549 17.047307 83.28973 543.29942 -388.95331 0 838900 -388.9564 -388.9564 24.645556 47.21 -15.023378 41.750047 -388.9564 0 839000 -388.95651 -388.95651 -0.27763354 -0.79020736 -1.910429 1.8677357 -388.95651 0 839100 -388.95651 -388.95651 0.71635923 -1.2916949 0.29627059 3.144502 -388.95651 0 839200 -388.95651 -388.95651 -0.028389878 0.0095786846 -0.061539332 -0.033208988 -388.95651 0 839300 -388.95651 -388.95651 -6.7283634e-05 -0.00017614112 0.00016968454 -0.00019539432 -388.95651 0 839314 -388.95651 -388.95651 -0.00027616958 -0.00027528073 -0.00022766486 -0.00032556314 -388.95651 0 Loop time of 0.759388 on 1 procs for 478 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953309853 -388.9565142 -388.9565142 Force two-norm initial, final = 0.697149 6.47388e-07 Force max component initial, final = 0.658153 3.94417e-07 Final line search alpha, max atom move = 1 3.94417e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5697 | 0.5697 | 0.5697 | 0.0 | 75.02 Neigh | 0.053593 | 0.053593 | 0.053593 | 0.0 | 7.06 Comm | 0.042342 | 0.042342 | 0.042342 | 0.0 | 5.58 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.09317 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 839314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839314 -388.9229 -388.9229 196.63749 80.91253 77.613532 431.3864 -388.9229 0 839400 -388.92498 -388.92498 -1.316836 -9.6381844 1.7344699 3.9532066 -388.92498 0 839500 -388.92501 -388.92501 -0.21738301 -0.39819928 -1.3440521 1.0901023 -388.92501 0 839600 -388.92501 -388.92501 -0.46768805 -0.31090728 -0.88391467 -0.20824219 -388.92501 0 839700 -388.92501 -388.92501 -0.070407782 -0.34165039 -0.02829622 0.15872327 -388.92501 0 839800 -388.92501 -388.92501 -0.00052485074 -0.0017727657 0.0040249276 -0.0038267142 -388.92501 0 839900 -388.92501 -388.92501 3.3869561e-07 -2.0863536e-05 9.3310256e-06 1.2548597e-05 -388.92501 0 840000 -388.92501 -388.92501 -3.8656322e-07 -5.1496091e-07 -3.5893221e-07 -2.8579653e-07 -388.92501 0 840032 -388.92501 -388.92501 5.0119829e-08 1.9726018e-08 8.1407434e-08 4.9226037e-08 -388.92501 0 Loop time of 0.984329 on 1 procs for 718 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922898924 -388.925011116 -388.925011116 Force two-norm initial, final = 0.564207 1.21723e-10 Force max component initial, final = 0.522806 9.86927e-11 Final line search alpha, max atom move = 1 9.86927e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84033 | 0.84033 | 0.84033 | 0.0 | 85.37 Neigh | 0.051815 | 0.051815 | 0.051815 | 0.0 | 5.26 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 1.85 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.07 Other | | 0.07311 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 840032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840032 -388.90604 -388.90604 165.60267 127.63734 54.202072 314.96861 -388.90604 0 840100 -388.90718 -388.90718 -3.1004066 -3.4226747 -6.5907709 0.71222576 -388.90718 0 840200 -388.90721 -388.90721 -0.83515361 -0.52626392 -1.2825443 -0.6966526 -388.90721 0 840300 -388.90721 -388.90721 0.35119958 -0.18882254 0.89622884 0.34619244 -388.90721 0 840400 -388.90721 -388.90721 -0.018026746 -0.018202109 -0.0059782034 -0.029899925 -388.90721 0 840500 -388.90721 -388.90721 -0.0056021737 -0.0039115524 -0.0076667383 -0.0052282304 -388.90721 0 840600 -388.90721 -388.90721 1.8092961e-05 3.5370061e-05 -0.00018804366 0.00020695249 -388.90721 0 840700 -388.90721 -388.90721 -2.4919103e-06 -6.8382811e-06 -4.0371097e-06 3.3996597e-06 -388.90721 0 840729 -388.90721 -388.90721 1.807427e-07 -1.1019167e-05 1.6810523e-06 9.8803432e-06 -388.90721 0 Loop time of 0.654818 on 1 procs for 697 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906035907 -388.907214407 -388.907214407 Force two-norm initial, final = 0.433925 1.93562e-08 Force max component initial, final = 0.381862 1.33625e-08 Final line search alpha, max atom move = 1 1.33625e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5293 | 0.5293 | 0.5293 | 0.0 | 80.83 Neigh | 0.025389 | 0.025389 | 0.025389 | 0.0 | 3.88 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.08226 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840729 -388.89965 -388.89965 109.21291 114.37543 24.393079 188.87024 -388.89965 0 840800 -388.90008 -388.90008 3.0530003 3.4012717 2.343642 3.4140873 -388.90008 0 840900 -388.90009 -388.90009 -0.79838396 -2.4344591 0.42543385 -0.38612661 -388.90009 0 841000 -388.90009 -388.90009 0.35963976 0.89910977 -0.1957581 0.37556761 -388.90009 0 841100 -388.90009 -388.90009 0.17193629 0.3203374 0.32062357 -0.1251521 -388.90009 0 841200 -388.90009 -388.90009 -0.00079987887 0.0031540147 0.00014122582 -0.0056948772 -388.90009 0 841300 -388.90009 -388.90009 -0.0039872956 -0.0026556556 -0.0042448221 -0.0050614091 -388.90009 0 841400 -388.90009 -388.90009 -0.00046441368 -0.0011846783 -0.00041109924 0.00020253647 -388.90009 0 841451 -388.90009 -388.90009 -0.00013400318 7.1069951e-06 -0.00028260809 -0.00012650844 -388.90009 0 Loop time of 0.614363 on 1 procs for 722 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899647305 -388.900088577 -388.900088577 Force two-norm initial, final = 0.278851 3.76568e-07 Force max component initial, final = 0.229052 3.428e-07 Final line search alpha, max atom move = 1 3.428e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52606 | 0.52606 | 0.52606 | 0.0 | 85.63 Neigh | 0.020438 | 0.020438 | 0.020438 | 0.0 | 3.33 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 2.71 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.11 Other | | 0.05038 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 841451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841451 -388.89852 -388.89852 36.078916 45.774719 0.25911158 62.202917 -388.89852 0 841500 -388.89857 -388.89857 -1.7669902 -0.83227576 -4.9190351 0.45034036 -388.89857 0 841600 -388.89857 -388.89857 0.52400687 0.71365029 0.19570661 0.66266371 -388.89857 0 841700 -388.89857 -388.89857 0.42896813 0.52099072 0.22004973 0.54586395 -388.89857 0 841800 -388.89857 -388.89857 0.3225028 0.80047661 0.10969861 0.057333191 -388.89857 0 841900 -388.89857 -388.89857 -0.020754328 -0.044376237 -0.0039445626 -0.013942183 -388.89857 0 842000 -388.89857 -388.89857 -0.0010733564 0.003364067 -0.0032160545 -0.0033680817 -388.89857 0 842100 -388.89857 -388.89857 -0.00022276466 -0.00036390565 -0.00054349922 0.00023911089 -388.89857 0 842200 -388.89857 -388.89857 -2.2430967e-07 -2.6019327e-08 7.2039763e-06 -7.850886e-06 -388.89857 0 842287 -388.89857 -388.89857 3.0504188e-08 1.401255e-08 2.1946596e-08 5.555342e-08 -388.89857 0 Loop time of 0.682346 on 1 procs for 836 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898518731 -388.898568563 -388.898568563 Force two-norm initial, final = 0.0966842 8.54723e-11 Force max component initial, final = 0.0754509 6.73863e-11 Final line search alpha, max atom move = 1 6.73863e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57521 | 0.57521 | 0.57521 | 0.0 | 84.30 Neigh | 0.0076509 | 0.0076509 | 0.0076509 | 0.0 | 1.12 Comm | 0.041965 | 0.041965 | 0.041965 | 0.0 | 6.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.0566 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 842287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842287 -388.89984 -388.89984 -30.737365 -20.554506 -17.566489 -54.0911 -388.89984 0 842300 -388.89987 -388.89987 -18.557727 -2.2077679 -26.954821 -26.510591 -388.89987 0 842400 -388.89988 -388.89988 0.75059666 1.7234708 1.97064 -1.4423208 -388.89988 0 842500 -388.89988 -388.89988 0.082765731 0.022648806 -0.069420077 0.29506846 -388.89988 0 842600 -388.89988 -388.89988 0.053721467 0.10427822 0.1014978 -0.044611618 -388.89988 0 842700 -388.89988 -388.89988 -0.044207836 -0.064992565 -0.077774498 0.010143555 -388.89988 0 842800 -388.89988 -388.89988 -0.00011337865 -0.00023395544 -0.0001466086 4.0428076e-05 -388.89988 0 842864 -388.89988 -388.89988 1.2473944e-06 1.6745098e-06 -6.8466493e-06 8.9143226e-06 -388.89988 0 Loop time of 0.938137 on 1 procs for 577 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899841224 -388.899879154 -388.899879154 Force two-norm initial, final = 0.0761894 1.47176e-08 Force max component initial, final = 0.0656155 1.08134e-08 Final line search alpha, max atom move = 1 1.08134e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79 | 0.79 | 0.79 | 0.0 | 84.21 Neigh | 0.0088489 | 0.0088489 | 0.0088489 | 0.0 | 0.94 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 1.51 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.07 Other | | 0.1243 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 842864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842864 -388.90613 -388.90613 -99.134643 -83.309413 -36.497261 -177.59725 -388.90613 0 842900 -388.90649 -388.90649 -13.860271 8.4082503 -15.621093 -34.367969 -388.90649 0 843000 -388.90653 -388.90653 2.2148436 -0.0600464 1.9623041 4.7422732 -388.90653 0 843100 -388.90653 -388.90653 0.071213415 1.4023433 0.84801496 -2.0367181 -388.90653 0 843200 -388.90653 -388.90653 0.27726899 0.21853622 0.015554576 0.59771617 -388.90653 0 843300 -388.90653 -388.90653 -0.016574522 0.21644262 -0.27598733 0.0098211436 -388.90653 0 843400 -388.90653 -388.90653 -2.8897766e-05 0.001606115 -0.0018791083 0.0001863 -388.90653 0 843500 -388.90653 -388.90653 -5.8438385e-05 -4.9274862e-05 -5.4377733e-05 -7.1662561e-05 -388.90653 0 843600 -388.90653 -388.90653 1.9348348e-07 7.1670087e-07 8.4925301e-07 -9.8550344e-07 -388.90653 0 843667 -388.90653 -388.90653 -6.1503081e-08 -1.3386324e-07 -8.6681794e-08 3.603579e-08 -388.90653 0 Loop time of 1.16634 on 1 procs for 803 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906128615 -388.906531617 -388.906531617 Force two-norm initial, final = 0.250738 2.00505e-10 Force max component initial, final = 0.215423 1.62352e-10 Final line search alpha, max atom move = 1 1.62352e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92954 | 0.92954 | 0.92954 | 0.0 | 79.70 Neigh | 0.098998 | 0.098998 | 0.098998 | 0.0 | 8.49 Comm | 0.034316 | 0.034316 | 0.034316 | 0.0 | 2.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.1026 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 843667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843667 -388.92253 -388.92253 -157.1439 -106.42924 -60.286715 -304.71574 -388.92253 0 843700 -388.92354 -388.92354 -78.274965 -141.12905 -22.034793 -71.661052 -388.92354 0 843800 -388.92367 -388.92367 1.7995648 0.99625507 2.2625475 2.1398918 -388.92367 0 843900 -388.92367 -388.92367 0.71732796 0.43837739 0.51949634 1.1941101 -388.92367 0 844000 -388.92367 -388.92367 0.38509028 0.33686481 0.37683084 0.44157521 -388.92367 0 844100 -388.92367 -388.92367 0.09471425 0.15487602 0.088492053 0.04077468 -388.92367 0 844200 -388.92367 -388.92367 0.0027215152 0.0019000825 0.0060326631 0.00023180003 -388.92367 0 844300 -388.92367 -388.92367 8.254123e-07 6.558596e-06 -6.0349303e-06 1.9525712e-06 -388.92367 0 844400 -388.92367 -388.92367 -1.5871268e-08 1.1012854e-07 -1.3388888e-07 -2.3853463e-08 -388.92367 0 844429 -388.92367 -388.92367 1.0930258e-07 1.7858537e-07 1.2323263e-07 2.6089757e-08 -388.92367 0 Loop time of 0.795485 on 1 procs for 762 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922530056 -388.923669274 -388.923669274 Force two-norm initial, final = 0.41291 2.73025e-10 Force max component initial, final = 0.369548 2.16528e-10 Final line search alpha, max atom move = 1 2.16528e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66607 | 0.66607 | 0.66607 | 0.0 | 83.73 Neigh | 0.038692 | 0.038692 | 0.038692 | 0.0 | 4.86 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.42 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.07059 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 97 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 : 844429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844429 -388.95247 -388.95247 -188.93868 -71.211644 -82.487484 -413.11693 -388.95247 0 844500 -388.95443 -388.95443 -7.5725212 -6.590422 -8.2633828 -7.8637588 -388.95443 0 844600 -388.95448 -388.95448 1.408983 3.993475 -0.11469782 0.34817197 -388.95448 0 844700 -388.95448 -388.95448 0.69972348 -1.1160791 2.9019983 0.31325131 -388.95448 0 844800 -388.95448 -388.95448 0.15018146 0.55982765 -0.27568879 0.16640552 -388.95448 0 844900 -388.95448 -388.95448 0.014532584 -0.0043012335 0.034207711 0.013691275 -388.95448 0 845000 -388.95448 -388.95448 0.00022539567 -9.9632582e-05 0.00049123299 0.00028458661 -388.95448 0 845100 -388.95448 -388.95448 4.1129396e-05 0.00011946733 0.00010362914 -9.9708279e-05 -388.95448 0 845200 -388.95448 -388.95448 6.1749497e-06 7.8203786e-06 6.4975511e-06 4.2069196e-06 -388.95448 0 845300 -388.95448 -388.95448 1.9570533e-09 2.2784982e-09 2.3113595e-09 1.2813022e-09 -388.95448 0 845305 -388.95448 -388.95448 9.8640967e-10 -3.270806e-09 2.0698479e-09 4.1601872e-09 -388.95448 0 Loop time of 0.959188 on 1 procs for 876 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952465299 -388.954482798 -388.954482798 Force two-norm initial, final = 0.538727 1.1721e-11 Force max component initial, final = 0.500859 5.04333e-12 Final line search alpha, max atom move = 1 5.04333e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82608 | 0.82608 | 0.82608 | 0.0 | 86.12 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 3.12 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 3.94 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.06433 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 845305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845305 -388.99618 -388.99618 -195.25877 -4.9634011 -92.601521 -488.2114 -388.99618 0 845400 -388.99895 -388.99895 1.6092424 6.0268071 7.0234841 -8.222564 -388.99895 0 845500 -388.999 -388.999 -1.5721299 2.3837002 -5.2861162 -1.8139737 -388.999 0 845600 -388.999 -388.999 -0.63858239 1.4934405 -2.3013978 -1.1077899 -388.999 0 845700 -388.999 -388.999 -1.0659446 -3.0823585 1.2857785 -1.4012539 -388.999 0 845800 -388.999 -388.999 0.97921981 0.7031196 1.7152739 0.51926598 -388.999 0 845900 -388.999 -388.999 -0.043934299 -0.11088519 0.013301704 -0.034219408 -388.999 0 846000 -388.999 -388.999 -0.011952592 -0.040837968 0.0061936586 -0.0012134667 -388.999 0 846100 -388.999 -388.999 5.3099149e-05 0.0019732525 -0.0012187158 -0.00059523925 -388.999 0 846146 -388.999 -388.999 1.0495765e-05 9.4414496e-06 6.1868785e-06 1.5858968e-05 -388.999 0 Loop time of 1.2739 on 1 procs for 841 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99617753 -388.999003337 -388.999003337 Force two-norm initial, final = 0.62913 3.39819e-08 Force max component initial, final = 0.591681 1.92187e-08 Final line search alpha, max atom move = 1 1.92187e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9745 | 0.9745 | 0.9745 | 0.0 | 76.50 Neigh | 0.062519 | 0.062519 | 0.062519 | 0.0 | 4.91 Comm | 0.071273 | 0.071273 | 0.071273 | 0.0 | 5.59 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.07 Other | | 0.1645 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 138 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 : 846146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846146 -389.05197 -389.05197 -191.11355 61.191867 -84.049885 -550.48262 -389.05197 0 846200 -389.05536 -389.05536 -9.0059624 -27.334481 12.302415 -11.985821 -389.05536 0 846300 -389.05558 -389.05558 -4.537455 -7.5981502 -1.1712965 -4.8429183 -389.05558 0 846400 -389.05559 -389.05559 -0.2320346 0.018396617 0.27166947 -0.98616989 -389.05559 0 846500 -389.0556 -389.0556 0.022205067 0.076976674 -0.067078238 0.056716764 -389.0556 0 846593 -389.0556 -389.0556 -0.00079596163 -0.0032117095 -0.0016647689 0.0024885936 -389.0556 0 Loop time of 0.807608 on 1 procs for 447 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051965877 -389.055595381 -389.055595381 Force two-norm initial, final = 0.711204 1.01874e-05 Force max component initial, final = 0.666888 3.88911e-06 Final line search alpha, max atom move = 1 3.88911e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59014 | 0.59014 | 0.59014 | 0.0 | 73.07 Neigh | 0.092136 | 0.092136 | 0.092136 | 0.0 | 11.41 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 1.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.06 Other | | 0.111 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 846593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846593 -389.11694 -389.11694 -180.06442 134.08963 -47.607058 -626.67584 -389.11694 0 846600 -389.11999 -389.11999 52.653971 85.47333 -20.423009 92.911592 -389.11999 0 846700 -389.1215 -389.1215 -1.8050812 16.969297 -8.0252175 -14.359323 -389.1215 0 846800 -389.12151 -389.12151 -0.16472372 -1.0881222 -1.4348639 2.028815 -389.12151 0 846900 -389.12151 -389.12151 0.1920148 -0.2895642 1.9102271 -1.0446185 -389.12151 0 847000 -389.12151 -389.12151 0.25595832 0.13888634 0.57286827 0.056120349 -389.12151 0 847100 -389.12151 -389.12151 0.073634218 0.18190303 -0.079331518 0.11833115 -389.12151 0 847200 -389.12151 -389.12151 0.088766623 0.16376553 0.020200919 0.082333414 -389.12151 0 847300 -389.12151 -389.12151 -0.17114909 0.22024404 -0.46592458 -0.26776672 -389.12151 0 847400 -389.12151 -389.12151 -0.00046543255 -0.00051524313 -0.00023114116 -0.00064991335 -389.12151 0 847500 -389.12151 -389.12151 -2.5712219e-05 -5.8400777e-05 3.6465472e-06 -2.2382428e-05 -389.12151 0 847581 -389.12151 -389.12151 -8.9526204e-08 -4.4289358e-08 -5.7715842e-08 -1.6657341e-07 -389.12151 0 Loop time of 1.17597 on 1 procs for 988 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116938723 -389.121512366 -389.121512366 Force two-norm initial, final = 0.814105 2.41808e-10 Force max component initial, final = 0.7589 2.01723e-10 Final line search alpha, max atom move = 1 2.01723e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98559 | 0.98559 | 0.98559 | 0.0 | 83.81 Neigh | 0.050245 | 0.050245 | 0.050245 | 0.0 | 4.27 Comm | 0.024125 | 0.024125 | 0.024125 | 0.0 | 2.05 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.1147 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 106 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 : 847581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847581 -389.1881 -389.1881 -198.01955 170.12671 -1.940897 -762.24446 -389.1881 0 847600 -389.19318 -389.19318 -34.552207 -7.8823043 -69.079047 -26.69527 -389.19318 0 847700 -389.19427 -389.19427 -14.652607 -13.27932 -67.43779 36.759289 -389.19427 0 847800 -389.19431 -389.19431 0.74747665 1.5013651 1.0918482 -0.3507833 -389.19431 0 847900 -389.19431 -389.19431 1.0688662 1.26244 0.6330323 1.3111265 -389.19431 0 848000 -389.19432 -389.19432 0.70102185 0.59965291 1.7038086 -0.20039594 -389.19432 0 848100 -389.19432 -389.19432 0.020453965 0.024432076 0.024976046 0.011953773 -389.19432 0 848200 -389.19432 -389.19432 0.00018280444 0.00050037562 0.0007802079 -0.00073217019 -389.19432 0 848300 -389.19432 -389.19432 1.9842648e-07 -3.8041215e-05 -2.269802e-05 6.1334514e-05 -389.19432 0 848400 -389.19432 -389.19432 2.4547552e-08 1.7947415e-08 3.6670573e-08 1.9024669e-08 -389.19432 0 848468 -389.19432 -389.19432 1.1717705e-10 -1.0388132e-10 1.0631022e-09 -6.0768975e-10 -389.19432 0 Loop time of 1.1095 on 1 procs for 887 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188095653 -389.194315287 -389.194315287 Force two-norm initial, final = 0.982529 4.25184e-12 Force max component initial, final = 0.922722 1.28646e-12 Final line search alpha, max atom move = 1 1.28646e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82332 | 0.82332 | 0.82332 | 0.0 | 74.21 Neigh | 0.097062 | 0.097062 | 0.097062 | 0.0 | 8.75 Comm | 0.054145 | 0.054145 | 0.054145 | 0.0 | 4.88 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.08 Other | | 0.1339 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 126 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 : 848468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848468 -389.26607 -389.26607 -286.74487 101.37538 10.541601 -972.15158 -389.26607 0 848500 -389.27425 -389.27425 -134.87706 -243.45348 -144.33725 -16.840451 -389.27425 0 848600 -389.27527 -389.27527 -11.437036 4.1989559 -45.203109 6.6930434 -389.27527 0 848700 -389.27541 -389.27541 -4.3730526 -3.1538062 -4.2252572 -5.7400945 -389.27541 0 848800 -389.27541 -389.27541 -2.1919157 -1.2923845 -0.76867067 -4.5146919 -389.27541 0 848900 -389.27541 -389.27541 -0.0039395778 -0.013447203 0.067494236 -0.065865767 -389.27541 0 849000 -389.27541 -389.27541 0.079370414 0.35736584 -0.35974854 0.24049394 -389.27541 0 849100 -389.27541 -389.27541 0.004237939 0.0023128183 0.014864486 -0.0044634878 -389.27541 0 849200 -389.27541 -389.27541 0.00042131275 0.000241603 0.00067998783 0.00034234742 -389.27541 0 849300 -389.27541 -389.27541 2.7255179e-06 3.1372126e-06 3.1295179e-06 1.9098231e-06 -389.27541 0 849383 -389.27541 -389.27541 3.1738032e-09 -1.7396918e-10 1.0509626e-08 -8.1424711e-10 -389.27541 0 Loop time of 1.07444 on 1 procs for 915 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266069935 -389.275409718 -389.275409718 Force two-norm initial, final = 1.2224 1.96741e-11 Force max component initial, final = 1.1763 1.27096e-11 Final line search alpha, max atom move = 1 1.27096e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88762 | 0.88762 | 0.88762 | 0.0 | 82.61 Neigh | 0.076321 | 0.076321 | 0.076321 | 0.0 | 7.10 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 3.81 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.10 Other | | 0.06833 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 166 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 : 849383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849383 -389.35769 -389.35769 -424.58609 -60.512934 -26.951775 -1186.2936 -389.35769 0 849400 -389.36809 -389.36809 -166.99821 -61.84616 -163.1593 -275.98918 -389.36809 0 849500 -389.37093 -389.37093 -59.139364 -18.067494 -134.30657 -25.044033 -389.37093 0 849600 -389.37101 -389.37101 2.3741796 3.2230926 -2.3059576 6.2054038 -389.37101 0 849700 -389.37101 -389.37101 0.15316423 -2.2371314 2.3995598 0.29706422 -389.37101 0 849800 -389.37101 -389.37101 -0.015393314 0.0036706947 0.0062494841 -0.05610012 -389.37101 0 849900 -389.37101 -389.37101 -0.044912925 -0.050008289 -0.09044373 0.0057132447 -389.37101 0 849962 -389.37101 -389.37101 0.005345726 0.01422022 0.00088167244 0.00093528518 -389.37101 0 Loop time of 0.931098 on 1 procs for 579 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357691432 -389.371014386 -389.371014386 Force two-norm initial, final = 1.48177 1.74693e-05 Force max component initial, final = 1.43452 1.71804e-05 Final line search alpha, max atom move = 1 1.71804e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74377 | 0.74377 | 0.74377 | 0.0 | 79.88 Neigh | 0.054334 | 0.054334 | 0.054334 | 0.0 | 5.84 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 1.86 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.07 Other | | 0.1149 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 145 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 : 849962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849962 -389.46922 -389.46922 -504.39313 -174.81328 -49.511501 -1288.8546 -389.46922 0 850000 -389.48293 -389.48293 -36.277392 -60.596743 42.405002 -90.640434 -389.48293 0 850100 -389.48447 -389.48447 31.825266 -1.7336992 63.10262 34.106878 -389.48447 0 850200 -389.48449 -389.48449 -1.1366384 -0.21539824 -1.3128718 -1.8816452 -389.48449 0 850300 -389.4845 -389.4845 -0.12465339 -0.082852336 -0.15300333 -0.1381045 -389.4845 0 850400 -389.4845 -389.4845 -0.027541673 -0.18527148 0.012619006 0.090027454 -389.4845 0 850500 -389.4845 -389.4845 -0.0012741997 -0.0061998532 0.0020702928 0.00030696123 -389.4845 0 850600 -389.4845 -389.4845 -8.5717963e-05 -0.00015067754 -2.8033136e-05 -7.8443211e-05 -389.4845 0 850700 -389.4845 -389.4845 -6.250358e-08 -1.7584072e-08 -6.3886769e-08 -1.060399e-07 -389.4845 0 850734 -389.4845 -389.4845 -2.654607e-08 -2.8239596e-08 -2.2797704e-08 -2.860091e-08 -389.4845 0 Loop time of 0.788276 on 1 procs for 772 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469221347 -389.48449503 -389.48449503 Force two-norm initial, final = 1.62343 2.18956e-10 Force max component initial, final = 1.55725 5.58887e-11 Final line search alpha, max atom move = 1 5.58887e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62206 | 0.62206 | 0.62206 | 0.0 | 78.91 Neigh | 0.063545 | 0.063545 | 0.063545 | 0.0 | 8.06 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.79 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07969 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 124 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 : 850734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850734 -389.59493 -389.59493 -488.5587 -195.10618 -10.537744 -1260.0322 -389.59493 0 850800 -389.6087 -389.6087 23.292806 -6.5267414 68.443438 7.9617218 -389.6087 0 850900 -389.60921 -389.60921 1.9523163 -5.9167512 19.175818 -7.4021182 -389.60921 0 851000 -389.60922 -389.60922 0.83310399 1.1856516 -1.6280075 2.941668 -389.60922 0 851100 -389.60922 -389.60922 -3.4485687 -6.4535823 -1.4361504 -2.4559733 -389.60922 0 851200 -389.60922 -389.60922 0.1720211 0.87716259 -0.15933272 -0.20176657 -389.60922 0 851300 -389.60922 -389.60922 0.024111153 0.018884044 0.026424211 0.027025204 -389.60922 0 851400 -389.60922 -389.60922 -8.2386689e-05 0.00016050849 -0.00042201093 1.4342375e-05 -389.60922 0 851500 -389.60922 -389.60922 -1.023702e-08 7.8877065e-07 -1.0139169e-06 1.9443517e-07 -389.60922 0 851600 -389.60922 -389.60922 1.1422219e-07 1.8321483e-07 5.0205895e-08 1.0924585e-07 -389.60922 0 851628 -389.60922 -389.60922 -1.3046904e-09 -1.6112239e-09 -8.8876189e-10 -1.4140853e-09 -389.60922 0 Loop time of 0.979213 on 1 procs for 894 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594928904 -389.609224902 -389.609224902 Force two-norm initial, final = 1.59278 4.65898e-12 Force max component initial, final = 1.52109 1.94347e-12 Final line search alpha, max atom move = 1 1.94347e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71339 | 0.71339 | 0.71339 | 0.0 | 72.85 Neigh | 0.13709 | 0.13709 | 0.13709 | 0.0 | 14.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 3.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.10 Other | | 0.08949 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 135 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 : 851628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851628 -389.72009 -389.72009 -425.12484 -201.73704 63.412031 -1137.0495 -389.72009 0 851700 -389.73114 -389.73114 39.352808 51.82245 65.013312 1.2226617 -389.73114 0 851800 -389.73146 -389.73146 -2.2406575 -4.1932515 1.3495478 -3.8782688 -389.73146 0 851900 -389.73146 -389.73146 0.55699841 -0.49411205 3.0080569 -0.84294959 -389.73146 0 852000 -389.73147 -389.73147 0.12480152 0.47352366 0.059489571 -0.15860865 -389.73147 0 852100 -389.73147 -389.73147 0.11331255 -0.066095705 0.30405525 0.10197812 -389.73147 0 852200 -389.73147 -389.73147 0.085402909 0.014651869 0.13062635 0.11093051 -389.73147 0 852300 -389.73147 -389.73147 0.1169528 -0.075696503 0.22486998 0.20168492 -389.73147 0 852400 -389.73147 -389.73147 -0.0034056557 -0.0035777675 -0.034541677 0.027902477 -389.73147 0 852500 -389.73147 -389.73147 -0.00020026312 -0.00089576766 -0.00029042896 0.00058540727 -389.73147 0 852600 -389.73147 -389.73147 -9.7070506e-05 -0.0004802304 -0.00015557294 0.00034459182 -389.73147 0 852700 -389.73147 -389.73147 -1.286435e-05 0.00018725983 -0.00016165795 -6.4194927e-05 -389.73147 0 852800 -389.73147 -389.73147 -2.8289138e-07 -7.090564e-07 -6.2099728e-07 4.8137953e-07 -389.73147 0 852887 -389.73147 -389.73147 2.3305224e-10 -3.5247862e-10 -6.7490279e-10 1.7265381e-09 -389.73147 0 Loop time of 1.41583 on 1 procs for 1259 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.72009431 -389.731465652 -389.731465652 Force two-norm initial, final = 1.44593 5.0189e-12 Force max component initial, final = 1.37157 2.08277e-12 Final line search alpha, max atom move = 1 2.08277e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 79.82 Neigh | 0.099037 | 0.099037 | 0.099037 | 0.0 | 7.00 Comm | 0.047865 | 0.047865 | 0.047865 | 0.0 | 3.38 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.09 Other | | 0.1373 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 143 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 : 852887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852887 -389.82805 -389.82805 -330.65369 -233.87584 153.87913 -911.96436 -389.82805 0 852900 -389.83378 -389.83378 -146.60437 -66.216169 -130.85981 -242.73713 -389.83378 0 853000 -389.83511 -389.83511 -6.4196216 -42.703924 5.4945005 17.950559 -389.83511 0 853100 -389.83519 -389.83519 -4.2526739 -0.7464709 -7.4429275 -4.5686233 -389.83519 0 853200 -389.83519 -389.83519 -1.2621724 -0.18012072 -2.6715542 -0.93484228 -389.83519 0 853300 -389.83519 -389.83519 0.0051815655 -0.09252984 0.075607586 0.032466951 -389.83519 0 853400 -389.83519 -389.83519 0.004154404 0.0043170992 0.0029275799 0.0052185329 -389.83519 0 853500 -389.83519 -389.83519 2.2230526e-05 0.00021250412 7.5808274e-05 -0.00022162082 -389.83519 0 853600 -389.83519 -389.83519 9.0323609e-07 1.5469023e-06 1.6528953e-06 -4.9008933e-07 -389.83519 0 853700 -389.83519 -389.83519 2.204261e-08 9.7037618e-08 -4.0444767e-08 9.5349786e-09 -389.83519 0 853756 -389.83519 -389.83519 3.4285446e-08 7.0036032e-08 3.2110346e-08 7.0995965e-10 -389.83519 0 Loop time of 0.708934 on 1 procs for 869 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 = -389.828047406 -389.83519077 -389.83519077 Force two-norm initial, final = 1.19193 9.40598e-11 Force max component initial, final = 1.0994 8.43981e-11 Final line search alpha, max atom move = 1 8.43981e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57098 | 0.57098 | 0.57098 | 0.0 | 80.54 Neigh | 0.053253 | 0.053253 | 0.053253 | 0.0 | 7.51 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 3.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.06111 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 146 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 : 853756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853756 -389.9036 -389.9036 -216.84171 -286.52781 244.29174 -608.28906 -389.9036 0 853800 -389.90646 -389.90646 -6.0564678 -36.970536 24.565115 -5.7639824 -389.90646 0 853900 -389.90673 -389.90673 1.2887228 1.9535296 3.6552208 -1.7425819 -389.90673 0 854000 -389.90675 -389.90675 0.56216072 2.1887375 -1.4636913 0.96143588 -389.90675 0 854100 -389.90675 -389.90675 -0.044586095 1.2712916 -0.33941936 -1.0656305 -389.90675 0 854200 -389.90675 -389.90675 0.13802527 0.18997678 0.056443869 0.16765515 -389.90675 0 854300 -389.90675 -389.90675 -0.00093369557 -0.00088462771 -0.0010756966 -0.00084076238 -389.90675 0 854400 -389.90675 -389.90675 0.00012766556 0.00024494576 -4.3760632e-05 0.00018181156 -389.90675 0 854500 -389.90675 -389.90675 2.2854586e-08 -3.0547489e-06 6.4996555e-07 2.4733471e-06 -389.90675 0 854600 -389.90675 -389.90675 -6.2811198e-09 -6.9337775e-09 1.0377324e-09 -1.2947314e-08 -389.90675 0 854635 -389.90675 -389.90675 -1.481369e-09 -5.1937692e-09 -1.602866e-09 2.3525282e-09 -389.90675 0 Loop time of 0.676652 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 = -389.903602919 -389.906746439 -389.906746439 Force two-norm initial, final = 0.888164 9.04556e-12 Force max component initial, final = 0.733005 6.25793e-12 Final line search alpha, max atom move = 1 6.25793e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5491 | 0.5491 | 0.5491 | 0.0 | 81.15 Neigh | 0.044668 | 0.044668 | 0.044668 | 0.0 | 6.60 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06051 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854635 -389.93865 -389.93865 -98.875045 -335.99356 315.98539 -276.61697 -389.93865 0 854700 -389.93934 -389.93934 -5.601363 -7.4240549 0.14942857 -9.5294627 -389.93934 0 854800 -389.93936 -389.93936 0.52564211 0.29533413 0.27578329 1.0058089 -389.93936 0 854900 -389.93936 -389.93936 0.20403689 0.55970605 -0.46084088 0.51324552 -389.93936 0 855000 -389.93936 -389.93936 -0.0014892422 0.0031011506 0.0027340562 -0.010302933 -389.93936 0 855044 -389.93936 -389.93936 0.0070751744 0.01135541 0.0052134279 0.0046566851 -389.93936 0 Loop time of 0.350233 on 1 procs for 409 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 = -389.938650194 -389.939360463 -389.939360463 Force two-norm initial, final = 0.655235 1.86583e-05 Force max component initial, final = 0.404784 1.36819e-05 Final line search alpha, max atom move = 1 1.36819e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28151 | 0.28151 | 0.28151 | 0.0 | 80.38 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 7.08 Comm | 0.011308 | 0.011308 | 0.011308 | 0.0 | 3.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12 Other | | 0.03212 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 855044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855044 -389.9347 -389.9347 15.140491 -353.26433 357.4953 41.190501 -389.9347 0 855100 -389.93482 -389.93482 -0.87319125 -0.27272596 -2.0378072 -0.30904059 -389.93482 0 855200 -389.93482 -389.93482 -0.16084502 0.042028679 0.16554491 -0.69010865 -389.93482 0 855300 -389.93482 -389.93482 -0.029393034 -0.13973712 0.12923559 -0.077677573 -389.93482 0 855400 -389.93482 -389.93482 0.007130808 -0.00063388102 0.021833158 0.00019314678 -389.93482 0 855500 -389.93482 -389.93482 3.7018282e-05 -5.053511e-05 9.3854601e-05 6.7735356e-05 -389.93482 0 855600 -389.93482 -389.93482 2.2357092e-07 1.663006e-06 1.5515406e-06 -2.5438339e-06 -389.93482 0 855634 -389.93482 -389.93482 -9.2003687e-09 4.7238131e-08 -1.0968964e-07 3.4850401e-08 -389.93482 0 Loop time of 0.419561 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 = -389.934696351 -389.934821582 -389.934821582 Force two-norm initial, final = 0.607625 1.74527e-10 Force max component initial, final = 0.430644 1.32101e-10 Final line search alpha, max atom move = 1 1.32101e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36319 | 0.36319 | 0.36319 | 0.0 | 86.56 Neigh | 0.0037484 | 0.0037484 | 0.0037484 | 0.0 | 0.89 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 2.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.12 Other | | 0.03969 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 855634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855634 -389.90117 -389.90117 119.54532 -320.01642 366.89471 311.75767 -389.90117 0 855700 -389.90195 -389.90195 2.2998335 3.4631915 0.23618915 3.2001198 -389.90195 0 855800 -389.90196 -389.90196 -0.52141613 -3.7492395 2.2752442 -0.090252999 -389.90196 0 855900 -389.90196 -389.90196 -1.8710676 -0.45383566 -1.7564534 -3.4029137 -389.90196 0 856000 -389.90196 -389.90196 -0.25940687 -0.34820828 -0.20777471 -0.22223761 -389.90196 0 856100 -389.90196 -389.90196 -0.01130703 0.027391632 0.046506395 -0.10781912 -389.90196 0 856200 -389.90196 -389.90196 -0.0022852174 -0.0088021001 0.012083123 -0.010136675 -389.90196 0 856300 -389.90196 -389.90196 -0.00010217624 -0.00095738624 0.00074582806 -9.4970545e-05 -389.90196 0 856348 -389.90196 -389.90196 0.00055669165 0.00057519197 0.00055720309 0.00053767988 -389.90196 0 Loop time of 0.910751 on 1 procs for 714 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.901167214 -389.901961877 -389.901961877 Force two-norm initial, final = 0.70406 1.18396e-06 Force max component initial, final = 0.441973 6.93155e-07 Final line search alpha, max atom move = 1 6.93155e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 85.17 Neigh | 0.041165 | 0.041165 | 0.041165 | 0.0 | 4.52 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 2.10 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.07388 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 856348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856348 -389.85135 -389.85135 204.74685 -237.98264 349.72118 502.502 -389.85135 0 856400 -389.85307 -389.85307 0.59799778 23.887529 0.64535405 -22.738889 -389.85307 0 856500 -389.85314 -389.85314 2.2748177 3.484573 1.6714687 1.6684115 -389.85314 0 856600 -389.85314 -389.85314 -1.0279443 -1.1921294 -0.38914603 -1.5025576 -389.85314 0 856700 -389.85314 -389.85314 0.19253175 -1.0690358 0.40022689 1.2464041 -389.85314 0 856800 -389.85314 -389.85314 0.057306446 0.3417209 -0.035646159 -0.1341554 -389.85314 0 856900 -389.85314 -389.85314 -0.012097251 -0.011535639 -0.017433831 -0.0073222833 -389.85314 0 856933 -389.85314 -389.85314 -0.017187004 -0.022542197 -0.010806971 -0.018211844 -389.85314 0 Loop time of 0.568712 on 1 procs for 585 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.851348695 -389.853143162 -389.853143162 Force two-norm initial, final = 0.807415 3.86576e-05 Force max component initial, final = 0.605405 2.71694e-05 Final line search alpha, max atom move = 1 2.71694e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45309 | 0.45309 | 0.45309 | 0.0 | 79.67 Neigh | 0.03392 | 0.03392 | 0.03392 | 0.0 | 5.96 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 3.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.11 Other | | 0.06367 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 856933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856933 -389.79818 -389.79818 261.40451 -122.15411 315.08748 591.28018 -389.79818 0 857000 -389.80052 -389.80052 -25.492622 -19.775541 -43.01069 -13.691636 -389.80052 0 857100 -389.80056 -389.80056 0.63577655 0.8317352 0.52734925 0.54824521 -389.80056 0 857200 -389.80056 -389.80056 -0.14028806 -0.4699896 -0.0037239521 0.052849383 -389.80056 0 857300 -389.80056 -389.80056 0.18494253 0.15420937 0.22477715 0.17584106 -389.80056 0 857400 -389.80056 -389.80056 -0.0032110386 -0.0047963765 -0.0012191288 -0.0036176105 -389.80056 0 857500 -389.80056 -389.80056 -1.5869364e-06 -1.4923822e-05 -2.0690072e-05 3.0853085e-05 -389.80056 0 857600 -389.80056 -389.80056 -1.1139103e-08 -2.5839482e-08 3.4088733e-09 -1.0986699e-08 -389.80056 0 857669 -389.80056 -389.80056 1.4278951e-08 2.497274e-08 -2.0966974e-09 1.996081e-08 -389.80056 0 Loop time of 0.837176 on 1 procs for 736 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.798181106 -389.800560447 -389.800560447 Force two-norm initial, final = 0.840955 4.0346e-11 Force max component initial, final = 0.71252 3.01049e-11 Final line search alpha, max atom move = 1 3.01049e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66442 | 0.66442 | 0.66442 | 0.0 | 79.36 Neigh | 0.081976 | 0.081976 | 0.081976 | 0.0 | 9.79 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 2.54 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.06853 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 857669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857669 -389.75167 -389.75167 291.82501 13.604181 271.2231 590.64774 -389.75167 0 857700 -389.7538 -389.7538 11.944309 17.016902 -1.1005038 19.916529 -389.7538 0 857800 -389.75403 -389.75403 -2.0497167 10.975548 -7.9470717 -9.1776267 -389.75403 0 857900 -389.75403 -389.75403 -0.91771593 -2.4548016 -0.030760661 -0.26758554 -389.75403 0 858000 -389.75403 -389.75403 -0.086009738 0.37040405 -0.59502415 -0.033409111 -389.75403 0 858100 -389.75403 -389.75403 -0.0042278196 -0.012778001 -0.013083624 0.013178165 -389.75403 0 858200 -389.75403 -389.75403 -0.00087987443 -0.0023145058 -0.0020930385 0.001767921 -389.75403 0 858296 -389.75403 -389.75403 -1.7894532e-06 -1.1093373e-05 1.0750033e-05 -5.0250195e-06 -389.75403 0 Loop time of 0.606319 on 1 procs for 627 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.751668447 -389.754029537 -389.754029537 Force two-norm initial, final = 0.804063 2.19892e-08 Force max component initial, final = 0.711965 1.33763e-08 Final line search alpha, max atom move = 1 1.33763e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49345 | 0.49345 | 0.49345 | 0.0 | 81.38 Neigh | 0.031883 | 0.031883 | 0.031883 | 0.0 | 5.26 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 3.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.12 Other | | 0.06063 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 858296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858296 -389.71855 -389.71855 294.98752 130.11346 219.55836 535.29075 -389.71855 0 858300 -389.71912 -389.71912 -224.118 -554.30877 -539.71401 421.66878 -389.71912 0 858400 -389.72046 -389.72046 -3.0692161 -1.4272116 6.1955014 -13.975938 -389.72046 0 858500 -389.72046 -389.72046 -0.24097702 -1.0533068 0.35786231 -0.02748656 -389.72046 0 858600 -389.72046 -389.72046 -0.58952055 0.61505748 -1.7732977 -0.61032141 -389.72046 0 858700 -389.72047 -389.72047 0.049646033 0.87853069 -0.40631332 -0.32327926 -389.72047 0 858788 -389.72047 -389.72047 0.068832927 0.014252204 0.019820305 0.17242627 -389.72047 0 Loop time of 0.455631 on 1 procs for 492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.718553007 -389.720465216 -389.720465216 Force two-norm initial, final = 0.73212 0.000211678 Force max component initial, final = 0.645454 0.000207929 Final line search alpha, max atom move = 1 0.000207929 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36976 | 0.36976 | 0.36976 | 0.0 | 81.15 Neigh | 0.026675 | 0.026675 | 0.026675 | 0.0 | 5.85 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 3.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.04391 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 858788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858788 -389.7006 -389.7006 241.51515 141.44292 156.47062 426.63193 -389.7006 0 858800 -389.70143 -389.70143 1.9248473 3.0861769 -32.734054 35.422419 -389.70143 0 858900 -389.70172 -389.70172 9.203478 14.132251 6.6426533 6.8355292 -389.70172 0 859000 -389.70173 -389.70173 -0.079211205 -0.11632015 -0.37100471 0.24969124 -389.70173 0 859100 -389.70173 -389.70173 0.092707557 0.097341211 -0.011770299 0.19255176 -389.70173 0 859200 -389.70173 -389.70173 0.0060956393 -0.016426606 -0.021698543 0.056412067 -389.70173 0 859300 -389.70173 -389.70173 -0.00019609411 -0.00022487626 -0.00017598128 -0.00018742479 -389.70173 0 859400 -389.70173 -389.70173 -1.9096835e-07 -2.9398032e-07 3.3959058e-07 -6.1851533e-07 -389.70173 0 859500 -389.70173 -389.70173 -4.487407e-09 3.1114996e-09 -9.9762946e-09 -6.5974259e-09 -389.70173 0 859503 -389.70173 -389.70173 1.3120345e-09 -1.4192704e-08 4.6458888e-09 1.3482919e-08 -389.70173 0 Loop time of 0.653762 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.700598745 -389.701734328 -389.701734328 Force two-norm initial, final = 0.58547 4.17647e-11 Force max component initial, final = 0.514611 1.71229e-11 Final line search alpha, max atom move = 1 1.71229e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53236 | 0.53236 | 0.53236 | 0.0 | 81.43 Neigh | 0.036537 | 0.036537 | 0.036537 | 0.0 | 5.59 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.13 Other | | 0.06295 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 859503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859503 -389.69209 -389.69209 143.08773 53.076457 88.06265 288.12408 -389.69209 0 859600 -389.69251 -389.69251 0.8988234 2.1686801 -0.68823906 1.2160292 -389.69251 0 859700 -389.69252 -389.69252 -0.24263282 -0.93786119 0.53451028 -0.32454756 -389.69252 0 859800 -389.69252 -389.69252 0.55150515 0.60300991 0.2204369 0.83106863 -389.69252 0 859900 -389.69252 -389.69252 -0.14582174 -0.21460686 -0.32399715 0.10113879 -389.69252 0 860000 -389.69252 -389.69252 0.0085087825 0.014402202 0.0053042212 0.0058199247 -389.69252 0 860100 -389.69252 -389.69252 0.00052975085 0.0003290106 0.00039001481 0.00087022712 -389.69252 0 860200 -389.69252 -389.69252 7.0691142e-06 2.1363641e-05 -4.079082e-06 3.9227832e-06 -389.69252 0 860300 -389.69252 -389.69252 4.0788664e-09 3.6357163e-09 1.1512404e-08 -2.9115217e-09 -389.69252 0 860372 -389.69252 -389.69252 3.0633806e-08 4.6359115e-08 3.21222e-08 1.3420102e-08 -389.69252 0 Loop time of 0.798278 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 = -389.692085529 -389.692516419 -389.692516419 Force two-norm initial, final = 0.374455 7.01571e-11 Force max component initial, final = 0.347638 5.5943e-11 Final line search alpha, max atom move = 1 5.5943e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67278 | 0.67278 | 0.67278 | 0.0 | 84.28 Neigh | 0.018853 | 0.018853 | 0.018853 | 0.0 | 2.36 Comm | 0.024508 | 0.024508 | 0.024508 | 0.0 | 3.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.13 Other | | 0.08093 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 860372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860372 -389.68584 -389.68584 70.390372 9.8246819 30.246372 171.10006 -389.68584 0 860400 -389.68593 -389.68593 -29.345682 -29.085971 -31.056291 -27.894783 -389.68593 0 860500 -389.68594 -389.68594 4.5132317 2.6366266 4.7179996 6.185069 -389.68594 0 860600 -389.68594 -389.68594 0.15887899 0.22711439 -0.15169539 0.40121796 -389.68594 0 860700 -389.68594 -389.68594 0.16011575 0.58755274 -0.11346223 0.006256746 -389.68594 0 860800 -389.68594 -389.68594 -0.00029429581 0.0041859555 -0.0051517473 8.2904415e-05 -389.68594 0 860900 -389.68594 -389.68594 4.6134742e-06 -0.00057981326 0.00073621113 -0.00014255744 -389.68594 0 861000 -389.68594 -389.68594 1.7889822e-06 -8.9170091e-06 9.2590766e-06 5.0248792e-06 -389.68594 0 861098 -389.68594 -389.68594 -2.3940224e-08 -2.2526675e-08 -2.6919818e-08 -2.2374179e-08 -389.68594 0 Loop time of 0.671792 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 = -389.685836362 -389.685942453 -389.685942453 Force two-norm initial, final = 0.211146 9.92444e-11 Force max component initial, final = 0.206477 3.24889e-11 Final line search alpha, max atom move = 1 3.24889e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56443 | 0.56443 | 0.56443 | 0.0 | 84.02 Neigh | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.52 Comm | 0.02061 | 0.02061 | 0.02061 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.13 Other | | 0.06877 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 861098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861098 -389.6816 -389.6816 13.111384 -10.613548 -21.802113 71.749812 -389.6816 0 861100 -389.68161 -389.68161 18.971638 25.633417 30.679473 0.60202569 -389.68161 0 861200 -389.68165 -389.68165 -0.023556533 -0.045433519 0.026880325 -0.052116404 -389.68165 0 861300 -389.68165 -389.68165 -0.0098273223 -0.026782563 0.016716737 -0.01941614 -389.68165 0 861305 -389.68165 -389.68165 0.052082857 0.022715744 0.055701382 0.077831446 -389.68165 0 Loop time of 0.189676 on 1 procs for 207 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.681604068 -389.681647396 -389.681647396 Force two-norm initial, final = 0.0962866 0.000118943 Force max component initial, final = 0.0865923 9.39295e-05 Final line search alpha, max atom move = 1 9.39295e-05 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15892 | 0.15892 | 0.15892 | 0.0 | 83.78 Neigh | 0.005687 | 0.005687 | 0.005687 | 0.0 | 3.00 Comm | 0.0057817 | 0.0057817 | 0.0057817 | 0.0 | 3.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.14 Other | | 0.01895 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 861305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861305 -389.68541 -389.68541 -51.842081 -72.174782 -75.641772 -7.709688 -389.68541 0 861400 -389.68563 -389.68563 -1.5564464 -1.3096232 -1.0095486 -2.3501673 -389.68563 0 861500 -389.68563 -389.68563 -0.40628233 -0.15563666 -0.72895516 -0.33425516 -389.68563 0 861600 -389.68563 -389.68563 0.027049986 -0.28761646 0.18740414 0.18136227 -389.68563 0 861700 -389.68563 -389.68563 0.00033449867 0.0010056834 0.0071018386 -0.0071040261 -389.68563 0 861800 -389.68563 -389.68563 -0.0039897583 -0.0035853276 -0.0057578747 -0.0026260727 -389.68563 0 861900 -389.68563 -389.68563 -1.5660934e-05 -5.8150108e-05 -2.9764494e-06 1.4143754e-05 -389.68563 0 862000 -389.68563 -389.68563 1.6379662e-07 1.5875572e-07 -1.9979587e-08 3.5261371e-07 -389.68563 0 862079 -389.68563 -389.68563 8.2687496e-09 -8.2956542e-08 5.8075951e-08 4.968684e-08 -389.68563 0 Loop time of 0.691634 on 1 procs for 774 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 = -389.685405082 -389.685627538 -389.685627538 Force two-norm initial, final = 0.144859 1.53707e-10 Force max component initial, final = 0.0912908 1.00117e-10 Final line search alpha, max atom move = 1 1.00117e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57592 | 0.57592 | 0.57592 | 0.0 | 83.27 Neigh | 0.0083458 | 0.0083458 | 0.0083458 | 0.0 | 1.21 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 2.95 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.08598 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 862079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862079 -389.70194 -389.70194 -74.95484 -73.953483 -121.05427 -29.85677 -389.70194 0 862100 -389.70241 -389.70241 -40.087532 -52.961161 -38.045033 -29.256402 -389.70241 0 862200 -389.70242 -389.70242 1.0536776 0.69132162 3.0577402 -0.58802896 -389.70242 0 862300 -389.70242 -389.70242 0.33648527 -0.21320282 0.62298398 0.59967465 -389.70242 0 862400 -389.70242 -389.70242 0.29925975 -0.16761528 0.41540009 0.64999445 -389.70242 0 862500 -389.70242 -389.70242 -0.12716208 -0.13995702 -0.15405726 -0.087471967 -389.70242 0 862556 -389.70242 -389.70242 0.00056581164 0.00069743244 0.00073382418 0.00026617829 -389.70242 0 Loop time of 0.424771 on 1 procs for 477 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 = -389.70193605 -389.702419454 -389.702419454 Force two-norm initial, final = 0.202371 1.63087e-06 Force max component initial, final = 0.146088 8.85506e-07 Final line search alpha, max atom move = 1 8.85506e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36024 | 0.36024 | 0.36024 | 0.0 | 84.81 Neigh | 0.0067041 | 0.0067041 | 0.0067041 | 0.0 | 1.58 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.13 Other | | 0.04413 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 862556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862556 -389.7293 -389.7293 -35.470031 33.098965 -150.66125 11.152192 -389.7293 0 862600 -389.72987 -389.72987 -4.0148216 -3.2169306 -2.535911 -6.2916232 -389.72987 0 862700 -389.72988 -389.72988 -0.031977184 0.32483455 -0.62379141 0.20302531 -389.72988 0 862800 -389.72988 -389.72988 -0.17543806 -0.56801657 -0.17865164 0.22035402 -389.72988 0 862900 -389.72988 -389.72988 -0.073808753 -0.097684618 -0.011514008 -0.11222763 -389.72988 0 862953 -389.72988 -389.72988 0.0006769139 0.00012631152 0.00099882172 0.00090560847 -389.72988 0 Loop time of 0.383301 on 1 procs for 397 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.729300436 -389.72987524 -389.72987524 Force two-norm initial, final = 0.218271 5.25165e-06 Force max component initial, final = 0.181797 1.26832e-06 Final line search alpha, max atom move = 1 1.26832e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33057 | 0.33057 | 0.33057 | 0.0 | 86.24 Neigh | 0.0076277 | 0.0076277 | 0.0076277 | 0.0 | 1.99 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03414 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862953 -389.76121 -389.76121 18.201392 161.0122 -171.25279 64.844763 -389.76121 0 863000 -389.76174 -389.76174 0.79711508 1.5320334 -1.3686313 2.2279431 -389.76174 0 863100 -389.76174 -389.76174 0.020869199 -0.055303743 0.046286139 0.071625202 -389.76174 0 863200 -389.76174 -389.76174 0.027926995 0.012544168 0.028103908 0.043132909 -389.76174 0 863300 -389.76174 -389.76174 0.0020205409 0.006005118 0.0039639653 -0.0039074605 -389.76174 0 863400 -389.76174 -389.76174 0.0002394654 0.00034632498 0.00024009554 0.00013197568 -389.76174 0 863500 -389.76174 -389.76174 1.3399696e-10 -1.0303857e-08 8.7957994e-09 1.910048e-09 -389.76174 0 863545 -389.76174 -389.76174 4.9794649e-08 6.5161168e-08 8.2453488e-08 1.7692913e-09 -389.76174 0 Loop time of 0.580409 on 1 procs for 592 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.761212422 -389.761743252 -389.761743252 Force two-norm initial, final = 0.313635 1.2849e-10 Force max component initial, final = 0.206629 9.9498e-11 Final line search alpha, max atom move = 1 9.9498e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49 | 0.49 | 0.49 | 0.0 | 84.42 Neigh | 0.0084879 | 0.0084879 | 0.0084879 | 0.0 | 1.46 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 2.75 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.12 Other | | 0.06513 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 863545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863545 -389.79056 -389.79056 42.827113 237.26608 -189.90398 81.11923 -389.79056 0 863600 -389.79096 -389.79096 0.65916821 2.1496821 0.68866367 -0.86084116 -389.79096 0 863700 -389.79096 -389.79096 0.072770341 0.26409502 -0.071577957 0.025793958 -389.79096 0 863800 -389.79096 -389.79096 0.092113874 0.34467133 -0.17833111 0.1100014 -389.79096 0 863900 -389.79096 -389.79096 0.0032656574 0.0013771168 0.00030387012 0.0081159854 -389.79096 0 864000 -389.79096 -389.79096 0.00066719276 -3.8892613e-05 0.00079697687 0.001243494 -389.79096 0 864100 -389.79096 -389.79096 6.861539e-07 1.7952543e-06 -1.2180709e-06 1.4812782e-06 -389.79096 0 864200 -389.79096 -389.79096 -6.3738033e-09 5.2165329e-09 -3.0957795e-08 6.6198519e-09 -389.79096 0 864257 -389.79096 -389.79096 7.3250403e-09 8.7057431e-09 1.6918235e-08 -3.6488571e-09 -389.79096 0 Loop time of 0.959469 on 1 procs for 712 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.790560917 -389.790963576 -389.790963576 Force two-norm initial, final = 0.390375 2.34766e-11 Force max component initial, final = 0.286278 2.04167e-11 Final line search alpha, max atom move = 1 2.04167e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88124 | 0.88124 | 0.88124 | 0.0 | 91.85 Neigh | 0.0025465 | 0.0025465 | 0.0025465 | 0.0 | 0.27 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 1.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.05781 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 864257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864257 -389.81054 -389.81054 32.320496 254.7069 -207.68242 49.937008 -389.81054 0 864300 -389.81075 -389.81075 -1.4889853 -1.899509 -0.014250465 -2.5531963 -389.81075 0 864400 -389.81075 -389.81075 -0.002858141 0.018558592 -0.011341182 -0.015791833 -389.81075 0 864500 -389.81075 -389.81075 -0.00026378597 -0.0050110963 0.0012311769 0.0029885615 -389.81075 0 864600 -389.81075 -389.81075 -8.7507026e-06 3.9880406e-06 -6.6117229e-05 3.587708e-05 -389.81075 0 864700 -389.81075 -389.81075 2.3997827e-08 1.7398615e-08 2.8717992e-08 2.5876875e-08 -389.81075 0 864707 -389.81075 -389.81075 -2.5041219e-08 -2.5700006e-08 -1.179125e-08 -3.76324e-08 -389.81075 0 Loop time of 0.380354 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.81054499 -389.810752318 -389.810752318 Force two-norm initial, final = 0.405559 7.93299e-11 Force max component initial, final = 0.307331 4.54078e-11 Final line search alpha, max atom move = 1 4.54078e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3271 | 0.3271 | 0.3271 | 0.0 | 86.00 Neigh | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 0.76 Comm | 0.011303 | 0.011303 | 0.011303 | 0.0 | 2.97 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03848 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 864707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864707 -389.8145 -389.8145 4.9410931 230.26253 -220.91777 5.4785181 -389.8145 0 864800 -389.81455 -389.81455 -0.001156836 -0.0075082031 -0.0013805782 0.0054182731 -389.81455 0 864900 -389.81455 -389.81455 -0.00036381809 -0.00081200985 0.00010949539 -0.0003889398 -389.81455 0 865000 -389.81455 -389.81455 -5.2125065e-07 -1.2043755e-06 -3.8774625e-07 2.8369801e-08 -389.81455 0 865100 -389.81455 -389.81455 2.0979256e-08 3.573872e-08 1.0504534e-08 1.6694513e-08 -389.81455 0 865181 -389.81455 -389.81455 3.7114263e-08 7.8089174e-08 3.1582467e-08 1.6711469e-09 -389.81455 0 Loop time of 0.4331 on 1 procs for 474 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.81450217 -389.814554086 -389.814554086 Force two-norm initial, final = 0.385263 1.03164e-10 Force max component initial, final = 0.277842 9.42089e-11 Final line search alpha, max atom move = 1 9.42089e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37255 | 0.37255 | 0.37255 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 4.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.13 Other | | 0.03952 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865181 -389.79599 -389.79599 -9.7490622 183.79513 -222.55874 9.5164227 -389.79599 0 865200 -389.79617 -389.79617 -1.6528691 13.131884 -2.7309607 -15.35953 -389.79617 0 865300 -389.79618 -389.79618 0.71174765 0.99622351 0.09580338 1.0432161 -389.79618 0 865400 -389.79618 -389.79618 -0.1625661 -0.41922074 -0.090419747 0.021942179 -389.79618 0 865500 -389.79618 -389.79618 -0.032417103 0.18864641 0.018850187 -0.3047479 -389.79618 0 865600 -389.79618 -389.79618 -0.00056312328 -0.0036177303 0.001010557 0.00091780349 -389.79618 0 865700 -389.79618 -389.79618 2.2169161e-06 -0.00010476971 -0.00041995087 0.00053137133 -389.79618 0 865721 -389.79618 -389.79618 3.2401771e-07 -5.0619362e-06 3.2300027e-06 2.8039866e-06 -389.79618 0 Loop time of 0.463408 on 1 procs for 540 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.795987045 -389.796179696 -389.796179696 Force two-norm initial, final = 0.353118 1.63029e-08 Force max component initial, final = 0.268547 6.10711e-09 Final line search alpha, max atom move = 1 6.10711e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39713 | 0.39713 | 0.39713 | 0.0 | 85.70 Neigh | 0.0090921 | 0.0090921 | 0.0090921 | 0.0 | 1.96 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 2.85 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04331 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865721 -389.75005 -389.75005 12.757359 131.36182 -205.33052 112.24077 -389.75005 0 865800 -389.75113 -389.75113 -0.81611645 -1.2159057 -2.1700998 0.93765609 -389.75113 0 865900 -389.75114 -389.75114 -0.21434738 0.33300115 -0.0768915 -0.89915181 -389.75114 0 866000 -389.75114 -389.75114 -0.11002634 -0.091425229 -0.081956648 -0.15669713 -389.75114 0 866087 -389.75114 -389.75114 -0.01607658 -0.049700007 -0.01838657 0.019856837 -389.75114 0 Loop time of 0.281407 on 1 procs for 366 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 = -389.750051683 -389.751135798 -389.751135798 Force two-norm initial, final = 0.354459 6.85119e-05 Force max component initial, final = 0.247761 5.99696e-05 Final line search alpha, max atom move = 1 5.99696e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23523 | 0.23523 | 0.23523 | 0.0 | 83.59 Neigh | 0.0093768 | 0.0093768 | 0.0093768 | 0.0 | 3.33 Comm | 0.0086842 | 0.0086842 | 0.0086842 | 0.0 | 3.09 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.13 Other | | 0.0277 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866087 -389.67608 -389.67608 83.464543 90.871325 -165.59782 325.12013 -389.67608 0 866100 -389.67887 -389.67887 -68.874358 -200.94433 -84.086312 78.407573 -389.67887 0 866200 -389.67921 -389.67921 -1.4788572 4.4880041 -9.6601658 0.73558998 -389.67921 0 866300 -389.67922 -389.67922 9.7503609 6.6361363 17.818732 4.7962147 -389.67922 0 866400 -389.67923 -389.67923 0.014173072 -0.12156286 0.87225259 -0.70817051 -389.67923 0 866500 -389.67923 -389.67923 0.013540385 -0.017243468 0.043095573 0.01476905 -389.67923 0 866600 -389.67923 -389.67923 0.00071202873 0.011704286 0.014316465 -0.023884665 -389.67923 0 866700 -389.67923 -389.67923 6.3541383e-05 0.0021519596 -0.0018127466 -0.00014858887 -389.67923 0 866800 -389.67923 -389.67923 6.2050742e-06 -0.00087834692 0.00070355995 0.00019340219 -389.67923 0 866886 -389.67923 -389.67923 -4.5849168e-08 8.053161e-07 -3.7779994e-07 -5.6506366e-07 -389.67923 0 Loop time of 1.05866 on 1 procs for 799 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676076205 -389.679225767 -389.679225767 Force two-norm initial, final = 0.513654 1.31548e-09 Force max component initial, final = 0.392333 9.71961e-10 Final line search alpha, max atom move = 1 9.71961e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86812 | 0.86812 | 0.86812 | 0.0 | 82.00 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 3.36 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 1.89 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.1339 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 866886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866886 -389.58041 -389.58041 196.29024 83.488127 -105.84636 611.22897 -389.58041 0 866900 -389.58593 -389.58593 -93.560575 -61.916502 77.375891 -296.14111 -389.58593 0 867000 -389.58672 -389.58672 0.45569694 -0.14496024 -0.041279361 1.5533304 -389.58672 0 867100 -389.58672 -389.58672 0.92983312 1.9312515 -2.0317056 2.8899535 -389.58672 0 867200 -389.58672 -389.58672 0.23035137 1.1937657 0.39815017 -0.90086175 -389.58672 0 867300 -389.58672 -389.58672 -0.21988494 -0.095194742 -0.29776249 -0.26669758 -389.58672 0 867400 -389.58672 -389.58672 0.067429001 0.10288977 0.1736508 -0.074253566 -389.58672 0 867500 -389.58672 -389.58672 -0.070722217 -0.13971981 -0.067072659 -0.0053741828 -389.58672 0 867600 -389.58672 -389.58672 0.001159283 0.007084067 0.002653581 -0.0062597991 -389.58672 0 867700 -389.58672 -389.58672 0.00069486461 0.00066069068 0.00071866838 0.00070523476 -389.58672 0 867800 -389.58672 -389.58672 5.5301661e-05 8.4786757e-05 2.7607219e-05 5.3511005e-05 -389.58672 0 867900 -389.58672 -389.58672 -8.4354761e-10 7.1275282e-09 -1.3336503e-08 3.6783319e-09 -389.58672 0 867961 -389.58672 -389.58672 -2.1313406e-08 -1.1616021e-08 -2.1550617e-08 -3.077358e-08 -389.58672 0 Loop time of 1.28907 on 1 procs for 1075 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580414652 -389.586723981 -389.586723981 Force two-norm initial, final = 0.824652 5.24513e-11 Force max component initial, final = 0.737726 3.7141e-11 Final line search alpha, max atom move = 1 3.7141e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 84.21 Neigh | 0.050841 | 0.050841 | 0.050841 | 0.0 | 3.94 Comm | 0.028144 | 0.028144 | 0.028144 | 0.0 | 2.18 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.09 Other | | 0.1232 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 867961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867961 -389.4759 -389.4759 315.23096 109.22369 -39.289225 875.75841 -389.4759 0 868000 -389.48486 -389.48486 -35.330628 -78.002106 22.183873 -50.173652 -389.48486 0 868100 -389.48539 -389.48539 -18.418901 -32.791968 -23.033782 0.56904571 -389.48539 0 868200 -389.48539 -389.48539 2.2458959 1.6665352 3.3884629 1.6826896 -389.48539 0 868300 -389.48539 -389.48539 -0.10217623 -0.19821873 -1.3541619 1.245852 -389.48539 0 868400 -389.48539 -389.48539 -0.13354482 -0.13611887 -0.036524108 -0.22799149 -389.48539 0 868500 -389.48539 -389.48539 -0.054066939 -0.019015013 -0.13698681 -0.0061989929 -389.48539 0 868600 -389.48539 -389.48539 -0.024765142 -0.015302695 -0.062845975 0.0038532432 -389.48539 0 868700 -389.48539 -389.48539 -0.010783127 -0.0030369439 -0.0036864533 -0.025625984 -389.48539 0 868800 -389.48539 -389.48539 -6.7540606e-05 -6.8761725e-06 -0.0001023007 -9.3444944e-05 -389.48539 0 868900 -389.48539 -389.48539 -2.0384031e-06 -1.338009e-06 -2.3940572e-06 -2.3831431e-06 -389.48539 0 869000 -389.48539 -389.48539 -6.2595798e-07 -1.0525162e-06 -5.5185643e-07 -2.7350127e-07 -389.48539 0 869100 -389.48539 -389.48539 5.0422861e-09 4.2791415e-09 5.6016697e-09 5.2460471e-09 -389.48539 0 869128 -389.48539 -389.48539 4.6705922e-09 7.6116411e-09 1.0365105e-08 -3.9649694e-09 -389.48539 0 Loop time of 1.06244 on 1 procs for 1167 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475901724 -389.485392653 -389.485392653 Force two-norm initial, final = 1.13719 1.74195e-11 Force max component initial, final = 1.05737 1.25209e-11 Final line search alpha, max atom move = 1 1.25209e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90373 | 0.90373 | 0.90373 | 0.0 | 85.06 Neigh | 0.03238 | 0.03238 | 0.03238 | 0.0 | 3.05 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 2.83 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.12 Other | | 0.09473 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 869128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869128 -389.37611 -389.37611 374.36495 115.40304 4.2932442 1003.3986 -389.37611 0 869200 -389.38672 -389.38672 15.01497 17.123099 14.253304 13.668506 -389.38672 0 869300 -389.38689 -389.38689 -13.474854 -15.760369 -3.3652084 -21.298985 -389.38689 0 869400 -389.38691 -389.38691 -0.55344624 -1.6827896 2.9016561 -2.8792052 -389.38691 0 869500 -389.38691 -389.38691 -0.30837057 -0.62177842 0.29569675 -0.59903004 -389.38691 0 869600 -389.38691 -389.38691 0.018121088 0.019213839 0.019071744 0.016077681 -389.38691 0 869700 -389.38691 -389.38691 0.0063751283 0.034334782 0.010091213 -0.02530061 -389.38691 0 869800 -389.38691 -389.38691 -0.001397192 -0.0027980879 -0.025717727 0.024324238 -389.38691 0 869900 -389.38691 -389.38691 -1.7184321e-05 -0.00060708866 -0.00031893119 0.00087446689 -389.38691 0 870000 -389.38691 -389.38691 -2.3645013e-07 -7.2293615e-06 -1.3465706e-06 7.8665817e-06 -389.38691 0 870091 -389.38691 -389.38691 -1.7837287e-09 4.0627329e-10 -5.7720176e-09 1.4558145e-11 -389.38691 0 Loop time of 0.877004 on 1 procs for 963 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376109581 -389.386907353 -389.386907353 Force two-norm initial, final = 1.28896 1.60884e-11 Force max component initial, final = 1.21212 6.97659e-12 Final line search alpha, max atom move = 1 6.97659e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67801 | 0.67801 | 0.67801 | 0.0 | 77.31 Neigh | 0.064546 | 0.064546 | 0.064546 | 0.0 | 7.36 Comm | 0.039558 | 0.039558 | 0.039558 | 0.0 | 4.51 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.12 Other | | 0.09367 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 870091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870091 -389.28658 -389.28658 323.90033 20.472488 -7.5125198 958.74101 -389.28658 0 870100 -389.29426 -389.29426 -142.20411 -311.31268 -171.14529 55.845638 -389.29426 0 870200 -389.29611 -389.29611 -7.4754109 -9.9733791 -14.046028 1.593174 -389.29611 0 870300 -389.29616 -389.29616 1.694637 1.7257169 1.3540241 2.0041699 -389.29616 0 870400 -389.29616 -389.29616 -0.046919532 0.59308028 -0.16654666 -0.56729221 -389.29616 0 870500 -389.29616 -389.29616 0.0062773547 -0.041423324 -0.024692041 0.084947429 -389.29616 0 870549 -389.29616 -389.29616 0.026974675 -0.020894762 0.051697077 0.050121709 -389.29616 0 Loop time of 0.387637 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286582627 -389.296160183 -389.296160183 Force two-norm initial, final = 1.22383 9.19878e-05 Force max component initial, final = 1.15887 6.25189e-05 Final line search alpha, max atom move = 1 6.25189e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30459 | 0.30459 | 0.30459 | 0.0 | 78.58 Neigh | 0.033058 | 0.033058 | 0.033058 | 0.0 | 8.53 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.37 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.03634 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 93 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 : 870549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870549 -389.20424 -389.20424 226.47061 -130.49145 -45.536484 855.43976 -389.20424 0 870600 -389.21163 -389.21163 -66.272049 -14.533963 -160.19532 -24.086861 -389.21163 0 870700 -389.21185 -389.21185 0.35592375 -0.74066277 0.99298763 0.81544639 -389.21185 0 870800 -389.21186 -389.21186 -0.13601615 -0.1628407 -0.52544556 0.28023782 -389.21186 0 870900 -389.21186 -389.21186 -0.26399035 -0.492744 -0.34432074 0.045093692 -389.21186 0 870963 -389.21186 -389.21186 -0.029379509 -0.034396057 -0.0096960962 -0.044046372 -389.21186 0 Loop time of 0.327077 on 1 procs for 414 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204243837 -389.2118565 -389.2118565 Force two-norm initial, final = 1.10456 7.14416e-05 Force max component initial, final = 1.03456 5.32652e-05 Final line search alpha, max atom move = 1 5.32652e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25383 | 0.25383 | 0.25383 | 0.0 | 77.61 Neigh | 0.032009 | 0.032009 | 0.032009 | 0.0 | 9.79 Comm | 0.01129 | 0.01129 | 0.01129 | 0.0 | 3.45 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.13 Other | | 0.02946 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870963 -389.21187 -389.21187 -0.011924431 -0.049710229 0.085478659 -0.071541723 -389.21187 0 871000 -389.21187 -389.21187 -0.0053220879 -0.010097632 -0.00082729762 -0.0050413338 -389.21187 0 871074 -389.21187 -389.21187 -1.9472186e-05 -2.5031012e-05 -1.2222989e-05 -2.1162558e-05 -389.21187 0 Loop time of 0.081156 on 1 procs for 111 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 = -389.211867467 -389.211867468 -389.211867468 Force two-norm initial, final = 0.00015197 5.00572e-08 Force max component initial, final = 0.00010342 3.02849e-08 Final line search alpha, max atom move = 1 3.02849e-08 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070605 | 0.070605 | 0.070605 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 2.96 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.14 Other | | 0.00802 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871074 -389.12665 -389.12665 178.69432 -195.16237 -40.531481 771.77683 -389.12665 0 871100 -389.13239 -389.13239 -73.620934 -96.450284 -28.576527 -95.835991 -389.13239 0 871200 -389.13285 -389.13285 1.9377463 1.0865905 -0.3648499 5.0914982 -389.13285 0 871300 -389.13285 -389.13285 1.8134897 1.6071445 2.1874306 1.645894 -389.13285 0 871400 -389.13285 -389.13285 -0.23282579 -0.037733388 -0.6001354 -0.060608597 -389.13285 0 871500 -389.13285 -389.13285 0.0058142833 0.0040870083 0.013113646 0.0002421958 -389.13285 0 871600 -389.13285 -389.13285 0.00019562307 -6.1372377e-05 0.00033320908 0.00031503249 -389.13285 0 871700 -389.13285 -389.13285 1.3219324e-07 -2.2082951e-06 2.0786881e-07 2.3970061e-06 -389.13285 0 871792 -389.13285 -389.13285 6.6745657e-09 8.8750946e-08 1.3559181e-08 -8.2286431e-08 -389.13285 0 Loop time of 0.638036 on 1 procs for 718 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126654901 -389.132854916 -389.132854916 Force two-norm initial, final = 1.01314 1.53371e-10 Force max component initial, final = 0.933768 1.07435e-10 Final line search alpha, max atom move = 1 1.07435e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51102 | 0.51102 | 0.51102 | 0.0 | 80.09 Neigh | 0.053217 | 0.053217 | 0.053217 | 0.0 | 8.34 Comm | 0.018797 | 0.018797 | 0.018797 | 0.0 | 2.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.11 Other | | 0.05414 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 871792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871792 -389.05634 -389.05634 193.36694 -142.88453 10.604678 712.38067 -389.05634 0 871800 -389.06012 -389.06012 410.90431 544.10921 99.975561 588.62817 -389.06012 0 871900 -389.0616 -389.0616 7.2002898 17.075641 -3.8725015 8.39773 -389.0616 0 872000 -389.06162 -389.06162 -0.73052951 0.16166314 -1.5393991 -0.81385252 -389.06162 0 872100 -389.06162 -389.06162 0.64203782 0.79378726 0.14580639 0.9865198 -389.06162 0 872200 -389.06162 -389.06162 -0.87195745 -0.00035119771 -1.2709623 -1.3445588 -389.06162 0 872300 -389.06162 -389.06162 0.055961598 0.060013982 0.02748148 0.080389332 -389.06162 0 872400 -389.06162 -389.06162 -0.00061115576 -0.00072763418 0.00076583514 -0.0018716683 -389.06162 0 872500 -389.06162 -389.06162 -5.2390325e-07 -6.3370328e-05 6.0684372e-05 1.1142461e-06 -389.06162 0 872600 -389.06162 -389.06162 -2.5616556e-08 2.6601119e-08 -6.8282957e-08 -3.5167832e-08 -389.06162 0 872700 -389.06162 -389.06162 -1.1965961e-07 -1.6501055e-07 -6.0172663e-08 -1.3379562e-07 -389.06162 0 872752 -389.06162 -389.06162 1.6343178e-09 -2.1121143e-08 -8.9352066e-09 3.4959303e-08 -389.06162 0 Loop time of 1.1065 on 1 procs for 960 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056337722 -389.061619988 -389.061619988 Force two-norm initial, final = 0.922846 5.10245e-11 Force max component initial, final = 0.862234 4.23122e-11 Final line search alpha, max atom move = 1 4.23122e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86074 | 0.86074 | 0.86074 | 0.0 | 77.79 Neigh | 0.08374 | 0.08374 | 0.08374 | 0.0 | 7.57 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 2.26 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.09 Other | | 0.1358 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 872752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872752 -388.99767 -388.99767 217.10416 -52.718402 62.424147 641.60672 -388.99767 0 872800 -389.00185 -389.00185 -6.2789094 -8.1884409 -9.4448581 -1.2034291 -389.00185 0 872900 -389.00201 -389.00201 -0.13533954 -1.8080299 6.0814515 -4.6794401 -389.00201 0 873000 -389.00201 -389.00201 -0.61735552 -1.6868062 -0.12699646 -0.038263852 -389.00201 0 873100 -389.00201 -389.00201 -0.43218359 -0.59434224 -0.20203645 -0.50017209 -389.00201 0 873200 -389.00201 -389.00201 -0.37132616 -0.91275465 0.5674223 -0.76864612 -389.00201 0 873300 -389.00201 -389.00201 -0.00074521849 -0.0014407607 0.0002852932 -0.001080188 -389.00201 0 873400 -389.00201 -389.00201 -0.00020340036 -0.00063930657 -0.00012473898 0.00015384448 -389.00201 0 873449 -389.00201 -389.00201 2.5506871e-05 3.3581673e-05 3.3625215e-07 4.2602687e-05 -389.00201 0 Loop time of 0.584982 on 1 procs for 697 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 = -388.99767225 -389.002011227 -389.002011227 Force two-norm initial, final = 0.820852 6.62831e-08 Force max component initial, final = 0.776896 5.15881e-08 Final line search alpha, max atom move = 1 5.15881e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47514 | 0.47514 | 0.47514 | 0.0 | 81.22 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 6.39 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 3.12 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.12 Other | | 0.0534 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 873449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873449 -388.95307 -388.95307 214.43323 17.461793 83.287839 542.55005 -388.95307 0 873500 -388.95599 -388.95599 -7.4126994 5.5373591 -21.530708 -6.2447487 -388.95599 0 873600 -388.95627 -388.95627 -1.1146065 -0.89588259 -0.27115194 -2.1767849 -388.95627 0 873700 -388.95627 -388.95627 -0.23259399 -0.61612531 0.94255882 -1.0242155 -388.95627 0 873800 -388.95627 -388.95627 -0.1664643 0.15936907 -0.30506633 -0.35369563 -388.95627 0 873900 -388.95627 -388.95627 -0.24654186 -0.39302575 0.24530649 -0.59190632 -388.95627 0 874000 -388.95627 -388.95627 -0.18621058 -0.30411133 -0.26294899 0.0084285824 -388.95627 0 874100 -388.95627 -388.95627 -0.011408614 -0.0072221385 -0.010437813 -0.01656589 -388.95627 0 874200 -388.95627 -388.95627 -0.02669717 -0.011513928 -0.056621929 -0.011955652 -388.95627 0 874300 -388.95627 -388.95627 -6.0993301e-05 6.3858432e-05 1.3391736e-05 -0.00026023007 -388.95627 0 874303 -388.95627 -388.95627 3.49395e-05 0.00038925988 -0.00041907051 0.00013462913 -388.95627 0 Loop time of 0.870913 on 1 procs for 854 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953073803 -388.956270118 -388.956270118 Force two-norm initial, final = 0.696223 7.66866e-07 Force max component initial, final = 0.657247 5.07846e-07 Final line search alpha, max atom move = 1 5.07846e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73691 | 0.73691 | 0.73691 | 0.0 | 84.61 Neigh | 0.039169 | 0.039169 | 0.039169 | 0.0 | 4.50 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 2.69 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.07036 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 874303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874303 -388.92275 -388.92275 196.46805 81.307983 77.47041 430.62575 -388.92275 0 874400 -388.92485 -388.92485 6.0167961 12.599481 3.7292273 1.7216796 -388.92485 0 874500 -388.92486 -388.92486 -1.3889129 -1.8158533 -2.1176735 -0.23321179 -388.92486 0 874600 -388.92486 -388.92486 0.45903296 0.066758327 0.71054805 0.59979249 -388.92486 0 874700 -388.92486 -388.92486 0.14824127 -0.2983772 0.27849814 0.46460286 -388.92486 0 874800 -388.92486 -388.92486 0.022897414 0.030922935 0.042997933 -0.0052286255 -388.92486 0 874900 -388.92486 -388.92486 0.017776874 0.022932834 0.0013116855 0.029086102 -388.92486 0 874949 -388.92486 -388.92486 -0.0055093134 -0.0055082763 -0.012514892 0.0014952284 -388.92486 0 Loop time of 0.524539 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922753581 -388.924858906 -388.924858906 Force two-norm initial, final = 0.563326 2.39875e-05 Force max component initial, final = 0.521886 1.51722e-05 Final line search alpha, max atom move = 1 1.51722e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43125 | 0.43125 | 0.43125 | 0.0 | 82.21 Neigh | 0.025952 | 0.025952 | 0.025952 | 0.0 | 4.95 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.04992 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 874949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874949 -388.90597 -388.90597 165.31274 127.79168 53.974857 314.17168 -388.90597 0 875000 -388.90707 -388.90707 10.442149 12.574026 -0.66782728 19.420247 -388.90707 0 875100 -388.90714 -388.90714 0.22355005 2.993037 -1.7622831 -0.56010371 -388.90714 0 875200 -388.90714 -388.90714 0.24262401 0.39713007 0.17734167 0.15340028 -388.90714 0 875300 -388.90714 -388.90714 -0.039292135 -0.059724493 -0.018632788 -0.039519124 -388.90714 0 875400 -388.90714 -388.90714 -1.0724363e-05 -0.00015784074 0.00038250971 -0.00025684205 -388.90714 0 875500 -388.90714 -388.90714 -1.8841548e-07 -1.8274955e-07 2.9594698e-08 -4.1209159e-07 -388.90714 0 875600 -388.90714 -388.90714 5.0461605e-09 3.9448099e-08 -9.0097845e-09 -1.5299833e-08 -388.90714 0 875624 -388.90714 -388.90714 -2.4999738e-09 -7.8560748e-09 -3.5062795e-08 3.5418949e-08 -388.90714 0 Loop time of 0.868155 on 1 procs for 675 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905970528 -388.907143167 -388.907143167 Force two-norm initial, final = 0.433018 6.13306e-11 Force max component initial, final = 0.380897 4.2945e-11 Final line search alpha, max atom move = 1 4.2945e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70443 | 0.70443 | 0.70443 | 0.0 | 81.14 Neigh | 0.039012 | 0.039012 | 0.039012 | 0.0 | 4.49 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 2.21 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.1046 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 875624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875624 -388.89963 -388.89963 108.74898 114.02662 24.207067 188.01325 -388.89963 0 875700 -388.90006 -388.90006 1.9607966 4.6405292 -2.4310372 3.6728978 -388.90006 0 875800 -388.90007 -388.90007 0.87500723 1.2105998 0.33104768 1.0833742 -388.90007 0 875900 -388.90007 -388.90007 -0.02667828 -0.011941475 -0.0092567154 -0.05883665 -388.90007 0 876000 -388.90007 -388.90007 0.0065489201 0.0081029809 0.0049975538 0.0065462257 -388.90007 0 876100 -388.90007 -388.90007 7.9350813e-05 0.0001157422 4.8401849e-05 7.3908393e-05 -388.90007 0 876200 -388.90007 -388.90007 1.1090962e-07 6.9257792e-07 3.0152075e-06 -3.3750565e-06 -388.90007 0 876233 -388.90007 -388.90007 -1.9165586e-07 -5.9261246e-07 1.2961363e-07 -1.1196876e-07 -388.90007 0 Loop time of 0.789576 on 1 procs for 609 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899631593 -388.900068965 -388.900068965 Force two-norm initial, final = 0.27768 8.48225e-10 Force max component initial, final = 0.228013 7.18782e-10 Final line search alpha, max atom move = 1 7.18782e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5967 | 0.5967 | 0.5967 | 0.0 | 75.57 Neigh | 0.048397 | 0.048397 | 0.048397 | 0.0 | 6.13 Comm | 0.043013 | 0.043013 | 0.043013 | 0.0 | 5.45 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.1008 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 876233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876233 -388.89852 -388.89852 35.613984 45.298222 0.13203316 61.411695 -388.89852 0 876300 -388.89857 -388.89857 1.3459899 1.1229006 1.1630424 1.7520266 -388.89857 0 876400 -388.89857 -388.89857 0.1054077 0.15505039 0.19635887 -0.035186167 -388.89857 0 876500 -388.89857 -388.89857 0.21602024 -0.11141269 0.39662639 0.36284703 -388.89857 0 876600 -388.89857 -388.89857 -0.077928688 0.18287711 -0.41972218 0.0030590008 -388.89857 0 876700 -388.89857 -388.89857 0.013267107 0.0039833823 0.003746999 0.032070941 -388.89857 0 876800 -388.89857 -388.89857 0.0027627118 -0.0071303888 0.0095823223 0.005836202 -388.89857 0 876887 -388.89857 -388.89857 4.4847476e-05 -6.5603357e-05 3.5195376e-05 0.00016495041 -388.89857 0 Loop time of 0.515872 on 1 procs for 654 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89852194 -388.898570522 -388.898570522 Force two-norm initial, final = 0.0955275 9.36636e-07 Force max component initial, final = 0.0744912 2.00085e-07 Final line search alpha, max atom move = 1 2.00085e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44622 | 0.44622 | 0.44622 | 0.0 | 86.50 Neigh | 0.0086405 | 0.0086405 | 0.0086405 | 0.0 | 1.67 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.79 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.04588 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876887 -388.89986 -388.89986 -31.183126 -20.987848 -17.68651 -54.875019 -388.89986 0 876900 -388.89989 -388.89989 -8.3351955 10.349202 -14.310957 -21.043831 -388.89989 0 877000 -388.8999 -388.8999 0.10306268 -0.37461007 0.31476107 0.36903703 -388.8999 0 877100 -388.8999 -388.8999 0.01771863 0.0096301203 0.0069679685 0.036557802 -388.8999 0 877200 -388.8999 -388.8999 -0.00068093806 0.0022546669 6.2642889e-05 -0.004360124 -388.8999 0 877300 -388.8999 -388.8999 -2.8954954e-07 4.7504304e-06 -5.0688773e-06 -5.5020173e-07 -388.8999 0 877400 -388.8999 -388.8999 1.4503193e-08 2.2787681e-08 1.4458229e-08 6.2636685e-09 -388.8999 0 877427 -388.8999 -388.8999 2.8688419e-08 1.3616565e-08 3.0777257e-08 4.1671434e-08 -388.8999 0 Loop time of 0.619474 on 1 procs for 540 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89986482 -388.89990386 -388.89990386 Force two-norm initial, final = 0.0773012 1.10384e-10 Force max component initial, final = 0.0665664 5.0549e-11 Final line search alpha, max atom move = 1 5.0549e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51075 | 0.51075 | 0.51075 | 0.0 | 82.45 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 4.62 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 1.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.08 Other | | 0.06724 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 877427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877427 -388.90621 -388.90621 -99.590461 -83.659657 -36.649566 -178.46216 -388.90621 0 877500 -388.90659 -388.90659 -15.836879 -29.020199 -5.5860769 -12.904359 -388.90659 0 877600 -388.90661 -388.90661 -0.54360326 -0.24651757 -0.41431516 -0.96997704 -388.90661 0 877700 -388.90661 -388.90661 0.64676525 0.76120367 0.93081395 0.24827815 -388.90661 0 877800 -388.90661 -388.90661 -0.17724843 0.086894346 -0.10592067 -0.51271896 -388.90661 0 877900 -388.90661 -388.90661 -0.015777003 -0.017593722 -0.020546633 -0.0091906543 -388.90661 0 878000 -388.90661 -388.90661 -3.3705176e-05 -1.4819579e-05 -2.466005e-05 -6.1635899e-05 -388.90661 0 878100 -388.90661 -388.90661 -6.4605107e-07 -7.0471676e-08 1.6587663e-07 -2.0335582e-06 -388.90661 0 878194 -388.90661 -388.90661 -3.4269218e-08 2.9164828e-09 5.2818443e-08 -1.5854258e-07 -388.90661 0 Loop time of 0.589269 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906205285 -388.906612139 -388.906612139 Force two-norm initial, final = 0.251922 2.03214e-10 Force max component initial, final = 0.216472 1.923e-10 Final line search alpha, max atom move = 1 1.923e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49134 | 0.49134 | 0.49134 | 0.0 | 83.38 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 3.91 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 3.11 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.15 Other | | 0.05552 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 878194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878194 -388.92269 -388.92269 -157.44799 -106.3633 -60.443946 -305.53672 -388.92269 0 878200 -388.92337 -388.92337 24.512828 37.844781 24.233616 11.460087 -388.92337 0 878300 -388.92383 -388.92383 2.7235021 0.84231787 1.2401483 6.0880401 -388.92383 0 878400 -388.92384 -388.92384 -1.3233496 -1.1223247 -2.2838379 -0.56388615 -388.92384 0 878500 -388.92384 -388.92384 -0.11719826 -0.10916334 -0.12132935 -0.12110211 -388.92384 0 878600 -388.92384 -388.92384 0.03059701 0.023942713 0.0034190308 0.064429286 -388.92384 0 878700 -388.92384 -388.92384 -0.0059307467 0.00021152794 -0.003929297 -0.014074471 -388.92384 0 878800 -388.92384 -388.92384 -0.0023857698 -0.025075242 0.0028361024 0.01508183 -388.92384 0 878900 -388.92384 -388.92384 0.066871975 0.067865206 0.068393242 0.064357476 -388.92384 0 879000 -388.92384 -388.92384 1.8758979e-05 2.0818373e-05 1.8819883e-05 1.6638681e-05 -388.92384 0 879071 -388.92384 -388.92384 -2.1818344e-07 8.0372697e-07 1.4316532e-06 -2.8899304e-06 -388.92384 0 Loop time of 0.634864 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922693137 -388.923838089 -388.923838089 Force two-norm initial, final = 0.413883 4.12706e-09 Force max component initial, final = 0.370543 3.5045e-09 Final line search alpha, max atom move = 1 3.5045e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52116 | 0.52116 | 0.52116 | 0.0 | 82.09 Neigh | 0.034586 | 0.034586 | 0.034586 | 0.0 | 5.45 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.20 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.05785 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 879071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879071 -388.95273 -388.95273 -189.03538 -70.822368 -82.575997 -413.70777 -388.95273 0 879100 -388.95458 -388.95458 -46.653389 -68.158893 -34.809165 -36.99211 -388.95458 0 879200 -388.95474 -388.95474 -0.85120985 1.3152559 -0.94783028 -2.9210552 -388.95474 0 879300 -388.95475 -388.95475 -0.91749956 -2.3041477 -0.21346896 -0.23488203 -388.95475 0 879400 -388.95475 -388.95475 -0.25481507 -0.38893408 -0.14376788 -0.23174325 -388.95475 0 879500 -388.95475 -388.95475 -0.0063777642 0.06411913 -0.056742814 -0.026509609 -388.95475 0 879600 -388.95475 -388.95475 0.04478735 0.030783087 0.026008417 0.077570547 -388.95475 0 879700 -388.95475 -388.95475 -0.0014282911 -0.0087642489 -0.00077692472 0.0052563005 -388.95475 0 879800 -388.95475 -388.95475 2.9577628e-07 1.5694818e-06 3.4046132e-06 -4.0867662e-06 -388.95475 0 879900 -388.95475 -388.95475 1.4261379e-08 -9.4678378e-09 5.118367e-08 1.0683034e-09 -388.95475 0 879966 -388.95475 -388.95475 1.2056127e-08 9.6441082e-09 6.2663399e-09 2.0257933e-08 -388.95475 0 Loop time of 0.690882 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 = -388.952725987 -388.954749035 -388.954749035 Force two-norm initial, final = 0.539402 3.57978e-11 Force max component initial, final = 0.501574 2.45583e-11 Final line search alpha, max atom move = 1 2.45583e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57248 | 0.57248 | 0.57248 | 0.0 | 82.86 Neigh | 0.029512 | 0.029512 | 0.029512 | 0.0 | 4.27 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.19 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.06582 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 879966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879966 -388.99653 -388.99653 -195.24251 -4.5104597 -92.586577 -488.63048 -388.99653 0 880000 -388.99908 -388.99908 0.64467242 -1.3996035 6.9959286 -3.6623079 -388.99908 0 880100 -388.99935 -388.99935 -1.6492937 5.2554479 -21.669287 11.465958 -388.99935 0 880200 -388.99936 -388.99936 -1.6841562 -4.4422163 -0.8274992 0.21724678 -388.99936 0 880300 -388.99936 -388.99936 -0.6420434 -0.73416567 -0.81889497 -0.37306957 -388.99936 0 880400 -388.99936 -388.99936 0.081933467 0.075701424 0.25173416 -0.081635185 -388.99936 0 880500 -388.99936 -388.99936 0.0069988155 -0.037147334 0.063961778 -0.0058179973 -388.99936 0 880600 -388.99936 -388.99936 0.007884641 -0.01618021 0.023194636 0.016639497 -388.99936 0 880700 -388.99936 -388.99936 0.0048352832 0.0071286516 0.0053785675 0.0019986304 -388.99936 0 880800 -388.99936 -388.99936 3.0682558e-06 -4.0623034e-05 4.3572157e-05 6.2556443e-06 -388.99936 0 880891 -388.99936 -388.99936 -5.6139287e-08 6.0306685e-07 -7.3633286e-07 -3.5151858e-08 -388.99936 0 Loop time of 0.775872 on 1 procs for 925 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996527836 -388.999358745 -388.999358745 Force two-norm initial, final = 0.62966 2.20565e-09 Force max component initial, final = 0.592187 8.92112e-10 Final line search alpha, max atom move = 1 8.92112e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64158 | 0.64158 | 0.64158 | 0.0 | 82.69 Neigh | 0.031111 | 0.031111 | 0.031111 | 0.0 | 4.01 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 2.78 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.11 Other | | 0.08057 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880891 -389.05239 -389.05239 -191.0294 61.679291 -83.881828 -550.88567 -389.05239 0 880900 -389.05495 -389.05495 -320.81622 -633.92151 -97.561329 -230.96582 -389.05495 0 881000 -389.05597 -389.05597 -25.7418 -33.327873 3.5328923 -47.430421 -389.05597 0 881100 -389.05602 -389.05602 -2.4764732 -4.2018859 -1.0962368 -2.1312969 -389.05602 0 881200 -389.05602 -389.05602 -0.58084107 -1.8813982 1.057449 -0.91857396 -389.05602 0 881300 -389.05602 -389.05602 0.079978161 0.22683416 -0.35970168 0.372802 -389.05602 0 881400 -389.05602 -389.05602 -0.0027500389 -0.022868695 0.028407525 -0.013788946 -389.05602 0 881500 -389.05602 -389.05602 2.9789891e-05 -0.00025913053 1.7683237e-05 0.00033081697 -389.05602 0 881600 -389.05602 -389.05602 -7.87723e-07 -1.0233105e-05 -1.1298764e-05 1.91687e-05 -389.05602 0 881700 -389.05602 -389.05602 -3.2297824e-07 -2.5513517e-07 -2.507904e-07 -4.6300914e-07 -389.05602 0 881744 -389.05602 -389.05602 3.214261e-08 2.6089336e-08 6.1468988e-08 8.8695042e-09 -389.05602 0 Loop time of 0.689004 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052388576 -389.056023374 -389.056023374 Force two-norm initial, final = 0.711748 1.04696e-10 Force max component initial, final = 0.667374 7.44461e-11 Final line search alpha, max atom move = 1 7.44461e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55223 | 0.55223 | 0.55223 | 0.0 | 80.15 Neigh | 0.051029 | 0.051029 | 0.051029 | 0.0 | 7.41 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.22 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.13 Other | | 0.06249 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 140 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 : 881744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881744 -389.11741 -389.11741 -180.02648 134.53354 -47.287537 -627.32543 -389.11741 0 881800 -389.12183 -389.12183 11.323654 12.120787 25.225739 -3.3755643 -389.12183 0 881900 -389.12199 -389.12199 0.70754852 0.89497626 5.2812066 -4.0535373 -389.12199 0 882000 -389.12199 -389.12199 0.61180943 0.9953233 0.85622607 -0.016121071 -389.12199 0 882100 -389.12199 -389.12199 -0.25402052 1.7073249 -1.492288 -0.97709843 -389.12199 0 882200 -389.12199 -389.12199 -0.020598019 -0.21140297 0.11354199 0.03606692 -389.12199 0 882300 -389.12199 -389.12199 -3.6628046e-05 -0.00070782885 0.00011360227 0.00048434244 -389.12199 0 882400 -389.12199 -389.12199 -1.4140984e-06 1.5726265e-05 -9.5558585e-06 -1.0412702e-05 -389.12199 0 882418 -389.12199 -389.12199 -1.2688924e-06 -2.761167e-05 -8.9866866e-06 3.2791679e-05 -389.12199 0 Loop time of 0.507044 on 1 procs for 674 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 = -389.117409528 -389.121990776 -389.121990776 Force two-norm initial, final = 0.814966 5.36214e-08 Force max component initial, final = 0.759685 3.97111e-08 Final line search alpha, max atom move = 1 3.97111e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4227 | 0.4227 | 0.4227 | 0.0 | 83.37 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 4.09 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 3.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.0471 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 60 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 : 882418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882418 -389.1886 -389.1886 -198.3578 170.05196 -1.7062702 -763.4191 -389.1886 0 882500 -389.19468 -389.19468 7.8009447 -50.524669 69.801591 4.1259124 -389.19468 0 882600 -389.19484 -389.19484 -0.19158218 0.031829339 -0.25632167 -0.3502542 -389.19484 0 882700 -389.19484 -389.19484 0.20626314 0.094086401 0.29132574 0.23337727 -389.19484 0 882800 -389.19484 -389.19484 -3.4695009e-05 -0.0012794022 -0.0018290932 0.0030044103 -389.19484 0 882900 -389.19484 -389.19484 6.4789896e-08 -2.7114001e-06 3.0634079e-06 -1.5763813e-07 -389.19484 0 883000 -389.19484 -389.19484 6.4553028e-09 1.7533422e-08 8.1834467e-08 -8.0001981e-08 -389.19484 0 883024 -389.19484 -389.19484 1.5611999e-08 5.6719421e-09 1.8047029e-08 2.3117027e-08 -389.19484 0 Loop time of 0.505693 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188601664 -389.19483661 -389.19483661 Force two-norm initial, final = 0.983903 3.87247e-11 Force max component initial, final = 0.924142 2.79859e-11 Final line search alpha, max atom move = 1 2.79859e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40576 | 0.40576 | 0.40576 | 0.0 | 80.24 Neigh | 0.037135 | 0.037135 | 0.037135 | 0.0 | 7.34 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 3.21 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04584 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 99 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 : 883024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883024 -389.26664 -389.26664 -287.6147 100.45615 10.406318 -973.70658 -389.26664 0 883100 -389.27569 -389.27569 -3.9081936 -3.9189372 -7.9836108 0.17796736 -389.27569 0 883200 -389.276 -389.276 -0.42446089 -3.88811 2.7127401 -0.098012767 -389.276 0 883300 -389.276 -389.276 -0.20377733 -0.2553233 -0.11530699 -0.24070171 -389.276 0 883400 -389.276 -389.276 -0.0021855389 0.030662636 -0.021374002 -0.01584525 -389.276 0 883500 -389.276 -389.276 -0.0013923969 -0.0039319165 0.00893378 -0.0091790541 -389.276 0 883600 -389.276 -389.276 -8.8413908e-05 0.00015230242 0.00070960853 -0.0011271527 -389.276 0 883700 -389.276 -389.276 -3.968273e-06 -6.1634486e-06 2.7495518e-05 -3.3236888e-05 -389.276 0 883800 -389.276 -389.276 6.4194943e-09 7.6828741e-08 -5.29074e-08 -4.6628583e-09 -389.276 0 883810 -389.276 -389.276 -7.4180573e-09 -5.2428155e-08 3.066261e-08 -4.8862703e-10 -389.276 0 Loop time of 0.620409 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266638163 -389.276004283 -389.276004283 Force two-norm initial, final = 1.22418 8.5992e-11 Force max component initial, final = 1.17818 6.33901e-11 Final line search alpha, max atom move = 1 6.33901e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50203 | 0.50203 | 0.50203 | 0.0 | 80.92 Neigh | 0.041411 | 0.041411 | 0.041411 | 0.0 | 6.67 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 3.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.05619 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 118 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 : 883810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883810 -389.35838 -389.35838 -425.42332 -61.588459 -27.251818 -1187.4297 -389.35838 0 883900 -389.37154 -389.37154 5.6002007 78.88624 -8.7968612 -53.288777 -389.37154 0 884000 -389.37172 -389.37172 -1.8934147 -2.5513635 -7.261513 4.1326323 -389.37172 0 884100 -389.37172 -389.37172 -1.4631521 -3.1337303 -1.2538905 -0.001835437 -389.37172 0 884200 -389.37173 -389.37173 -0.94622222 -1.1803785 -1.3508469 -0.30744129 -389.37173 0 884300 -389.37173 -389.37173 -0.36334321 -0.31665938 -0.43756301 -0.33580724 -389.37173 0 884400 -389.37173 -389.37173 0.0014699288 0.0017154291 -0.0069480287 0.009642386 -389.37173 0 884500 -389.37173 -389.37173 3.1606516e-05 1.510515e-05 6.1346014e-05 1.8368384e-05 -389.37173 0 884600 -389.37173 -389.37173 -3.2899039e-09 -3.3232506e-08 2.769354e-08 -4.3307455e-09 -389.37173 0 884689 -389.37173 -389.37173 1.8565652e-09 1.549569e-09 6.7160423e-09 -2.6959159e-09 -389.37173 0 Loop time of 0.677908 on 1 procs for 879 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358381339 -389.371726846 -389.371726846 Force two-norm initial, final = 1.48325 1.66637e-11 Force max component initial, final = 1.43589 8.11514e-12 Final line search alpha, max atom move = 1 8.11514e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55985 | 0.55985 | 0.55985 | 0.0 | 82.59 Neigh | 0.034916 | 0.034916 | 0.034916 | 0.0 | 5.15 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.13 Other | | 0.06111 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 884689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884689 -389.47004 -389.47004 -504.54226 -175.17043 -49.440169 -1289.0162 -389.47004 0 884700 -389.48034 -389.48034 262.67662 46.028112 303.42938 438.57237 -389.48034 0 884800 -389.4852 -389.4852 14.626628 8.7436446 21.890717 13.245523 -389.4852 0 884900 -389.48531 -389.48531 -2.7019541 -2.8234181 -0.65575507 -4.6266891 -389.48531 0 885000 -389.48531 -389.48531 -0.29920027 0.7975259 -1.3820504 -0.31307627 -389.48531 0 885100 -389.48531 -389.48531 -0.034911521 -0.074735948 -0.097819899 0.067821286 -389.48531 0 885200 -389.48531 -389.48531 0.26906655 0.19345364 0.081956304 0.53178971 -389.48531 0 885300 -389.48531 -389.48531 0.022187453 0.029026437 0.059985107 -0.022449186 -389.48531 0 885400 -389.48531 -389.48531 -0.001779951 -0.0053305347 5.2892554e-05 -6.221074e-05 -389.48531 0 885500 -389.48531 -389.48531 2.2654508e-05 9.0912488e-05 0.00013570159 -0.00015865056 -389.48531 0 885600 -389.48531 -389.48531 1.3216086e-05 -4.0272701e-05 4.3004739e-06 7.5620487e-05 -389.48531 0 885700 -389.48531 -389.48531 3.5831956e-07 6.4235221e-07 9.7560295e-08 3.3504617e-07 -389.48531 0 885800 -389.48531 -389.48531 8.0425303e-09 9.2054092e-09 5.154391e-09 9.7677906e-09 -389.48531 0 885810 -389.48531 -389.48531 1.5023584e-09 2.177034e-09 1.3851577e-09 9.4488345e-10 -389.48531 0 Loop time of 0.849498 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 = -389.470038289 -389.485313328 -389.485313328 Force two-norm initial, final = 1.6237 8.41982e-12 Force max component initial, final = 1.55743 2.62799e-12 Final line search alpha, max atom move = 1 2.62799e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69213 | 0.69213 | 0.69213 | 0.0 | 81.47 Neigh | 0.05414 | 0.05414 | 0.05414 | 0.0 | 6.37 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 3.15 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.12 Other | | 0.0752 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 154 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 : 885810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885810 -389.59579 -389.59579 -488.22624 -195.09566 -10.125418 -1259.4577 -389.59579 0 885900 -389.60974 -389.60974 -43.106718 -17.866571 -21.922452 -89.531131 -389.60974 0 886000 -389.61006 -389.61006 -4.8506803 -4.3615686 -7.1231339 -3.0673385 -389.61006 0 886100 -389.61007 -389.61007 -0.78112235 0.12974729 -0.11784073 -2.3552736 -389.61007 0 886200 -389.61007 -389.61007 -0.13923322 -0.26879858 -0.41625551 0.26735444 -389.61007 0 886300 -389.61007 -389.61007 0.12631073 0.074825768 0.10710642 0.197 -389.61007 0 886400 -389.61007 -389.61007 0.8609923 0.88163756 1.028972 0.67236731 -389.61007 0 886500 -389.61007 -389.61007 0.16483336 0.10831311 0.15123933 0.23494765 -389.61007 0 886600 -389.61007 -389.61007 0.011942992 0.060696757 -0.0055506893 -0.019317091 -389.61007 0 886700 -389.61007 -389.61007 0.0016913186 -0.00061916811 -0.0028350882 0.0085282122 -389.61007 0 886800 -389.61007 -389.61007 0.013461888 0.010823804 0.016622052 0.012939808 -389.61007 0 886900 -389.61007 -389.61007 -0.0010502241 -0.0034559951 -0.00043494443 0.00074026732 -389.61007 0 887000 -389.61007 -389.61007 -1.5520444e-06 -1.016337e-05 -1.1144859e-05 1.6652096e-05 -389.61007 0 887097 -389.61007 -389.61007 8.7887093e-09 1.1270895e-08 7.8404826e-10 1.4311185e-08 -389.61007 0 Loop time of 1.03654 on 1 procs for 1287 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 = -389.595790581 -389.610071764 -389.610071764 Force two-norm initial, final = 1.59208 3.19922e-11 Force max component initial, final = 1.52039 1.72761e-11 Final line search alpha, max atom move = 1 1.72761e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85073 | 0.85073 | 0.85073 | 0.0 | 82.07 Neigh | 0.060462 | 0.060462 | 0.060462 | 0.0 | 5.83 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 3.10 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.12 Other | | 0.09172 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 160 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 : 887097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887097 -389.72089 -389.72089 -424.57562 -201.8563 63.963262 -1135.8338 -389.72089 0 887100 -389.72275 -389.72275 255.36373 163.90978 -896.36748 1498.5489 -389.72275 0 887200 -389.73211 -389.73211 -14.051824 -15.218618 -12.485306 -14.451548 -389.73211 0 887300 -389.73223 -389.73223 0.013187798 -0.9485059 1.5245279 -0.53645866 -389.73223 0 887400 -389.73223 -389.73223 -0.057143707 -0.34717094 -0.074849246 0.25058906 -389.73223 0 887500 -389.73223 -389.73223 0.13445244 0.18103507 0.033165623 0.18915662 -389.73223 0 887600 -389.73223 -389.73223 0.00090675133 0.0035161411 -0.0012288668 0.00043297967 -389.73223 0 887700 -389.73223 -389.73223 3.7383587e-05 -1.7825852e-05 6.6807466e-05 6.3169148e-05 -389.73223 0 887719 -389.73223 -389.73223 -0.00034225506 0.00068066173 -0.00097824873 -0.00072917818 -389.73223 0 Loop time of 0.498055 on 1 procs for 622 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 = -389.720889727 -389.732234666 -389.732234666 Force two-norm initial, final = 1.4445 1.69363e-06 Force max component initial, final = 1.3701 1.17926e-06 Final line search alpha, max atom move = 1 1.17926e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40279 | 0.40279 | 0.40279 | 0.0 | 80.87 Neigh | 0.03457 | 0.03457 | 0.03457 | 0.0 | 6.94 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 3.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04439 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 887719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887719 -389.82866 -389.82866 -329.91738 -234.17646 154.49174 -910.06742 -389.82866 0 887800 -389.83558 -389.83558 -11.716307 -31.278953 -31.689104 27.819136 -389.83558 0 887900 -389.83577 -389.83577 -4.4204242 -1.7611102 -2.9790563 -8.521106 -389.83577 0 888000 -389.83577 -389.83577 1.2232034 2.9626083 -1.2772478 1.9842498 -389.83577 0 888100 -389.83577 -389.83577 0.15987797 -0.076113196 0.62547577 -0.069728674 -389.83577 0 888200 -389.83577 -389.83577 0.23563218 0.43068355 0.44762767 -0.17141469 -389.83577 0 888300 -389.83577 -389.83577 0.077746798 0.32517857 -0.21086406 0.11892589 -389.83577 0 888400 -389.83577 -389.83577 0.041488876 -0.33524035 0.19308156 0.26662542 -389.83577 0 888500 -389.83577 -389.83577 0.017767611 -0.073926499 -0.0036202973 0.13084963 -389.83577 0 888600 -389.83577 -389.83577 0.00026327899 9.8641818e-05 0.00060306819 8.8126962e-05 -389.83577 0 888700 -389.83577 -389.83577 2.2789776e-07 2.3367764e-06 -1.4342766e-06 -2.1880651e-07 -389.83577 0 888800 -389.83577 -389.83577 9.0096946e-08 1.0816768e-07 7.8486053e-08 8.3637107e-08 -389.83577 0 888880 -389.83577 -389.83577 1.2167394e-08 1.6995754e-08 1.1432272e-08 8.0741574e-09 -389.83577 0 Loop time of 0.888124 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.828662031 -389.835774796 -389.835774796 Force two-norm initial, final = 1.18987 2.87147e-11 Force max component initial, final = 1.09711 2.0481e-11 Final line search alpha, max atom move = 1 2.0481e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72951 | 0.72951 | 0.72951 | 0.0 | 82.14 Neigh | 0.049913 | 0.049913 | 0.049913 | 0.0 | 5.62 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 3.10 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.12 Other | | 0.07992 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 132 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 : 888880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888880 -389.90395 -389.90395 -216.03861 -286.8989 244.82789 -606.04481 -389.90395 0 888900 -389.9065 -389.9065 22.341156 -22.864393 101.50845 -11.620586 -389.9065 0 889000 -389.90701 -389.90701 -3.1324663 -6.8396395 9.8278376 -12.385597 -389.90701 0 889100 -389.90707 -389.90707 -1.3624298 -3.6916593 -2.0228587 1.6272285 -389.90707 0 889200 -389.90707 -389.90707 -0.25987664 -0.7382003 -0.28077015 0.23934052 -389.90707 0 889300 -389.90707 -389.90707 -0.050346085 -0.14099148 0.10367788 -0.11372466 -389.90707 0 889400 -389.90707 -389.90707 -0.03794832 -0.089358913 -0.014566584 -0.0099194628 -389.90707 0 889500 -389.90707 -389.90707 -0.019546182 -0.0074123733 -0.035663216 -0.015562957 -389.90707 0 889600 -389.90707 -389.90707 0.016872854 0.01930378 0.021467659 0.0098471221 -389.90707 0 889700 -389.90707 -389.90707 -0.00010958143 -0.00032412468 -0.00028708086 0.00028246126 -389.90707 0 889800 -389.90707 -389.90707 7.3937802e-08 1.8825318e-07 1.4137925e-07 -1.0781902e-07 -389.90707 0 889900 -389.90707 -389.90707 -4.8754961e-08 -5.2651626e-08 -8.1164573e-08 -1.2448683e-08 -389.90707 0 889917 -389.90707 -389.90707 -8.6598161e-10 2.2420138e-10 -1.2406355e-11 -2.8097398e-09 -389.90707 0 Loop time of 0.985012 on 1 procs for 1037 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.903952399 -389.907072758 -389.907072758 Force two-norm initial, final = 0.886135 7.69419e-12 Force max component initial, final = 0.730299 3.38607e-12 Final line search alpha, max atom move = 1 3.38607e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82354 | 0.82354 | 0.82354 | 0.0 | 83.61 Neigh | 0.046962 | 0.046962 | 0.046962 | 0.0 | 4.77 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 3.87 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.07518 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 889917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889917 -389.93871 -389.93871 -98.085336 -336.23908 316.33853 -274.35546 -389.93871 0 890000 -389.93941 -389.93941 2.5981243 3.7666101 9.6859335 -5.6581705 -389.93941 0 890100 -389.93941 -389.93941 -0.058277206 0.26394987 -0.7724722 0.33369071 -389.93941 0 890200 -389.93941 -389.93941 -0.25368504 -0.2775793 -0.88950919 0.40603337 -389.93941 0 890300 -389.93941 -389.93941 -0.0016441516 0.013362468 0.0034642788 -0.021759202 -389.93941 0 890373 -389.93941 -389.93941 -0.017563984 -0.026788567 -0.011472812 -0.014430573 -389.93941 0 Loop time of 0.399788 on 1 procs for 456 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.938713074 -389.939413277 -389.939413277 Force two-norm initial, final = 0.654163 4.07064e-05 Force max component initial, final = 0.405079 3.2277e-05 Final line search alpha, max atom move = 1 3.2277e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33026 | 0.33026 | 0.33026 | 0.0 | 82.61 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 6.15 Comm | 0.011905 | 0.011905 | 0.011905 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.11 Other | | 0.03251 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 890373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890373 -389.93451 -389.93451 15.858971 -353.2465 357.60974 43.213681 -389.93451 0 890400 -389.93464 -389.93464 -0.52964152 1.1500008 -1.799139 -0.93978638 -389.93464 0 890500 -389.93464 -389.93464 0.61049817 1.4990855 1.4045948 -1.0721858 -389.93464 0 890600 -389.93464 -389.93464 0.15978231 0.11475418 -0.2833942 0.64798695 -389.93464 0 890700 -389.93464 -389.93464 0.061618996 -0.015519839 0.1764947 0.023882129 -389.93464 0 890800 -389.93464 -389.93464 0.0020781534 0.036345604 -0.01320779 -0.016903354 -389.93464 0 890900 -389.93464 -389.93464 5.4444993e-06 6.7676886e-06 2.0635215e-06 7.5022879e-06 -389.93464 0 891000 -389.93464 -389.93464 -2.2978854e-08 -5.2434098e-08 3.9033389e-08 -5.5535852e-08 -389.93464 0 891062 -389.93464 -389.93464 -1.7063574e-08 -5.2410259e-08 -2.176385e-08 2.2983388e-08 -389.93464 0 Loop time of 0.765908 on 1 procs for 689 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.934514898 -389.934641461 -389.934641461 Force two-norm initial, final = 0.607929 7.95888e-11 Force max component initial, final = 0.430782 6.31519e-11 Final line search alpha, max atom move = 1 6.31519e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66618 | 0.66618 | 0.66618 | 0.0 | 86.98 Neigh | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.29 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.07864 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 891062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891062 -389.90083 -389.90083 120.1944 -319.59968 366.8208 313.36207 -389.90083 0 891100 -389.90159 -389.90159 33.031947 -0.97936127 67.837715 32.237488 -389.90159 0 891200 -389.90163 -389.90163 -0.033353061 -0.0065111232 -0.0032534036 -0.090294655 -389.90163 0 891300 -389.90163 -389.90163 -0.46937391 -0.54684511 -0.46062511 -0.40065151 -389.90163 0 891400 -389.90163 -389.90163 -0.10902039 -0.2082982 0.041036225 -0.1597992 -389.90163 0 891500 -389.90163 -389.90163 0.00043014293 -0.002294381 0.00092406227 0.0026607475 -389.90163 0 891600 -389.90163 -389.90163 2.1211224e-06 0.00019042398 -2.0352552e-05 -0.00016370806 -389.90163 0 891700 -389.90163 -389.90163 -3.75281e-06 3.6674641e-06 -2.8329812e-05 1.3403918e-05 -389.90163 0 891800 -389.90163 -389.90163 2.0194337e-08 3.6722674e-08 1.7031836e-08 6.8285027e-09 -389.90163 0 891815 -389.90163 -389.90163 8.3950447e-09 4.8830001e-10 1.567842e-08 9.0184136e-09 -389.90163 0 Loop time of 0.670237 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.900825054 -389.901626542 -389.901626542 Force two-norm initial, final = 0.704839 2.7998e-11 Force max component initial, final = 0.441884 1.88849e-11 Final line search alpha, max atom move = 1 1.88849e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56108 | 0.56108 | 0.56108 | 0.0 | 83.71 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 3.22 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 3.05 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.14 Other | | 0.06607 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 47 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 : 891815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891815 -389.85094 -389.85094 205.22943 -237.28007 349.50087 503.4675 -389.85094 0 891900 -389.85273 -389.85273 -23.848088 -16.759775 -28.00208 -26.78241 -389.85273 0 892000 -389.85274 -389.85274 0.56190637 2.4050613 2.7585365 -3.4778787 -389.85274 0 892100 -389.85274 -389.85274 -0.018905767 -0.12473069 0.16833561 -0.10032222 -389.85274 0 892200 -389.85274 -389.85274 0.00076105931 0.0058736105 -0.044207847 0.040617415 -389.85274 0 892300 -389.85274 -389.85274 0.014917647 0.018957984 0.016203544 0.0095914145 -389.85274 0 892328 -389.85274 -389.85274 0.0014217791 0.0039605942 0.010456005 -0.010151262 -389.85274 0 Loop time of 0.471399 on 1 procs for 513 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.850940099 -389.852740688 -389.852740688 Force two-norm initial, final = 0.807905 1.85377e-05 Force max component initial, final = 0.606569 1.2598e-05 Final line search alpha, max atom move = 1 1.2598e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38568 | 0.38568 | 0.38568 | 0.0 | 81.82 Neigh | 0.024745 | 0.024745 | 0.024745 | 0.0 | 5.25 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 3.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.04555 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892328 -389.79779 -389.79779 261.69347 -121.26157 314.80853 591.53344 -389.79779 0 892400 -389.80013 -389.80013 -10.130927 -3.9618762 -27.459093 1.0281883 -389.80013 0 892500 -389.80017 -389.80017 -1.4798922 -1.4587849 -3.4877013 0.50680948 -389.80017 0 892600 -389.80017 -389.80017 0.037317056 0.064124022 -0.097229998 0.14505715 -389.80017 0 892700 -389.80017 -389.80017 -0.27133417 -0.53219747 -0.10025148 -0.18155357 -389.80017 0 892777 -389.80017 -389.80017 -0.00022035978 -0.00046624458 -0.0010852806 0.0008904459 -389.80017 0 Loop time of 0.435125 on 1 procs for 449 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 = -389.797786325 -389.800167508 -389.800167508 Force two-norm initial, final = 0.840889 4.04619e-06 Force max component initial, final = 0.712826 1.30807e-06 Final line search alpha, max atom move = 1 1.30807e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34931 | 0.34931 | 0.34931 | 0.0 | 80.28 Neigh | 0.028391 | 0.028391 | 0.028391 | 0.0 | 6.52 Comm | 0.013982 | 0.013982 | 0.013982 | 0.0 | 3.21 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.12 Other | | 0.04282 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 62 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 : 892777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892777 -389.75134 -389.75134 291.96328 14.555998 270.8814 590.45246 -389.75134 0 892800 -389.75337 -389.75337 67.485952 -39.573745 175.36561 66.665988 -389.75337 0 892900 -389.75369 -389.75369 -8.9598258 1.1425868 -9.4747065 -18.547358 -389.75369 0 893000 -389.7537 -389.7537 -0.082390502 -1.1270673 0.9089587 -0.029062956 -389.7537 0 893100 -389.7537 -389.7537 0.031371986 0.0776828 0.086312772 -0.069879613 -389.7537 0 893200 -389.7537 -389.7537 0.0050445198 0.014319914 0.05247237 -0.051658724 -389.7537 0 893300 -389.7537 -389.7537 7.4632831e-05 -1.1962972e-06 0.00010022156 0.00012487323 -389.7537 0 893400 -389.7537 -389.7537 0.00016054213 0.00021998655 8.7899767e-05 0.00017374008 -389.7537 0 893425 -389.7537 -389.7537 -6.4567873e-06 -7.029995e-06 -4.2464871e-06 -8.0938799e-06 -389.7537 0 Loop time of 0.596438 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.751344504 -389.753704057 -389.753704057 Force two-norm initial, final = 0.803694 2.09176e-08 Force max component initial, final = 0.711731 9.75684e-09 Final line search alpha, max atom move = 1 9.75684e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 81.66 Neigh | 0.03085 | 0.03085 | 0.03085 | 0.0 | 5.17 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 3.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.13 Other | | 0.05863 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 893425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893425 -389.71833 -389.71833 294.83038 130.60928 219.15387 534.72799 -389.71833 0 893500 -389.7202 -389.7202 4.5503344 3.4961721 5.9162025 4.2386286 -389.7202 0 893600 -389.72024 -389.72024 0.58056393 0.29760883 1.1788147 0.26526831 -389.72024 0 893700 -389.72024 -389.72024 0.09378812 -0.25548561 0.11486744 0.42198253 -389.72024 0 893800 -389.72024 -389.72024 -0.28043383 -0.52514311 -0.91723105 0.60107267 -389.72024 0 893900 -389.72024 -389.72024 0.20015694 0.35206927 0.12719354 0.12120801 -389.72024 0 894000 -389.72024 -389.72024 -0.0018340379 0.033697984 -0.039193494 -6.6040315e-06 -389.72024 0 894100 -389.72024 -389.72024 0.0090733165 -0.0099280752 0.011447707 0.025700317 -389.72024 0 894200 -389.72024 -389.72024 0.00011572206 0.00027958563 0.00035636086 -0.00028878029 -389.72024 0 894300 -389.72024 -389.72024 3.9690028e-06 1.7395414e-05 9.8556384e-06 -1.5344044e-05 -389.72024 0 894400 -389.72024 -389.72024 7.6047544e-09 2.1567234e-08 1.9516702e-09 -7.0464069e-10 -389.72024 0 894437 -389.72024 -389.72024 5.7988827e-09 2.6052711e-09 4.4797617e-09 1.0311615e-08 -389.72024 0 Loop time of 0.942689 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.718333303 -389.720241169 -389.720241169 Force two-norm initial, final = 0.731429 1.66904e-11 Force max component initial, final = 0.644778 1.24348e-11 Final line search alpha, max atom move = 1 1.24348e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78463 | 0.78463 | 0.78463 | 0.0 | 83.23 Neigh | 0.034228 | 0.034228 | 0.034228 | 0.0 | 3.63 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 3.07 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.13 Other | | 0.09345 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 894437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894437 -389.70047 -389.70047 240.85718 141.03153 155.97459 425.5654 -389.70047 0 894500 -389.70158 -389.70158 1.6415802 -1.5955464 7.7744923 -1.2542054 -389.70158 0 894600 -389.7016 -389.7016 0.96380841 0.73789756 -0.1770423 2.33057 -389.7016 0 894700 -389.7016 -389.7016 0.39191372 1.0101974 0.042526582 0.12301722 -389.7016 0 894800 -389.7016 -389.7016 -0.034116099 -0.008795907 -0.13721086 0.043658475 -389.7016 0 894900 -389.7016 -389.7016 -0.058839647 -0.061980589 -0.14302781 0.028489459 -389.7016 0 895000 -389.7016 -389.7016 0.008844242 0.00404584 0.0068600147 0.015626871 -389.7016 0 895100 -389.7016 -389.7016 -0.0010272808 -0.0026385778 0.0038930531 -0.0043363178 -389.7016 0 895200 -389.7016 -389.7016 3.9240635e-06 0.00011360101 -0.00011776807 1.5939244e-05 -389.7016 0 895300 -389.7016 -389.7016 -5.7696734e-09 -1.1279636e-09 -9.9723674e-09 -6.2086891e-09 -389.7016 0 895400 -389.7016 -389.7016 -1.8214727e-08 -3.8577092e-08 1.5464332e-08 -3.1531422e-08 -389.7016 0 895413 -389.7016 -389.7016 2.8920084e-10 -5.2628488e-10 -5.5648183e-10 1.9503692e-09 -389.7016 0 Loop time of 0.923667 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 = -389.70046906 -389.701598914 -389.701598914 Force two-norm initial, final = 0.583937 5.11871e-12 Force max component initial, final = 0.513326 2.35274e-12 Final line search alpha, max atom move = 1 2.35274e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77005 | 0.77005 | 0.77005 | 0.0 | 83.37 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 3.48 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 3.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.13 Other | | 0.09204 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 895413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895413 -389.69199 -389.69199 142.43899 52.478656 87.617685 287.22064 -389.69199 0 895500 -389.69241 -389.69241 -3.1092884 -9.0144264 0.3261189 -0.63955767 -389.69241 0 895600 -389.69242 -389.69242 -0.27072015 -0.185545 -0.28339268 -0.34322276 -389.69242 0 895700 -389.69242 -389.69242 -0.059438651 -0.013978334 -0.10836351 -0.055974109 -389.69242 0 895800 -389.69242 -389.69242 -0.005631424 -0.0090970313 -0.025022974 0.017225733 -389.69242 0 895900 -389.69242 -389.69242 -5.018501e-05 8.0501397e-05 -0.00091568087 0.00068462445 -389.69242 0 896000 -389.69242 -389.69242 -4.6454274e-07 -1.810455e-06 -6.079581e-07 1.0247848e-06 -389.69242 0 896100 -389.69242 -389.69242 -3.9040643e-08 -1.6168268e-08 3.0177538e-08 -1.311312e-07 -389.69242 0 896154 -389.69242 -389.69242 6.9034125e-10 8.8296543e-08 -1.2906478e-10 -8.6096455e-08 -389.69242 0 Loop time of 0.66678 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691990683 -389.692418124 -389.692418124 Force two-norm initial, final = 0.373112 1.49998e-10 Force max component initial, final = 0.346549 1.0655e-10 Final line search alpha, max atom move = 1 1.0655e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55263 | 0.55263 | 0.55263 | 0.0 | 82.88 Neigh | 0.027252 | 0.027252 | 0.027252 | 0.0 | 4.09 Comm | 0.020579 | 0.020579 | 0.020579 | 0.0 | 3.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.13 Other | | 0.06529 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 896154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896154 -389.68575 -389.68575 70.026956 9.7754432 29.896126 170.4093 -389.68575 0 896200 -389.68585 -389.68585 0.83588161 3.6444758 1.1033596 -2.2401905 -389.68585 0 896300 -389.68585 -389.68585 0.20773311 0.035108371 -0.006473102 0.59456405 -389.68585 0 896400 -389.68585 -389.68585 0.15364941 0.39571196 -0.3644491 0.42968538 -389.68585 0 896500 -389.68585 -389.68585 0.045982675 0.25951799 -0.012253225 -0.10931674 -389.68585 0 896600 -389.68585 -389.68585 0.0025146745 0.0019916105 0.0027046044 0.0028478087 -389.68585 0 896621 -389.68585 -389.68585 -0.00016929179 0.00016041218 -0.00034553045 -0.00032275711 -389.68585 0 Loop time of 0.413199 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.685747451 -389.685852388 -389.685852388 Force two-norm initial, final = 0.210235 2.77824e-06 Force max component initial, final = 0.205643 6.35458e-07 Final line search alpha, max atom move = 1 6.35458e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34668 | 0.34668 | 0.34668 | 0.0 | 83.90 Neigh | 0.011572 | 0.011572 | 0.011572 | 0.0 | 2.80 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.05 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.14 Other | | 0.04165 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 896621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896621 -389.68155 -389.68155 12.681934 -10.92007 -22.152054 71.117927 -389.68155 0 896700 -389.68159 -389.68159 0.63008301 0.71584346 1.1687448 0.0056607705 -389.68159 0 896800 -389.68159 -389.68159 0.047823487 0.012682846 0.051244705 0.079542912 -389.68159 0 896900 -389.68159 -389.68159 0.0049354005 0.0059971648 0.011485104 -0.0026760668 -389.68159 0 897000 -389.68159 -389.68159 -2.2253787e-05 -0.0027164054 0.0028926653 -0.00024302124 -389.68159 0 897100 -389.68159 -389.68159 1.7894029e-05 2.0100545e-05 1.5557145e-05 1.8024396e-05 -389.68159 0 897200 -389.68159 -389.68159 9.5076487e-08 8.3276172e-08 9.3858418e-08 1.0809487e-07 -389.68159 0 897287 -389.68159 -389.68159 9.3950777e-09 1.3505689e-08 8.9024721e-09 5.7770723e-09 -389.68159 0 Loop time of 0.596334 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 = -389.681547646 -389.681591348 -389.681591348 Force two-norm initial, final = 0.0958469 2.20197e-11 Force max component initial, final = 0.0858298 1.63e-11 Final line search alpha, max atom move = 1 1.63e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5115 | 0.5115 | 0.5115 | 0.0 | 85.77 Neigh | 0.0044508 | 0.0044508 | 0.0044508 | 0.0 | 0.75 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.13 Other | | 0.06175 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 897287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897287 -389.68543 -389.68543 -52.229538 -72.500855 -76.028322 -8.1594371 -389.68543 0 897300 -389.68564 -389.68564 -2.8436991 -3.7632918 -1.1317365 -3.6360692 -389.68564 0 897400 -389.68565 -389.68565 0.12442041 -0.079957875 0.10654902 0.3466701 -389.68565 0 897500 -389.68565 -389.68565 0.18252932 -0.20310092 0.37532075 0.37536812 -389.68565 0 897600 -389.68565 -389.68565 0.23852979 0.17968336 0.53104534 0.0048606602 -389.68565 0 897700 -389.68565 -389.68565 0.0078114845 0.043051033 0.038111758 -0.057728338 -389.68565 0 897800 -389.68565 -389.68565 3.226775e-05 -0.00017982518 -2.6433431e-05 0.00030306186 -389.68565 0 897859 -389.68565 -389.68565 -6.4903028e-07 -4.7458544e-06 1.3498176e-06 1.448946e-06 -389.68565 0 Loop time of 0.507595 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 = -389.685426324 -389.685650615 -389.685650615 Force two-norm initial, final = 0.145551 1.16345e-08 Force max component initial, final = 0.0917573 5.72758e-09 Final line search alpha, max atom move = 1 5.72758e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43181 | 0.43181 | 0.43181 | 0.0 | 85.07 Neigh | 0.0080721 | 0.0080721 | 0.0080721 | 0.0 | 1.59 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.01 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.05164 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 897859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897859 -389.70205 -389.70205 -74.878538 -73.564239 -121.28858 -29.782799 -389.70205 0 897900 -389.70253 -389.70253 -1.4079595 -2.1407917 1.6177308 -3.7008176 -389.70253 0 898000 -389.70253 -389.70253 0.12689805 0.13538752 0.1896249 0.05568172 -389.70253 0 898100 -389.70253 -389.70253 0.036230763 0.12111545 -0.05273634 0.040313181 -389.70253 0 898200 -389.70253 -389.70253 -0.087852954 0.030664835 -0.041960918 -0.25226278 -389.70253 0 898293 -389.70253 -389.70253 -0.00048162613 0.0041957791 -0.00042960412 -0.0052110534 -389.70253 0 Loop time of 0.384441 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702045144 -389.702529879 -389.702529879 Force two-norm initial, final = 0.202427 9.08024e-06 Force max component initial, final = 0.14637 6.2881e-06 Final line search alpha, max atom move = 1 6.2881e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32539 | 0.32539 | 0.32539 | 0.0 | 84.64 Neigh | 0.0069735 | 0.0069735 | 0.0069735 | 0.0 | 1.81 Comm | 0.011866 | 0.011866 | 0.011866 | 0.0 | 3.09 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.03963 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 898293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898293 -389.72947 -389.72947 -35.102365 34.001153 -150.80305 11.494799 -389.72947 0 898300 -389.73 -389.73 7.3562853 1.6593009 -4.1696669 24.579222 -389.73 0 898400 -389.73004 -389.73004 -0.63600211 0.83181012 -1.5905735 -1.1492429 -389.73004 0 898500 -389.73004 -389.73004 0.051347233 -0.23248642 0.19500131 0.19152681 -389.73004 0 898600 -389.73004 -389.73004 0.013004269 0.028774138 0.0095162593 0.00072240901 -389.73004 0 898700 -389.73004 -389.73004 0.00019763816 0.00080887533 -0.00045529872 0.00023933786 -389.73004 0 898799 -389.73004 -389.73004 2.8489397e-07 6.5852516e-07 -1.1431732e-07 3.1047406e-07 -389.73004 0 Loop time of 0.457397 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.729465799 -389.730040717 -389.730040717 Force two-norm initial, final = 0.218652 9.35861e-10 Force max component initial, final = 0.181968 7.94549e-10 Final line search alpha, max atom move = 1 7.94549e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38687 | 0.38687 | 0.38687 | 0.0 | 84.58 Neigh | 0.0079913 | 0.0079913 | 0.0079913 | 0.0 | 1.75 Comm | 0.014182 | 0.014182 | 0.014182 | 0.0 | 3.10 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.13 Other | | 0.04767 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 898799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898799 -389.76139 -389.76139 18.463878 161.70243 -171.36472 65.053923 -389.76139 0 898800 -389.76142 -389.76142 -23.388128 -27.822442 -6.7658167 -35.576125 -389.76142 0 898900 -389.76192 -389.76192 0.039949111 0.26547106 -0.010978125 -0.1346456 -389.76192 0 899000 -389.76192 -389.76192 0.021502007 0.01877124 0.028582424 0.017152356 -389.76192 0 899100 -389.76192 -389.76192 -0.00066303256 0.00012639415 -0.00096600625 -0.0011494856 -389.76192 0 899200 -389.76192 -389.76192 8.8863053e-07 -1.7828893e-05 -6.06006e-06 2.6554844e-05 -389.76192 0 899300 -389.76192 -389.76192 3.2202621e-08 1.5156203e-07 8.1250789e-09 -6.3079246e-08 -389.76192 0 899319 -389.76192 -389.76192 1.3039277e-08 1.3061531e-08 1.298264e-08 1.307366e-08 -389.76192 0 Loop time of 0.448544 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.761387831 -389.761918197 -389.761918197 Force two-norm initial, final = 0.314282 2.92638e-11 Force max component initial, final = 0.206765 1.5774e-11 Final line search alpha, max atom move = 1 1.5774e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.381 | 0.381 | 0.381 | 0.0 | 84.94 Neigh | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 1.70 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 3.03 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04559 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 899319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899319 -389.7907 -389.7907 42.83915 237.54335 -190.01077 80.984867 -389.7907 0 899400 -389.7911 -389.7911 -0.0031551624 0.74629449 -0.37664999 -0.37910999 -389.7911 0 899500 -389.7911 -389.7911 0.01427672 0.14838697 -0.055320001 -0.050236808 -389.7911 0 899600 -389.7911 -389.7911 7.3150761e-05 -0.020690374 0.0026508281 0.018258999 -389.7911 0 899700 -389.7911 -389.7911 -0.00011940877 0.0014573779 -0.0020347131 0.00021910885 -389.7911 0 899734 -389.7911 -389.7911 -0.0026172282 -0.0033906507 -0.0021815975 -0.0022794365 -389.7911 0 Loop time of 0.372568 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.790701073 -389.7911027 -389.7911027 Force two-norm initial, final = 0.390621 5.59515e-06 Force max component initial, final = 0.286613 4.09055e-06 Final line search alpha, max atom move = 1 4.09055e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31977 | 0.31977 | 0.31977 | 0.0 | 85.83 Neigh | 0.002609 | 0.002609 | 0.002609 | 0.0 | 0.70 Comm | 0.011131 | 0.011131 | 0.011131 | 0.0 | 2.99 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.13 Other | | 0.03848 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 899734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899734 -389.81061 -389.81061 32.136853 254.63922 -207.77848 49.549819 -389.81061 0 899800 -389.81081 -389.81081 0.21486193 -1.2545723 0.30482585 1.5943323 -389.81081 0 899900 -389.81081 -389.81081 0.0048428871 -0.0026964285 0.014975043 0.0022500465 -389.81081 0 900000 -389.81081 -389.81081 -0.0081971498 -0.012915654 0.0048203087 -0.016496104 -389.81081 0 900100 -389.81081 -389.81081 -6.9915973e-06 -9.2710565e-06 -1.1461856e-05 -2.4187961e-07 -389.81081 0 900200 -389.81081 -389.81081 1.8711215e-07 -9.0985801e-07 -6.8378483e-07 2.1549793e-06 -389.81081 0 900251 -389.81081 -389.81081 2.942386e-08 4.3372941e-09 4.9997438e-08 3.3936848e-08 -389.81081 0 Loop time of 0.453909 on 1 procs for 517 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 = -389.810606105 -389.810812167 -389.810812167 Force two-norm initial, final = 0.405463 7.58484e-11 Force max component initial, final = 0.307249 6.03385e-11 Final line search alpha, max atom move = 1 6.03385e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3894 | 0.3894 | 0.3894 | 0.0 | 85.79 Neigh | 0.0029657 | 0.0029657 | 0.0029657 | 0.0 | 0.65 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 3.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.04718 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 900251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900251 -389.81444 -389.81444 4.7477176 229.99512 -220.96143 5.2094578 -389.81444 0 900300 -389.81449 -389.81449 0.00043927616 0.0040765571 0.004773155 -0.0075318836 -389.81449 0 900400 -389.81449 -389.81449 5.7442619e-05 4.741248e-05 0.0001546983 -2.9782922e-05 -389.81449 0 900417 -389.81449 -389.81449 -1.3623332e-05 -4.6925064e-06 1.4573583e-05 -5.0751072e-05 -389.81449 0 Loop time of 0.140607 on 1 procs for 166 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.814440534 -389.814492027 -389.814492027 Force two-norm initial, final = 0.38505 2.00785e-07 Force max component initial, final = 0.277519 6.12379e-08 Final line search alpha, max atom move = 1 6.12379e-08 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12165 | 0.12165 | 0.12165 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041401 | 0.0041401 | 0.0041401 | 0.0 | 2.94 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.13 Other | | 0.01459 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900417 -389.79576 -389.79576 -9.752584 183.44733 -222.49894 9.7938592 -389.79576 0 900500 -389.79596 -389.79596 0.17563521 -1.6319129 -0.033341951 2.1921605 -389.79596 0 900600 -389.79596 -389.79596 -0.27095879 -0.58430422 0.71144518 -0.94001732 -389.79596 0 900700 -389.79596 -389.79596 0.20351386 0.52412397 -0.28712512 0.37354273 -389.79596 0 900800 -389.79596 -389.79596 0.0019518454 -0.0080405223 0.0058091574 0.0080869011 -389.79596 0 900900 -389.79596 -389.79596 0.0014997482 -0.003768976 -0.0025323508 0.010800571 -389.79596 0 900985 -389.79596 -389.79596 -1.163221e-05 -1.3631016e-05 -4.54526e-06 -1.6720353e-05 -389.79596 0 Loop time of 0.491447 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 = -389.795762565 -389.795957953 -389.795957953 Force two-norm initial, final = 0.352893 6.89397e-08 Force max component initial, final = 0.268474 2.0175e-08 Final line search alpha, max atom move = 1 2.0175e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41663 | 0.41663 | 0.41663 | 0.0 | 84.78 Neigh | 0.0092804 | 0.0092804 | 0.0092804 | 0.0 | 1.89 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.14 Other | | 0.04998 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900985 -389.74964 -389.74964 13.063017 131.03514 -205.1267 113.28061 -389.74964 0 901000 -389.75068 -389.75068 6.2161134 15.089527 4.7585231 -1.1997099 -389.75068 0 901100 -389.75073 -389.75073 3.3306944 2.9306155 4.4960926 2.565375 -389.75073 0 901200 -389.75074 -389.75074 -1.0101518 -2.3212279 0.39044167 -1.0996692 -389.75074 0 901300 -389.75074 -389.75074 0.054076818 -0.3256501 -0.238686 0.72656656 -389.75074 0 901400 -389.75074 -389.75074 0.092065013 0.071200715 0.092186485 0.11280784 -389.75074 0 901500 -389.75074 -389.75074 0.0035231648 -0.0016802686 0.0062600962 0.0059896669 -389.75074 0 901600 -389.75074 -389.75074 3.0551167e-05 -9.2476962e-05 6.9121962e-05 0.0001150085 -389.75074 0 901700 -389.75074 -389.75074 -1.4646314e-07 -2.360393e-07 4.6289823e-08 -2.4963993e-07 -389.75074 0 901800 -389.75074 -389.75074 2.4827196e-08 1.1223244e-07 1.2913062e-08 -5.0663913e-08 -389.75074 0 901850 -389.75074 -389.75074 -6.1146031e-10 -9.450363e-10 -9.2836804e-10 3.9023417e-11 -389.75074 0 Loop time of 0.798457 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 = -389.749642052 -389.750735443 -389.750735443 Force two-norm initial, final = 0.35484 2.68442e-12 Force max component initial, final = 0.247515 1.14031e-12 Final line search alpha, max atom move = 1 1.14031e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67206 | 0.67206 | 0.67206 | 0.0 | 84.17 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 2.24 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 3.10 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.13 Other | | 0.08253 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901850 -389.6755 -389.6755 84.115967 90.751886 -165.22425 326.82027 -389.6755 0 901900 -389.67862 -389.67862 -70.179766 -10.719424 -119.58555 -80.234325 -389.67862 0 902000 -389.67866 -389.67866 -1.5224697 -1.6440668 -4.7387082 1.8153661 -389.67866 0 902100 -389.67867 -389.67867 0.32393708 1.5451109 -1.6826031 1.1093035 -389.67867 0 902200 -389.67867 -389.67867 0.42291277 0.89324516 -0.098680193 0.47417334 -389.67867 0 902300 -389.67867 -389.67867 -0.067567318 -0.092246879 -0.052734156 -0.057720918 -389.67867 0 902400 -389.67867 -389.67867 -5.218621e-05 -5.1030519e-05 -0.00013356299 2.8034875e-05 -389.67867 0 902500 -389.67867 -389.67867 -6.5072953e-06 -1.984428e-06 -1.7157327e-05 -3.8013121e-07 -389.67867 0 902600 -389.67867 -389.67867 -2.0282083e-08 1.6240792e-08 -5.4513447e-08 -2.2573593e-08 -389.67867 0 902700 -389.67867 -389.67867 -9.103388e-10 -1.4677103e-09 -1.1399624e-09 -1.2334367e-10 -389.67867 0 902726 -389.67867 -389.67867 5.1957325e-12 -6.2046532e-10 1.91399e-09 -1.2779375e-09 -389.67867 0 Loop time of 0.811864 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 = -389.675498343 -389.678665412 -389.678665412 Force two-norm initial, final = 0.515311 3.30869e-12 Force max component initial, final = 0.394384 2.31026e-12 Final line search alpha, max atom move = 1 2.31026e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66779 | 0.66779 | 0.66779 | 0.0 | 82.25 Neigh | 0.034178 | 0.034178 | 0.034178 | 0.0 | 4.21 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 3.18 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.13 Other | | 0.08284 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 902726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902726 -389.57973 -389.57973 197.12274 83.57681 -105.38684 613.17826 -389.57973 0 902800 -389.586 -389.586 -2.8743897 -10.977871 -12.261358 14.616061 -389.586 0 902900 -389.58606 -389.58606 4.6699767 10.092267 4.9564804 -1.0388177 -389.58606 0 903000 -389.58607 -389.58607 -0.14181395 2.7612805 0.28375337 -3.4704757 -389.58607 0 903100 -389.58607 -389.58607 0.070525807 0.22275626 0.021745484 -0.032924321 -389.58607 0 903200 -389.58607 -389.58607 0.10349813 0.13315394 0.058509001 0.11883145 -389.58607 0 903300 -389.58607 -389.58607 -0.09051737 -0.012702839 -0.082438111 -0.17641116 -389.58607 0 903400 -389.58607 -389.58607 -0.006082398 -0.0086596763 -0.0058280827 -0.0037594349 -389.58607 0 903500 -389.58607 -389.58607 0.00013822468 -0.00084950867 -0.0017332205 0.0029974031 -389.58607 0 903600 -389.58607 -389.58607 2.0978975e-07 3.2884084e-06 -2.0932439e-06 -5.657952e-07 -389.58607 0 903636 -389.58607 -389.58607 -6.2140878e-08 -2.0190496e-07 8.616654e-08 -7.0684217e-08 -389.58607 0 Loop time of 0.850724 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.57973479 -389.586066684 -389.586066684 Force two-norm initial, final = 0.826895 5.37281e-10 Force max component initial, final = 0.74008 2.43781e-10 Final line search alpha, max atom move = 1 2.43781e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69208 | 0.69208 | 0.69208 | 0.0 | 81.35 Neigh | 0.042572 | 0.042572 | 0.042572 | 0.0 | 5.00 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 3.24 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.13 Other | | 0.08711 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 903636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903636 -389.47522 -389.47522 315.90193 109.41355 -38.868042 877.16027 -389.47522 0 903700 -389.48448 -389.48448 3.4858955 5.5133625 3.8158112 1.1285129 -389.48448 0 903800 -389.48472 -389.48472 1.9798971 0.075000636 -2.5219014 8.386592 -389.48472 0 903900 -389.48472 -389.48472 -0.081122038 0.68457545 -0.10742494 -0.82051662 -389.48472 0 904000 -389.48472 -389.48472 0.0084188512 -0.11889553 0.20907392 -0.064921841 -389.48472 0 904042 -389.48472 -389.48472 -0.0058141092 -0.01851918 0.00018808912 0.0008887635 -389.48472 0 Loop time of 0.398515 on 1 procs for 406 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 = -389.475216044 -389.484723734 -389.484723734 Force two-norm initial, final = 1.13887 3.80652e-05 Force max component initial, final = 1.05907 2.23717e-05 Final line search alpha, max atom move = 1 2.23717e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30391 | 0.30391 | 0.30391 | 0.0 | 76.26 Neigh | 0.043834 | 0.043834 | 0.043834 | 0.0 | 11.00 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 3.44 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.12 Other | | 0.03646 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 111 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 : 904042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904042 -389.37549 -389.37549 374.36536 115.10043 4.4124314 1003.5832 -389.37549 0 904100 -389.38593 -389.38593 20.778447 40.702033 2.5461025 19.087206 -389.38593 0 904200 -389.38628 -389.38628 3.8900759 7.4462272 -1.4238071 5.6478075 -389.38628 0 904300 -389.38628 -389.38628 -0.10650122 -0.56532921 0.29868115 -0.052855598 -389.38628 0 904400 -389.38629 -389.38629 0.031969119 -0.099381039 0.10891862 0.086369775 -389.38629 0 904500 -389.38629 -389.38629 -0.040958581 -0.064163358 0.079736032 -0.13844842 -389.38629 0 904600 -389.38629 -389.38629 -0.0048908437 -0.00065421419 0.0036355814 -0.017653898 -389.38629 0 904700 -389.38629 -389.38629 0.010430769 0.0103484 0.011410705 0.0095332018 -389.38629 0 904800 -389.38629 -389.38629 0.00037889946 0.0012900998 0.0011494702 -0.0013028716 -389.38629 0 904900 -389.38629 -389.38629 9.3236186e-06 -5.0889748e-06 1.7383151e-05 1.567668e-05 -389.38629 0 905000 -389.38629 -389.38629 1.5483827e-08 -4.1506287e-08 4.9872185e-08 3.8085583e-08 -389.38629 0 905081 -389.38629 -389.38629 5.3807855e-09 4.5463848e-09 8.5892325e-09 3.0067391e-09 -389.38629 0 Loop time of 0.970227 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375488144 -389.386285148 -389.386285148 Force two-norm initial, final = 1.28912 1.38641e-11 Force max component initial, final = 1.21235 1.03818e-11 Final line search alpha, max atom move = 1 1.03818e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79463 | 0.79463 | 0.79463 | 0.0 | 81.90 Neigh | 0.045707 | 0.045707 | 0.045707 | 0.0 | 4.71 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 3.16 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.13 Other | | 0.09774 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 107 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 : 905081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905081 -389.28602 -389.28602 323.28978 19.48995 -7.7559844 958.13538 -389.28602 0 905100 -389.29442 -389.29442 15.288464 -46.706584 57.412621 35.159354 -389.29442 0 905200 -389.29557 -389.29557 -0.50375557 0.080803289 0.4092077 -2.0012777 -389.29557 0 905300 -389.29559 -389.29559 -2.1346471 -0.14216648 -3.8760079 -2.3857668 -389.29559 0 905400 -389.29559 -389.29559 0.12048 0.10648123 0.22663541 0.028323371 -389.29559 0 905500 -389.29559 -389.29559 0.0035005344 0.022398214 0.3790391 -0.39093571 -389.29559 0 905567 -389.29559 -389.29559 0.0049207692 -0.0033952322 -0.010046091 0.028203631 -389.29559 0 Loop time of 0.479213 on 1 procs for 486 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286024414 -389.295589262 -389.295589262 Force two-norm initial, final = 1.22304 5.32304e-05 Force max component initial, final = 1.15814 3.40911e-05 Final line search alpha, max atom move = 1 3.40911e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37518 | 0.37518 | 0.37518 | 0.0 | 78.29 Neigh | 0.041156 | 0.041156 | 0.041156 | 0.0 | 8.59 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 3.31 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.12 Other | | 0.04634 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 905567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905567 -389.20372 -389.20372 225.91349 -131.29198 -45.737253 854.76971 -389.20372 0 905600 -389.21066 -389.21066 -21.851905 -158.22916 70.914778 21.758664 -389.21066 0 905700 -389.21131 -389.21131 0.28152004 0.74150653 0.18975916 -0.086705575 -389.21131 0 905800 -389.21132 -389.21132 0.07834956 1.0531079 2.1784524 -2.9965117 -389.21132 0 905900 -389.21132 -389.21132 -0.28481425 -0.61897037 -0.97957287 0.74410049 -389.21132 0 906000 -389.21132 -389.21132 -0.040512126 0.064453539 -0.35369087 0.16770095 -389.21132 0 906100 -389.21132 -389.21132 -0.012160928 0.12884088 -0.078777883 -0.086545778 -389.21132 0 906200 -389.21132 -389.21132 -0.10420744 -0.10083927 -0.084969494 -0.12681356 -389.21132 0 906300 -389.21132 -389.21132 -0.03277114 -0.0092342222 -0.0068186429 -0.082260555 -389.21132 0 906400 -389.21132 -389.21132 -0.0029622089 -0.0025769431 -0.0026278751 -0.0036818084 -389.21132 0 906500 -389.21132 -389.21132 -9.6279612e-06 -1.3681772e-05 -4.2213106e-06 -1.0980801e-05 -389.21132 0 906583 -389.21132 -389.21132 4.8083914e-09 -4.5207834e-08 4.4233017e-08 1.5399992e-08 -389.21132 0 Loop time of 0.969341 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 = -389.203720044 -389.211321852 -389.211321852 Force two-norm initial, final = 1.10386 2.34135e-10 Force max component initial, final = 1.03375 5.4703e-11 Final line search alpha, max atom move = 1 5.4703e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78906 | 0.78906 | 0.78906 | 0.0 | 81.40 Neigh | 0.052114 | 0.052114 | 0.052114 | 0.0 | 5.38 Comm | 0.030771 | 0.030771 | 0.030771 | 0.0 | 3.17 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.13 Other | | 0.0959 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 906583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906583 -389.21485 -389.21485 5.173999 -4.8665368 29.918313 -9.5297792 -389.21485 0 906600 -389.21485 -389.21485 4.9013747 7.121586 7.787799 -0.20526076 -389.21485 0 906700 -389.21485 -389.21485 0.06687181 0.092094581 0.077696944 0.030823904 -389.21485 0 906800 -389.21485 -389.21485 -0.030341893 -0.042563013 -0.085071207 0.036608542 -389.21485 0 906898 -389.21485 -389.21485 -0.0030367223 -0.0091297491 -0.0020796165 0.0020991986 -389.21485 0 Loop time of 0.28768 on 1 procs for 315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214849297 -389.214854242 -389.214854242 Force two-norm initial, final = 0.0396273 1.16466e-05 Force max component initial, final = 0.0361981 1.10461e-05 Final line search alpha, max atom move = 1 1.10461e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24679 | 0.24679 | 0.24679 | 0.0 | 85.79 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.69 Comm | 0.0086436 | 0.0086436 | 0.0086436 | 0.0 | 3.00 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.14 Other | | 0.0298 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906898 -389.13036 -389.13036 186.55553 -181.99779 -32.227841 773.89223 -389.13036 0 906900 -389.13068 -389.13068 124.71745 244.35815 199.37979 -69.58559 -389.13068 0 907000 -389.13657 -389.13657 1.9702022 2.8490034 -0.4272333 3.4888366 -389.13657 0 907100 -389.13658 -389.13658 -0.81543919 -1.5597555 -0.17696225 -0.70959981 -389.13658 0 907200 -389.13658 -389.13658 -1.5791471 -0.2097883 -1.2183369 -3.309316 -389.13658 0 907300 -389.13658 -389.13658 1.1778622 -0.99907234 3.0425328 1.490126 -389.13658 0 907400 -389.13658 -389.13658 -0.036810164 -0.019118316 0.1606332 -0.25194537 -389.13658 0 907500 -389.13658 -389.13658 0.026113211 0.022699554 0.039696649 0.01594343 -389.13658 0 907600 -389.13658 -389.13658 0.00042269682 0.0003658423 0.00036116198 0.00054108618 -389.13658 0 907700 -389.13658 -389.13658 3.9801293e-06 1.2148578e-05 5.3372968e-06 -5.5454874e-06 -389.13658 0 907734 -389.13658 -389.13658 1.6793372e-07 1.7689047e-07 1.3062647e-07 1.9628421e-07 -389.13658 0 Loop time of 0.763083 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 = -389.130361027 -389.136578947 -389.136578947 Force two-norm initial, final = 1.01149 4.20976e-10 Force max component initial, final = 0.93633 2.37466e-10 Final line search alpha, max atom move = 1 2.37466e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62688 | 0.62688 | 0.62688 | 0.0 | 82.15 Neigh | 0.035122 | 0.035122 | 0.035122 | 0.0 | 4.60 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 3.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.12 Other | | 0.07586 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 907734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907734 -389.06085 -389.06085 194.31239 -138.88794 13.347266 708.47783 -389.06085 0 907800 -389.0659 -389.0659 -20.361066 -106.94535 -55.92875 101.7909 -389.0659 0 907900 -389.06606 -389.06606 5.4180359 4.987626 8.7686873 2.4977943 -389.06606 0 908000 -389.06606 -389.06606 -0.95126495 -0.63613076 1.5048389 -3.722503 -389.06606 0 908100 -389.06606 -389.06606 0.038415916 -0.036944229 0.26337808 -0.1111861 -389.06606 0 908200 -389.06606 -389.06606 0.022374908 0.052104283 0.026100321 -0.01107988 -389.06606 0 Loop time of 0.465741 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060845451 -389.066060095 -389.066060095 Force two-norm initial, final = 0.917193 7.28629e-05 Force max component initial, final = 0.857518 6.30972e-05 Final line search alpha, max atom move = 1 6.30972e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 78.07 Neigh | 0.041944 | 0.041944 | 0.041944 | 0.0 | 9.01 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 3.32 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.0441 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 908200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908200 -389.00238 -389.00238 211.85616 -55.845 57.353041 634.06044 -389.00238 0 908300 -389.00657 -389.00657 -7.0266803 -13.088755 -7.9095858 -0.081699704 -389.00657 0 908400 -389.0066 -389.0066 1.4130009 -0.50647689 1.4896912 3.2557884 -389.0066 0 908500 -389.0066 -389.0066 1.312765 0.21319871 1.215456 2.5096404 -389.0066 0 908600 -389.0066 -389.0066 -0.16968716 -0.40696429 0.33402144 -0.43611863 -389.0066 0 908700 -389.0066 -389.0066 0.1757279 -0.21168646 0.29622966 0.4426405 -389.0066 0 908800 -389.0066 -389.0066 -0.24564193 -0.023421357 -0.21047708 -0.50302736 -389.0066 0 908900 -389.0066 -389.0066 0.027522899 0.044681063 -0.1388564 0.17674403 -389.0066 0 909000 -389.0066 -389.0066 -0.0045154651 -0.0032853749 -0.0070720757 -0.0031889446 -389.0066 0 909100 -389.0066 -389.0066 -0.00028804978 -0.0010391039 -0.00028938357 0.00046433813 -389.0066 0 909200 -389.0066 -389.0066 -6.65159e-06 -4.2215458e-06 -2.0282813e-05 4.549589e-06 -389.0066 0 909216 -389.0066 -389.0066 3.4066563e-06 6.4508254e-06 -1.9126781e-06 5.6818215e-06 -389.0066 0 Loop time of 0.925636 on 1 procs for 1016 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002379606 -389.006603842 -389.006603842 Force two-norm initial, final = 0.811348 1.1114e-08 Force max component initial, final = 0.767761 7.81476e-09 Final line search alpha, max atom move = 1 7.81476e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75364 | 0.75364 | 0.75364 | 0.0 | 81.42 Neigh | 0.048058 | 0.048058 | 0.048058 | 0.0 | 5.19 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 3.24 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.13 Other | | 0.09263 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 909216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909216 -388.95723 -388.95723 208.35181 15.757979 72.715448 536.58201 -388.95723 0 909300 -388.9603 -388.9603 -0.085707609 -3.7117714 3.8229399 -0.36829128 -388.9603 0 909400 -388.96034 -388.96034 -0.34573079 -0.36152046 -2.9000614 2.2243895 -388.96034 0 909500 -388.96034 -388.96034 -0.12447416 -0.0033002556 -0.030523946 -0.33959828 -388.96034 0 909600 -388.96034 -388.96034 -0.00041328997 -0.0069417105 -0.0028374014 0.008539242 -388.96034 0 909700 -388.96034 -388.96034 0.00091561506 0.00073660044 0.001421583 0.00058866174 -388.96034 0 909800 -388.96034 -388.96034 -9.6638496e-07 -6.2440384e-07 -3.7468807e-07 -1.900063e-06 -388.96034 0 909811 -388.96034 -388.96034 -1.3197503e-07 -3.0806121e-08 -5.6062243e-08 -3.0905674e-07 -388.96034 0 Loop time of 0.570366 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 = -388.957228574 -388.96034073 -388.96034073 Force two-norm initial, final = 0.687101 1.70637e-09 Force max component initial, final = 0.650008 4.01615e-10 Final line search alpha, max atom move = 1 4.01615e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45542 | 0.45542 | 0.45542 | 0.0 | 79.85 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 6.62 Comm | 0.018633 | 0.018633 | 0.018633 | 0.0 | 3.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.13 Other | | 0.05769 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 909811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909811 -388.92593 -388.92593 191.23376 78.765641 66.023889 428.91174 -388.92593 0 909900 -388.92796 -388.92796 5.8302786 24.949053 1.9701535 -9.4283702 -388.92796 0 910000 -388.92799 -388.92799 -1.4725106 -0.55482726 -2.5447528 -1.3179516 -388.92799 0 910100 -388.92799 -388.92799 1.4204984 0.87316875 1.2641226 2.1242038 -388.92799 0 910200 -388.92799 -388.92799 -0.06480907 -0.38289369 0.34946167 -0.16099519 -388.92799 0 910300 -388.92799 -388.92799 -0.0055769463 -0.002130075 -0.024634068 0.010033304 -388.92799 0 910400 -388.92799 -388.92799 -0.00039093326 0.00071835993 -0.00034105583 -0.0015501039 -388.92799 0 910500 -388.92799 -388.92799 -0.00095611559 -0.0020735502 -0.0007222012 -7.2595409e-05 -388.92799 0 910600 -388.92799 -388.92799 4.2512195e-06 -5.7709497e-06 6.4526286e-06 1.207198e-05 -388.92799 0 910604 -388.92799 -388.92799 -4.1573396e-07 -3.8755535e-07 4.3173985e-09 -8.6396393e-07 -388.92799 0 Loop time of 0.706731 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925925073 -388.927992155 -388.927992155 Force two-norm initial, final = 0.558396 1.708e-09 Force max component initial, final = 0.519793 1.04711e-09 Final line search alpha, max atom move = 1 1.04711e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57772 | 0.57772 | 0.57772 | 0.0 | 81.75 Neigh | 0.036079 | 0.036079 | 0.036079 | 0.0 | 5.11 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 3.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.06927 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 910604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910604 -388.90804 -388.90804 162.61206 125.5056 47.295645 315.03493 -388.90804 0 910700 -388.90919 -388.90919 21.647704 66.755241 1.5312856 -3.3434149 -388.90919 0 910800 -388.90921 -388.90921 0.14673892 0.11116813 0.13605108 0.19299754 -388.90921 0 910900 -388.90921 -388.90921 0.0066977593 0.28080203 -0.15217487 -0.10853388 -388.90921 0 911000 -388.90921 -388.90921 -0.016117795 -0.045716108 -0.029753106 0.027115829 -388.90921 0 911100 -388.90921 -388.90921 -0.0010557259 -0.0023269964 -0.0049766109 0.0041364295 -388.90921 0 911143 -388.90921 -388.90921 8.7758103e-05 0.00029179764 -2.7148863e-05 -1.3744695e-06 -388.90921 0 Loop time of 0.493955 on 1 procs for 539 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908041796 -388.909207512 -388.909207512 Force two-norm initial, final = 0.4317 4.88661e-07 Force max component initial, final = 0.381928 3.53836e-07 Final line search alpha, max atom move = 1 3.53836e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39665 | 0.39665 | 0.39665 | 0.0 | 80.30 Neigh | 0.032769 | 0.032769 | 0.032769 | 0.0 | 6.63 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.25 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.13 Other | | 0.04775 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 911143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911143 -388.90084 -388.90084 109.23318 113.20144 23.800009 190.6981 -388.90084 0 911200 -388.90127 -388.90127 4.2690247 3.6769014 3.7655834 5.3645891 -388.90127 0 911300 -388.90129 -388.90129 -0.60253388 0.38408756 -1.2992608 -0.89242846 -388.90129 0 911400 -388.90129 -388.90129 0.22178329 0.52221268 0.031489939 0.11164725 -388.90129 0 911500 -388.90129 -388.90129 -1.1773708 -1.0816239 -1.2844852 -1.1660031 -388.90129 0 911600 -388.90129 -388.90129 0.0033759265 0.016351033 -0.0025060045 -0.0037172495 -388.90129 0 911700 -388.90129 -388.90129 -0.0010011755 -0.0017829137 0.0015510447 -0.0027716574 -388.90129 0 911800 -388.90129 -388.90129 0.00089848878 0.0064828879 -0.0027998828 -0.00098753874 -388.90129 0 911900 -388.90129 -388.90129 -1.1478627e-05 -0.00010856797 0.00023369476 -0.00015956268 -388.90129 0 912000 -388.90129 -388.90129 -8.8287315e-08 -7.759229e-08 -8.9697686e-08 -9.757197e-08 -388.90129 0 912080 -388.90129 -388.90129 1.5920311e-09 -2.6183533e-09 -1.4039856e-09 8.7984321e-09 -388.90129 0 Loop time of 0.83853 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 = -388.900842266 -388.901286141 -388.901286141 Force two-norm initial, final = 0.27988 1.39733e-11 Force max component initial, final = 0.231259 1.06704e-11 Final line search alpha, max atom move = 1 1.06704e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71119 | 0.71119 | 0.71119 | 0.0 | 84.81 Neigh | 0.013425 | 0.013425 | 0.013425 | 0.0 | 1.60 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 3.06 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.14 Other | | 0.08696 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 912080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912080 -388.89941 -388.89941 36.485073 45.039081 1.2228502 63.193288 -388.89941 0 912100 -388.89945 -388.89945 -32.96363 -42.79892 -40.198111 -15.893859 -388.89945 0 912200 -388.89946 -388.89946 -1.430712 -0.54954618 -1.7846692 -1.9579205 -388.89946 0 912300 -388.89946 -388.89946 -0.83514169 -0.52323496 -1.1289533 -0.85323678 -388.89946 0 912400 -388.89946 -388.89946 -0.73616112 -1.2378233 -0.91495263 -0.055707445 -388.89946 0 912500 -388.89946 -388.89946 -0.018296305 -0.09190167 -0.00024677255 0.037259528 -388.89946 0 912600 -388.89946 -388.89946 -0.00036711144 -2.312715e-05 -0.00078158413 -0.00029662305 -388.89946 0 912700 -388.89946 -388.89946 -0.00015510765 -0.00019657972 -8.7972267e-05 -0.00018077096 -388.89946 0 912800 -388.89946 -388.89946 7.0524817e-06 6.5180929e-06 6.2709745e-06 8.3683777e-06 -388.89946 0 912900 -388.89946 -388.89946 -2.7480845e-09 -3.2116231e-09 -3.0601297e-09 -1.9725008e-09 -388.89946 0 912913 -388.89946 -388.89946 7.5440772e-10 1.4138789e-08 -9.1184256e-09 -2.7571399e-09 -388.89946 0 Loop time of 0.746915 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89941131 -388.89946134 -388.89946134 Force two-norm initial, final = 0.0970863 2.10756e-11 Force max component initial, final = 0.076649 1.715e-11 Final line search alpha, max atom move = 1 1.715e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63479 | 0.63479 | 0.63479 | 0.0 | 84.99 Neigh | 0.012195 | 0.012195 | 0.012195 | 0.0 | 1.63 Comm | 0.022555 | 0.022555 | 0.022555 | 0.0 | 3.02 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.13 Other | | 0.0762 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 912913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912913 -388.90109 -388.90109 -32.177742 -21.642257 -19.030426 -55.860542 -388.90109 0 913000 -388.90113 -388.90113 -2.5300288 0.47260164 -4.9587056 -3.1039825 -388.90113 0 913100 -388.90113 -388.90113 -0.002473385 0.017266945 -0.015292626 -0.009394473 -388.90113 0 913200 -388.90113 -388.90113 -0.0083544222 -0.0087097433 -0.0095739149 -0.0067796084 -388.90113 0 913300 -388.90113 -388.90113 -0.00037506093 -0.00040319526 -0.00042646661 -0.00029552093 -388.90113 0 913400 -388.90113 -388.90113 -9.3572257e-08 4.1292929e-07 3.7349789e-07 -1.0671439e-06 -388.90113 0 913500 -388.90113 -388.90113 1.5392707e-09 -4.2483012e-09 1.2426266e-08 -3.5601523e-09 -388.90113 0 913540 -388.90113 -388.90113 -2.747532e-10 -2.3878459e-09 5.3427169e-09 -3.7791307e-09 -388.90113 0 Loop time of 0.571186 on 1 procs for 627 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90108871 -388.90112968 -388.90112968 Force two-norm initial, final = 0.0791998 1.02661e-11 Force max component initial, final = 0.0677593 6.48043e-12 Final line search alpha, max atom move = 1 6.48043e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 84.20 Neigh | 0.013506 | 0.013506 | 0.013506 | 0.0 | 2.36 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 3.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.05844 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 913540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913540 -388.90835 -388.90835 -101.07745 -83.978849 -38.318715 -180.93477 -388.90835 0 913600 -388.90875 -388.90875 3.0734021 2.7339751 3.3508466 3.1353845 -388.90875 0 913700 -388.90876 -388.90876 -0.13755638 -0.36878649 0.13097427 -0.17485693 -388.90876 0 913800 -388.90876 -388.90876 -0.20032869 -0.43666654 -0.061834205 -0.10248534 -388.90876 0 913900 -388.90876 -388.90876 -0.0065036649 -0.0027919532 -0.028660559 0.011941517 -388.90876 0 914000 -388.90876 -388.90876 0.0022433982 0.026797121 0.094146372 -0.1142133 -388.90876 0 914100 -388.90876 -388.90876 6.0357483e-05 -0.00060576866 0.00071246477 7.4376339e-05 -388.90876 0 914200 -388.90876 -388.90876 7.5618003e-06 6.5703994e-06 8.9414177e-06 7.1735837e-06 -388.90876 0 914300 -388.90876 -388.90876 -5.1617005e-08 -3.3813081e-07 -1.9431711e-07 3.775969e-07 -388.90876 0 914389 -388.90876 -388.90876 -6.4363405e-09 -2.7157844e-09 -9.463459e-09 -7.1297781e-09 -388.90876 0 Loop time of 0.755106 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 = -388.908345026 -388.908762233 -388.908762233 Force two-norm initial, final = 0.255242 1.9676e-11 Force max component initial, final = 0.219462 1.14765e-11 Final line search alpha, max atom move = 1 1.14765e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63165 | 0.63165 | 0.63165 | 0.0 | 83.65 Neigh | 0.022858 | 0.022858 | 0.022858 | 0.0 | 3.03 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 3.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.13 Other | | 0.07623 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 914389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914389 -388.92606 -388.92606 -156.28428 -104.8329 -57.488872 -306.53108 -388.92606 0 914400 -388.92688 -388.92688 -34.189945 -8.4599177 -63.159947 -30.94997 -388.92688 0 914500 -388.9272 -388.9272 -2.8762795 -11.625995 9.2143942 -6.2172382 -388.9272 0 914600 -388.9272 -388.9272 0.54708618 1.7808234 0.79188475 -0.93144956 -388.9272 0 914700 -388.9272 -388.9272 -0.31601001 -0.17754602 -0.30671442 -0.46376959 -388.9272 0 914800 -388.9272 -388.9272 -0.042426608 -0.11438339 -0.23178281 0.21888638 -388.9272 0 914900 -388.9272 -388.9272 0.00027223794 -0.0015801547 -5.3186116e-05 0.0024500547 -388.9272 0 915000 -388.9272 -388.9272 6.069634e-05 6.9897004e-05 6.4011258e-05 4.818076e-05 -388.9272 0 915100 -388.9272 -388.9272 -6.2972047e-07 -6.8543122e-07 -6.8840534e-07 -5.1532484e-07 -388.9272 0 915200 -388.9272 -388.9272 3.7602972e-08 1.0138342e-09 2.6521681e-08 8.5273401e-08 -388.9272 0 915261 -388.9272 -388.9272 3.2294861e-09 1.1520907e-08 -1.1732983e-08 9.9005337e-09 -388.9272 0 Loop time of 0.795992 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.926058878 -388.927204737 -388.927204737 Force two-norm initial, final = 0.413866 2.97981e-11 Force max component initial, final = 0.371732 1.42246e-11 Final line search alpha, max atom move = 1 1.42246e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66261 | 0.66261 | 0.66261 | 0.0 | 83.24 Neigh | 0.025783 | 0.025783 | 0.025783 | 0.0 | 3.24 Comm | 0.024878 | 0.024878 | 0.024878 | 0.0 | 3.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.13 Other | | 0.08147 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 915261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915261 -388.95723 -388.95723 -184.61541 -68.026949 -74.236929 -411.58234 -388.95723 0 915300 -388.95908 -388.95908 42.475056 40.703286 49.21686 37.505023 -388.95908 0 915400 -388.95922 -388.95922 1.7454737 5.5728459 -5.3544909 5.0180661 -388.95922 0 915500 -388.95922 -388.95922 1.3281058 -1.942093 3.7539251 2.1724851 -388.95922 0 915600 -388.95922 -388.95922 0.027667515 -0.041264939 0.055493459 0.068774026 -388.95922 0 915623 -388.95922 -388.95922 -0.032131378 -0.043382908 -0.021965608 -0.031045618 -388.95922 0 Loop time of 0.373664 on 1 procs for 362 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957229856 -388.959222575 -388.959222575 Force two-norm initial, final = 0.53456 7.63038e-05 Force max component initial, final = 0.498977 5.25772e-05 Final line search alpha, max atom move = 1 5.25772e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28333 | 0.28333 | 0.28333 | 0.0 | 75.82 Neigh | 0.041673 | 0.041673 | 0.041673 | 0.0 | 11.15 Comm | 0.012888 | 0.012888 | 0.012888 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.12 Other | | 0.03525 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915623 -389.00176 -389.00176 -190.52152 -2.5436414 -83.951177 -485.06974 -389.00176 0 915700 -389.00451 -389.00451 8.2705176 0.31901853 21.423524 3.0690101 -389.00451 0 915800 -389.00454 -389.00454 2.9028256 1.3870129 1.2350973 6.0863666 -389.00454 0 915900 -389.00454 -389.00454 1.0854504 2.1656745 1.2033261 -0.11264935 -389.00454 0 916000 -389.00454 -389.00454 -0.18262179 -0.060882959 -0.34982881 -0.13715359 -389.00454 0 916100 -389.00454 -389.00454 0.063493276 0.093767354 0.028062073 0.068650401 -389.00454 0 916200 -389.00454 -389.00454 8.7214614e-06 4.4482444e-06 8.6720646e-05 -6.5004506e-05 -389.00454 0 916300 -389.00454 -389.00454 3.3376376e-05 2.0214406e-05 5.1235015e-05 2.8679708e-05 -389.00454 0 916400 -389.00454 -389.00454 -5.2959689e-07 -6.1806589e-07 -6.7810349e-07 -2.9262129e-07 -389.00454 0 916464 -389.00454 -389.00454 -6.0718165e-09 -1.2716748e-08 -5.8387205e-09 3.4001896e-10 -389.00454 0 Loop time of 0.7917 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001757744 -389.004541729 -389.004541729 Force two-norm initial, final = 0.623574 2.01002e-11 Force max component initial, final = 0.587853 1.54052e-11 Final line search alpha, max atom move = 1 1.54052e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65339 | 0.65339 | 0.65339 | 0.0 | 82.53 Neigh | 0.032976 | 0.032976 | 0.032976 | 0.0 | 4.17 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 3.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.13 Other | | 0.07932 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 916464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916464 -389.05775 -389.05775 -185.3354 67.044629 -77.268499 -545.78234 -389.05775 0 916500 -389.06105 -389.06105 47.909132 53.169337 20.800336 69.757721 -389.06105 0 916600 -389.06131 -389.06131 -0.92111777 -0.75364877 -1.3166059 -0.69309867 -389.06131 0 916700 -389.06132 -389.06132 0.55403065 -0.7699441 2.210771 0.22126504 -389.06132 0 916800 -389.06133 -389.06133 0.72959344 0.81543052 0.26087383 1.112476 -389.06133 0 916900 -389.06133 -389.06133 0.055365852 0.036959791 0.081422622 0.047715142 -389.06133 0 917000 -389.06133 -389.06133 -0.00027564923 -0.00013503856 7.2232486e-06 -0.00069913239 -389.06133 0 917070 -389.06133 -389.06133 2.1947456e-06 -1.2647439e-05 -4.2454214e-06 2.3477097e-05 -389.06133 0 Loop time of 0.56746 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057752249 -389.0613256 -389.0613256 Force two-norm initial, final = 0.705183 7.34264e-08 Force max component initial, final = 0.661179 2.84401e-08 Final line search alpha, max atom move = 1 2.84401e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44804 | 0.44804 | 0.44804 | 0.0 | 78.96 Neigh | 0.04635 | 0.04635 | 0.04635 | 0.0 | 8.17 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.28 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.12 Other | | 0.05362 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 114 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 : 917070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917070 -389.12235 -389.12235 -178.00205 135.20095 -45.215224 -623.99188 -389.12235 0 917100 -389.12644 -389.12644 -43.097017 73.982143 -183.15837 -20.114825 -389.12644 0 917200 -389.1269 -389.1269 -11.723937 -1.4670932 -33.41034 -0.29437751 -389.1269 0 917300 -389.1269 -389.1269 -0.7816045 0.043414418 -1.5206631 -0.86756485 -389.1269 0 917400 -389.1269 -389.1269 -0.035815358 -0.010402018 0.20240243 -0.29944649 -389.1269 0 917500 -389.1269 -389.1269 -0.10899587 -1.510612 0.61367061 0.56995381 -389.1269 0 917600 -389.1269 -389.1269 -0.00096717418 -0.074785236 0.012541589 0.059342124 -389.1269 0 917700 -389.1269 -389.1269 -0.012236841 -0.010961781 -0.046431219 0.020682476 -389.1269 0 917800 -389.1269 -389.1269 -0.040096352 -0.048195842 -0.04828842 -0.023804794 -389.1269 0 917900 -389.1269 -389.1269 -2.7565663e-05 0.00025782458 -0.00013811055 -0.00020241102 -389.1269 0 917915 -389.1269 -389.1269 1.3792819e-05 -0.00019726241 0.00019589613 4.2744738e-05 -389.1269 0 Loop time of 0.784541 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122353833 -389.126901735 -389.126901735 Force two-norm initial, final = 0.81093 3.4176e-07 Force max component initial, final = 0.755641 2.38762e-07 Final line search alpha, max atom move = 1 2.38762e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6433 | 0.6433 | 0.6433 | 0.0 | 82.00 Neigh | 0.038144 | 0.038144 | 0.038144 | 0.0 | 4.86 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 3.13 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.14 Other | | 0.07726 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 88 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 : 917915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917915 -389.19307 -389.19307 -203.13506 160.58156 -5.5229638 -764.46377 -389.19307 0 918000 -389.19926 -389.19926 -8.6574418 -2.0476111 -27.561384 3.6366697 -389.19926 0 918100 -389.19934 -389.19934 -1.7051053 -5.3072262 -0.50524655 0.69715693 -389.19934 0 918200 -389.19934 -389.19934 -0.33577248 -1.6807533 0.86224185 -0.18880595 -389.19934 0 918300 -389.19935 -389.19935 0.1987757 0.20054648 0.19985082 0.1959298 -389.19935 0 918400 -389.19935 -389.19935 -0.039387763 -0.052531215 0.012973262 -0.078605337 -389.19935 0 918500 -389.19935 -389.19935 -0.012941047 -0.0012872697 -0.039769196 0.0022333248 -389.19935 0 918515 -389.19935 -389.19935 0.0031519007 0.0056762005 0.008899172 -0.0051196704 -389.19935 0 Loop time of 0.568394 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 = -389.19307215 -389.199345676 -389.199345676 Force two-norm initial, final = 0.982867 1.7134e-05 Force max component initial, final = 0.925401 1.07687e-05 Final line search alpha, max atom move = 1 1.07687e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45121 | 0.45121 | 0.45121 | 0.0 | 79.38 Neigh | 0.044121 | 0.044121 | 0.044121 | 0.0 | 7.76 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.0536 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 102 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 : 918515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918515 -389.27115 -389.27115 -295.7997 86.757933 3.1663888 -977.32344 -389.27115 0 918600 -389.28045 -389.28045 2.6808692 6.97008 -7.2509683 8.3234959 -389.28045 0 918700 -389.2806 -389.2806 1.3594015 1.8917111 -1.2166891 3.4031825 -389.2806 0 918800 -389.28061 -389.28061 0.50718669 1.0874457 -0.20741329 0.64152761 -389.28061 0 918900 -389.28061 -389.28061 -0.72726492 -0.64120521 -1.5919891 0.051399564 -389.28061 0 919000 -389.28061 -389.28061 -0.27845694 -0.10488194 -0.58287284 -0.14761605 -389.28061 0 919100 -389.28061 -389.28061 -0.13142655 -0.15835319 -0.16235417 -0.07357229 -389.28061 0 919200 -389.28061 -389.28061 -0.0044399236 -0.0023003615 0.0016891494 -0.012708559 -389.28061 0 919300 -389.28061 -389.28061 -9.9323267e-05 0.00012494573 -0.00024240222 -0.00018051331 -389.28061 0 919339 -389.28061 -389.28061 0.00042005609 0.00034881005 7.2999014e-05 0.0008383592 -389.28061 0 Loop time of 0.784842 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 = -389.271154853 -389.280613756 -389.280613756 Force two-norm initial, final = 1.22708 1.10484e-06 Force max component initial, final = 1.18254 1.01445e-06 Final line search alpha, max atom move = 1 1.01445e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62917 | 0.62917 | 0.62917 | 0.0 | 80.17 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 6.87 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 3.22 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.12 Other | | 0.07536 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919339 -389.36328 -389.36328 -423.17755 -58.830476 -27.407604 -1183.2946 -389.36328 0 919400 -389.37577 -389.37577 28.01215 44.834472 38.339685 0.86229439 -389.37577 0 919500 -389.3765 -389.3765 -18.389391 -4.9306246 -17.282938 -32.954609 -389.3765 0 919600 -389.37652 -389.37652 -0.76915033 -0.0033408704 0.51549657 -2.8196067 -389.37652 0 919700 -389.37653 -389.37653 -2.1330912 -1.9646701 -2.1621917 -2.2724119 -389.37653 0 919800 -389.37653 -389.37653 0.069348118 0.038330974 0.046040668 0.12367271 -389.37653 0 919900 -389.37653 -389.37653 -0.0027499278 -0.0021980782 0.00051324671 -0.006564952 -389.37653 0 920000 -389.37653 -389.37653 -6.0344855e-05 0.00042240864 0.0003173354 -0.0009207786 -389.37653 0 920012 -389.37653 -389.37653 -0.0004192008 -9.2955344e-05 2.3905497e-05 -0.0011885526 -389.37653 0 Loop time of 0.691993 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3632819 -389.376528325 -389.376528325 Force two-norm initial, final = 1.47795 1.4985e-06 Force max component initial, final = 1.43085 1.43719e-06 Final line search alpha, max atom move = 1 1.43719e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52765 | 0.52765 | 0.52765 | 0.0 | 76.25 Neigh | 0.076645 | 0.076645 | 0.076645 | 0.0 | 11.08 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 3.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.11 Other | | 0.06323 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920012 -389.47448 -389.47448 -495.51073 -163.50702 -45.990381 -1277.0348 -389.47448 0 920100 -389.48933 -389.48933 -81.659908 -14.613839 -166.15417 -64.21172 -389.48933 0 920200 -389.48946 -389.48946 1.0564733 -0.48148884 2.953206 0.69770262 -389.48946 0 920300 -389.48947 -389.48947 0.25232967 -0.47809117 -0.60727138 1.8423516 -389.48947 0 920400 -389.48947 -389.48947 0.82664204 1.1833061 0.30534741 0.99127258 -389.48947 0 920500 -389.48947 -389.48947 0.073736243 0.062755824 -0.085491781 0.24394469 -389.48947 0 920600 -389.48947 -389.48947 0.03987455 0.14088395 0.06255345 -0.083813747 -389.48947 0 920700 -389.48947 -389.48947 -0.061233001 -0.061155888 -0.12846409 0.0059209741 -389.48947 0 920800 -389.48947 -389.48947 -0.0026614363 -0.001908888 -0.0034597127 -0.0026157082 -389.48947 0 920900 -389.48947 -389.48947 -0.00057884857 -0.00057237123 -0.00068876777 -0.00047540671 -389.48947 0 921000 -389.48947 -389.48947 -3.6289203e-07 -6.4287735e-06 3.3977367e-06 1.9423607e-06 -389.48947 0 921100 -389.48947 -389.48947 4.8608479e-08 -4.6731444e-08 8.4952987e-08 1.0760389e-07 -389.48947 0 921200 -389.48947 -389.48947 2.6018934e-09 -1.677412e-08 4.7179716e-09 1.9861829e-08 -389.48947 0 921300 -389.48947 -389.48947 1.5671748e-08 1.0448908e-08 1.9993635e-08 1.6572701e-08 -389.48947 0 921368 -389.48947 -389.48947 4.4519227e-09 1.6306812e-09 1.9438451e-09 9.7812417e-09 -389.48947 0 Loop time of 1.25262 on 1 procs for 1356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474481827 -389.489467104 -389.489467104 Force two-norm initial, final = 1.60696 2.83213e-11 Force max component initial, final = 1.54292 1.18173e-11 Final line search alpha, max atom move = 1 1.18173e-11 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 82.95 Neigh | 0.049278 | 0.049278 | 0.049278 | 0.0 | 3.93 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 3.07 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.13 Other | | 0.1239 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 921368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921368 -389.59866 -389.59866 -482.30362 -190.45451 -11.005968 -1245.4504 -389.59866 0 921400 -389.6114 -389.6114 -18.966321 -54.679363 39.174483 -41.394084 -389.6114 0 921500 -389.61257 -389.61257 -3.1101091 -2.2459536 0.7623805 -7.8467541 -389.61257 0 921600 -389.61261 -389.61261 0.33639914 0.44922283 0.18784786 0.37212672 -389.61261 0 921700 -389.61261 -389.61261 0.00047389334 0.0026453058 0.0020471946 -0.0032708205 -389.61261 0 921800 -389.61261 -389.61261 -0.00012260296 9.593529e-05 0.00028953369 -0.00075327785 -389.61261 0 921900 -389.61261 -389.61261 -4.0241494e-06 -4.2502551e-06 -4.1477929e-06 -3.6744001e-06 -389.61261 0 922000 -389.61261 -389.61261 -1.8477317e-09 -4.3671131e-09 -5.3952986e-09 4.2192166e-09 -389.61261 0 922100 -389.61261 -389.61261 1.4211663e-09 4.2679282e-09 1.2579305e-09 -1.2623598e-09 -389.61261 0 922123 -389.61261 -389.61261 -3.1319752e-09 -2.7406085e-09 -2.9841895e-09 -3.6711277e-09 -389.61261 0 Loop time of 0.735513 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 = -389.598655808 -389.612613468 -389.612613468 Force two-norm initial, final = 1.57392 7.26646e-12 Force max component initial, final = 1.50347 4.43167e-12 Final line search alpha, max atom move = 1 4.43167e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58489 | 0.58489 | 0.58489 | 0.0 | 79.52 Neigh | 0.054452 | 0.054452 | 0.054452 | 0.0 | 7.40 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 3.29 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.13 Other | | 0.07092 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 127 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 : 922123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922123 -389.72134 -389.72134 -417.2462 -200.93975 62.160399 -1112.9592 -389.72134 0 922200 -389.732 -389.732 -7.2640032 -11.233235 5.3195409 -15.878316 -389.732 0 922300 -389.73223 -389.73223 -3.6317073 -1.9083392 -11.098492 2.1117091 -389.73223 0 922400 -389.73224 -389.73224 -0.80894113 -0.25112325 -1.7106726 -0.46502751 -389.73224 0 922500 -389.73224 -389.73224 -0.57025166 4.1099926 -1.8592617 -3.9614859 -389.73224 0 922600 -389.73224 -389.73224 -0.010176434 -0.0028205155 -0.0068587169 -0.020850069 -389.73224 0 922700 -389.73224 -389.73224 0.0080291464 0.0097889386 -0.010635644 0.024934145 -389.73224 0 922800 -389.73224 -389.73224 -0.00011541724 -4.1663066e-05 -2.7463524e-05 -0.00027712514 -389.73224 0 922900 -389.73224 -389.73224 6.7550234e-07 -1.620095e-05 -2.1418953e-05 3.9646409e-05 -389.73224 0 922972 -389.73224 -389.73224 2.3824252e-09 8.2667766e-09 -2.7732112e-09 1.6537102e-09 -389.73224 0 Loop time of 0.784735 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 = -389.72134421 -389.732238012 -389.732238012 Force two-norm initial, final = 1.4163 2.85896e-11 Force max component initial, final = 1.34251 9.96572e-12 Final line search alpha, max atom move = 1 9.96572e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63454 | 0.63454 | 0.63454 | 0.0 | 80.86 Neigh | 0.04934 | 0.04934 | 0.04934 | 0.0 | 6.29 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 3.16 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.13 Other | | 0.07487 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 116 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 : 922972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922972 -389.82572 -389.82572 -322.4429 -234.23389 150.86105 -883.95587 -389.82572 0 923000 -389.83153 -389.83153 49.010947 30.365326 54.234897 62.432617 -389.83153 0 923100 -389.8324 -389.8324 -1.7137798 -11.708835 -2.4844412 9.0519367 -389.8324 0 923200 -389.83243 -389.83243 -1.4019808 -4.3636193 0.619835 -0.46215809 -389.83243 0 923300 -389.83243 -389.83243 0.048837132 0.055064292 0.24138211 -0.14993501 -389.83243 0 923400 -389.83243 -389.83243 -0.017955745 -0.022469871 0.010004348 -0.04140171 -389.83243 0 923500 -389.83243 -389.83243 -0.0092642393 -0.0068253361 -0.011815401 -0.0091519807 -389.83243 0 923600 -389.83243 -389.83243 -0.0001072067 0.0001219589 -0.0003496544 -9.3924599e-05 -389.83243 0 923631 -389.83243 -389.83243 0.00042405527 0.00058279334 0.0002913839 0.00039798857 -389.83243 0 Loop time of 0.618946 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 = -389.825722133 -389.832429235 -389.832429235 Force two-norm initial, final = 1.15793 9.30848e-07 Force max component initial, final = 1.06565 7.02326e-07 Final line search alpha, max atom move = 1 7.02326e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48049 | 0.48049 | 0.48049 | 0.0 | 77.63 Neigh | 0.061236 | 0.061236 | 0.061236 | 0.0 | 9.89 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 3.30 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05594 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 145 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 : 923631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923631 -389.89717 -389.89717 -209.99744 -286.53983 238.33409 -581.78657 -389.89717 0 923700 -389.89992 -389.89992 18.451547 10.990939 20.619796 23.743906 -389.89992 0 923800 -389.90002 -389.90002 1.061993 1.5415753 -0.49030358 2.1347072 -389.90002 0 923900 -389.90002 -389.90002 -0.4963009 -1.1403942 0.26094234 -0.6094508 -389.90002 0 924000 -389.90002 -389.90002 -0.17333588 -0.088796875 -0.15216049 -0.27905027 -389.90002 0 924100 -389.90002 -389.90002 0.024328453 0.036954127 0.018280799 0.017750433 -389.90002 0 924200 -389.90002 -389.90002 -0.0056735 -0.019914757 -0.006813335 0.0097075916 -389.90002 0 924300 -389.90002 -389.90002 -4.2654054e-05 -4.7889793e-05 0.00026309623 -0.0003431686 -389.90002 0 924400 -389.90002 -389.90002 -1.0453989e-07 -3.1110668e-07 -3.2763746e-07 3.2512446e-07 -389.90002 0 924500 -389.90002 -389.90002 -1.7898189e-09 -1.2548758e-09 -1.1148929e-09 -2.9996881e-09 -389.90002 0 924548 -389.90002 -389.90002 -3.4264724e-09 -7.3442988e-09 -1.3655037e-08 1.0719919e-08 -389.90002 0 Loop time of 0.873867 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 = -389.897166464 -389.900021558 -389.900021558 Force two-norm initial, final = 0.857018 2.47608e-11 Force max component initial, final = 0.701087 1.64479e-11 Final line search alpha, max atom move = 1 1.64479e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70564 | 0.70564 | 0.70564 | 0.0 | 80.75 Neigh | 0.054346 | 0.054346 | 0.054346 | 0.0 | 6.22 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 3.19 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.13 Other | | 0.08471 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 924548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924548 -389.92824 -389.92824 -93.932163 -334.38545 306.85189 -254.26294 -389.92824 0 924600 -389.92882 -389.92882 17.789638 8.4980608 24.493454 20.3774 -389.92882 0 924700 -389.92883 -389.92883 0.88888289 0.11623821 -0.64426668 3.1946771 -389.92883 0 924800 -389.92883 -389.92883 -0.46801306 -0.84895613 -0.46858391 -0.086499141 -389.92883 0 924900 -389.92883 -389.92883 -0.17164932 -0.16335384 -0.36628842 0.014694317 -389.92883 0 925000 -389.92883 -389.92883 0.0087810688 0.0097421909 -0.0054009156 0.022001931 -389.92883 0 925100 -389.92883 -389.92883 0.0030639568 0.0011952662 0.0050151374 0.0029814668 -389.92883 0 925192 -389.92883 -389.92883 0.00037294551 0.00074332153 0.0007106243 -0.00033510931 -389.92883 0 Loop time of 0.596545 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 = -389.92824086 -389.928833111 -389.928833111 Force two-norm initial, final = 0.632748 1.99436e-06 Force max component initial, final = 0.40286 8.95645e-07 Final line search alpha, max atom move = 1 8.95645e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49126 | 0.49126 | 0.49126 | 0.0 | 82.35 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 4.52 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 3.12 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.13 Other | | 0.05878 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 925192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925192 -389.92101 -389.92101 18.775199 -349.02966 346.11001 59.245241 -389.92101 0 925200 -389.92114 -389.92114 1.2742502 2.2818149 2.5574682 -1.0165324 -389.92114 0 925300 -389.92115 -389.92115 -1.0207252 -1.2415713 -0.10458151 -1.7160229 -389.92115 0 925400 -389.92115 -389.92115 0.046548848 0.27236955 0.081624706 -0.21434771 -389.92115 0 925500 -389.92115 -389.92115 0.0042960468 0.22891492 -0.033372528 -0.18265425 -389.92115 0 925600 -389.92115 -389.92115 0.0031684149 -0.029197222 0.034391617 0.0043108502 -389.92115 0 925700 -389.92115 -389.92115 0.0003074157 0.0004391771 0.00049412365 -1.1053666e-05 -389.92115 0 925800 -389.92115 -389.92115 6.2400542e-08 -8.0446676e-09 6.663492e-08 1.2861137e-07 -389.92115 0 925827 -389.92115 -389.92115 -3.8222114e-08 -1.4342013e-08 -8.2080201e-08 -1.8244129e-08 -389.92115 0 Loop time of 0.588097 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 = -389.92101187 -389.921151438 -389.921151438 Force two-norm initial, final = 0.596889 2.9948e-10 Force max component initial, final = 0.420462 9.88556e-11 Final line search alpha, max atom move = 1 9.88556e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49948 | 0.49948 | 0.49948 | 0.0 | 84.93 Neigh | 0.0095387 | 0.0095387 | 0.0095387 | 0.0 | 1.62 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.02 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.14 Other | | 0.06035 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 925827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925827 -389.88521 -389.88521 122.37661 -313.17161 354.72042 325.58103 -389.88521 0 925900 -389.88609 -389.88609 -3.136129 1.1461634 -6.6400261 -3.9145243 -389.88609 0 926000 -389.88609 -389.88609 0.56344836 0.92339444 -0.20714758 0.97409821 -389.88609 0 926100 -389.88609 -389.88609 0.37182569 0.023926365 0.44166038 0.64989033 -389.88609 0 926200 -389.88609 -389.88609 0.021134929 0.071674015 -0.016201789 0.0079325619 -389.88609 0 926300 -389.88609 -389.88609 0.029501596 0.044175038 0.03065374 0.013676008 -389.88609 0 926400 -389.88609 -389.88609 8.9189585e-05 0.00073822998 -0.00038474711 -8.5914115e-05 -389.88609 0 926500 -389.88609 -389.88609 1.1216083e-05 1.6741907e-06 -3.9674611e-06 3.5941518e-05 -389.88609 0 926600 -389.88609 -389.88609 -2.2538323e-08 -4.0345327e-08 4.2720798e-08 -6.9990442e-08 -389.88609 0 926632 -389.88609 -389.88609 -7.0470229e-09 -4.7951442e-09 -2.3654104e-08 7.3081796e-09 -389.88609 0 Loop time of 0.752341 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.88521265 -389.886092535 -389.886092535 Force two-norm initial, final = 0.700754 3.47225e-11 Force max component initial, final = 0.427325 2.84933e-11 Final line search alpha, max atom move = 1 2.84933e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62416 | 0.62416 | 0.62416 | 0.0 | 82.96 Neigh | 0.028208 | 0.028208 | 0.028208 | 0.0 | 3.75 Comm | 0.023464 | 0.023464 | 0.023464 | 0.0 | 3.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.13 Other | | 0.0753 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 926632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926632 -389.83417 -389.83417 206.51278 -229.6557 338.00595 511.18809 -389.83417 0 926700 -389.83601 -389.83601 -13.582185 -25.070743 -10.318861 -5.35695 -389.83601 0 926800 -389.83605 -389.83605 -0.87450986 -0.42242843 -2.0187055 -0.1823956 -389.83605 0 926900 -389.83605 -389.83605 -0.48894331 -0.34576506 1.1129585 -2.2340233 -389.83605 0 927000 -389.83605 -389.83605 -0.005845052 0.067971932 0.027359071 -0.11286616 -389.83605 0 927100 -389.83605 -389.83605 -0.019431132 0.063982746 0.03175252 -0.15402866 -389.83605 0 927200 -389.83605 -389.83605 0.0076452409 0.031590941 -0.016636048 0.0079808298 -389.83605 0 927300 -389.83605 -389.83605 0.008667818 0.039386909 -0.019101455 0.0057179997 -389.83605 0 927400 -389.83605 -389.83605 -2.8180147e-05 -0.00010920083 3.6760208e-05 -1.209982e-05 -389.83605 0 927500 -389.83605 -389.83605 -1.5691356e-06 1.8732253e-05 4.0483952e-06 -2.7488055e-05 -389.83605 0 927589 -389.83605 -389.83605 3.9499423e-09 3.2193268e-09 3.4544145e-09 5.1760855e-09 -389.83605 0 Loop time of 0.865383 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.834165998 -389.836054128 -389.836054128 Force two-norm initial, final = 0.805644 1.73444e-11 Force max component initial, final = 0.615898 6.23617e-12 Final line search alpha, max atom move = 1 6.23617e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7171 | 0.7171 | 0.7171 | 0.0 | 82.86 Neigh | 0.03576 | 0.03576 | 0.03576 | 0.0 | 4.13 Comm | 0.02674 | 0.02674 | 0.02674 | 0.0 | 3.09 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.13 Other | | 0.08451 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 927589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927589 -389.78063 -389.78063 261.5598 -113.97758 304.64446 594.01252 -389.78063 0 927600 -389.7825 -389.7825 -69.23482 -147.94068 -80.919342 21.155557 -389.7825 0 927700 -389.78306 -389.78306 -7.380868 -21.421632 -11.763824 11.042852 -389.78306 0 927800 -389.78307 -389.78307 -0.030922312 -0.24562003 0.61299326 -0.46014017 -389.78307 0 927900 -389.78307 -389.78307 -0.068050536 -0.027349844 -0.14816412 -0.028637642 -389.78307 0 928000 -389.78307 -389.78307 -2.5809399e-05 0.00038795482 -0.00057697218 0.00011158917 -389.78307 0 928100 -389.78307 -389.78307 -1.5586497e-08 2.0451368e-08 -4.3801994e-08 -2.3408865e-08 -389.78307 0 928200 -389.78307 -389.78307 -1.582081e-08 1.5932264e-08 -3.6158019e-08 -2.7236675e-08 -389.78307 0 928259 -389.78307 -389.78307 -6.6891356e-09 -1.9718786e-08 -5.3437564e-10 1.8575504e-10 -389.78307 0 Loop time of 0.620968 on 1 procs for 670 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.780631167 -389.783070442 -389.783070442 Force two-norm initial, final = 0.837182 2.4552e-11 Force max component initial, final = 0.71585 2.37724e-11 Final line search alpha, max atom move = 1 2.37724e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 83.35 Neigh | 0.020662 | 0.020662 | 0.020662 | 0.0 | 3.33 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 3.11 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.13 Other | | 0.06241 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 928259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928259 -389.73434 -389.73434 290.64759 20.023899 262.24003 589.67885 -389.73434 0 928300 -389.7366 -389.7366 -9.2717747 1.5432676 -19.941836 -9.4167558 -389.7366 0 928400 -389.73672 -389.73672 0.79920808 0.32636434 1.5800349 0.49122502 -389.73672 0 928500 -389.73672 -389.73672 0.007315468 -0.00047955487 0.056990398 -0.034564439 -389.73672 0 928600 -389.73672 -389.73672 0.0012326143 0.010565475 0.0033424398 -0.010210072 -389.73672 0 928700 -389.73672 -389.73672 -0.00020074726 -0.00055394264 0.00068007963 -0.00072837877 -389.73672 0 928800 -389.73672 -389.73672 2.591896e-07 -7.6151123e-07 1.206307e-06 3.3277306e-07 -389.73672 0 928842 -389.73672 -389.73672 -1.2100206e-09 -7.6315566e-12 -9.1153441e-10 -2.7108958e-09 -389.73672 0 Loop time of 0.560661 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.734335852 -389.736722482 -389.736722482 Force two-norm initial, final = 0.799229 2.83827e-11 Force max component initial, final = 0.710838 5.79935e-12 Final line search alpha, max atom move = 1 5.79935e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4566 | 0.4566 | 0.4566 | 0.0 | 81.44 Neigh | 0.029514 | 0.029514 | 0.029514 | 0.0 | 5.26 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 3.21 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.0557 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 66 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 : 928842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928842 -389.70172 -389.70172 290.85959 129.92244 211.52345 531.13288 -389.70172 0 928900 -389.70354 -389.70354 -39.042479 -69.352216 -53.467874 5.6926518 -389.70354 0 929000 -389.70363 -389.70363 -1.1051814 3.1094902 -9.1180575 2.6930232 -389.70363 0 929100 -389.70363 -389.70363 -0.30787496 -0.51233997 -0.039519688 -0.37176523 -389.70363 0 929200 -389.70363 -389.70363 -0.41019885 -0.34949349 -0.39747934 -0.48362372 -389.70363 0 929300 -389.70363 -389.70363 -0.14032103 -0.057733005 -0.044165583 -0.31906451 -389.70363 0 929400 -389.70363 -389.70363 -0.001635793 -0.00059350459 -0.0010891269 -0.0032247474 -389.70363 0 929500 -389.70363 -389.70363 7.9392166e-07 -9.3237678e-08 3.971013e-07 2.0779014e-06 -389.70363 0 929600 -389.70363 -389.70363 1.111499e-06 2.9632845e-07 1.9393742e-06 1.0987945e-06 -389.70363 0 929658 -389.70363 -389.70363 5.0747952e-09 6.986228e-09 9.955494e-09 -1.7173362e-09 -389.70363 0 Loop time of 0.76883 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 = -389.70172313 -389.703627103 -389.703627103 Force two-norm initial, final = 0.724196 1.59242e-11 Force max component initial, final = 0.64048 1.20093e-11 Final line search alpha, max atom move = 1 1.20093e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63349 | 0.63349 | 0.63349 | 0.0 | 82.40 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 4.50 Comm | 0.023959 | 0.023959 | 0.023959 | 0.0 | 3.12 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.13 Other | | 0.07556 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 929658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929658 -389.68415 -389.68415 233.57293 131.94818 149.06072 419.70989 -389.68415 0 929700 -389.68521 -389.68521 -2.12695 37.661916 -27.932515 -16.110251 -389.68521 0 929800 -389.68525 -389.68525 2.0857951 -0.84327413 -9.6968711 16.79753 -389.68525 0 929900 -389.68526 -389.68526 -0.12469232 -0.45723797 0.010424404 0.072736619 -389.68526 0 930000 -389.68526 -389.68526 0.14634903 0.17418495 0.10920217 0.15565998 -389.68526 0 930100 -389.68526 -389.68526 -0.2136678 -0.14155568 -0.24044837 -0.25899937 -389.68526 0 930200 -389.68526 -389.68526 -0.014010863 0.0097910338 -0.017485993 -0.034337629 -389.68526 0 930300 -389.68526 -389.68526 -0.048377999 -0.034481313 -0.055755041 -0.054897644 -389.68526 0 930400 -389.68526 -389.68526 -0.0030241147 -0.0040085065 0.0023871934 -0.0074510309 -389.68526 0 930406 -389.68526 -389.68526 -0.00018901632 -0.00023653516 0.00033245321 -0.000662967 -389.68526 0 Loop time of 0.702281 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 = -389.684150267 -389.685258166 -389.685258166 Force two-norm initial, final = 0.571754 2.82396e-06 Force max component initial, final = 0.506292 7.99782e-07 Final line search alpha, max atom move = 1 7.99782e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5744 | 0.5744 | 0.5744 | 0.0 | 81.79 Neigh | 0.036418 | 0.036418 | 0.036418 | 0.0 | 5.19 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 3.16 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.13 Other | | 0.06823 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 930406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930406 -389.67586 -389.67586 137.3476 46.209656 83.109321 282.72382 -389.67586 0 930500 -389.67627 -389.67627 -0.63574925 -1.3003257 -1.0024247 0.39550263 -389.67627 0 930600 -389.67627 -389.67627 -0.027009304 -0.074624099 0.44416299 -0.4505668 -389.67627 0 930700 -389.67627 -389.67627 0.62714951 0.26973156 0.78359832 0.82811866 -389.67627 0 930800 -389.67627 -389.67627 0.14119502 -0.34623954 -0.37474107 1.1445657 -389.67627 0 930900 -389.67627 -389.67627 -0.00023320744 0.0021652266 -0.0032536427 0.00038879378 -389.67627 0 930931 -389.67627 -389.67627 -0.0048980595 0.0042088872 -0.014834192 -0.0040688735 -389.67627 0 Loop time of 0.483804 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.675856411 -389.676272775 -389.676272775 Force two-norm initial, final = 0.365184 1.94824e-05 Force max component initial, final = 0.341141 1.79024e-05 Final line search alpha, max atom move = 1 1.79024e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3973 | 0.3973 | 0.3973 | 0.0 | 82.12 Neigh | 0.023457 | 0.023457 | 0.023457 | 0.0 | 4.85 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 3.12 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04723 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 930931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930931 -389.67004 -389.67004 69.294362 10.623823 28.851605 168.40766 -389.67004 0 931000 -389.67014 -389.67014 3.2275403 -5.9566553 4.8232046 10.816072 -389.67014 0 931100 -389.67014 -389.67014 -0.0083245493 -0.15674023 0.045281787 0.086484797 -389.67014 0 931200 -389.67014 -389.67014 -0.036060563 0.010684763 0.02153641 -0.14040286 -389.67014 0 931283 -389.67014 -389.67014 -0.025113532 -0.024673569 -0.050003155 -0.00066387267 -389.67014 0 Loop time of 0.311745 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.670039593 -389.670142192 -389.670142192 Force two-norm initial, final = 0.207689 8.65043e-05 Force max component initial, final = 0.203238 6.03507e-05 Final line search alpha, max atom move = 1 6.03507e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26016 | 0.26016 | 0.26016 | 0.0 | 83.45 Neigh | 0.01022 | 0.01022 | 0.01022 | 0.0 | 3.28 Comm | 0.0097883 | 0.0097883 | 0.0097883 | 0.0 | 3.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03111 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 931283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931283 -389.66657 -389.66657 15.952925 -4.2806326 -19.973372 72.112779 -389.66657 0 931300 -389.66661 -389.66661 -1.01713 -13.990677 -1.7198534 12.65914 -389.66661 0 931400 -389.66661 -389.66661 0.045785839 0.033600712 0.045374464 0.058382342 -389.66661 0 931500 -389.66661 -389.66661 1.7482339e-06 0.0021023761 0.0032693076 -0.005366439 -389.66661 0 931600 -389.66661 -389.66661 -1.503642e-06 8.4641049e-05 1.29616e-05 -0.00010211357 -389.66661 0 931700 -389.66661 -389.66661 -1.7663572e-05 -2.096161e-05 -2.0424542e-05 -1.1604565e-05 -389.66661 0 931800 -389.66661 -389.66661 -2.890975e-09 -6.5466534e-09 -3.7244744e-09 1.5982028e-09 -389.66661 0 931803 -389.66661 -389.66661 -5.7661227e-09 -1.9611006e-08 1.5534372e-09 7.5920101e-10 -389.66661 0 Loop time of 0.466055 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.666566732 -389.666610733 -389.666610733 Force two-norm initial, final = 0.0954959 3.22146e-11 Force max component initial, final = 0.0870348 2.36697e-11 Final line search alpha, max atom move = 1 2.36697e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40057 | 0.40057 | 0.40057 | 0.0 | 85.95 Neigh | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 0.84 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.04719 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931803 -389.67121 -389.67121 -48.094549 -63.653086 -71.938725 -8.6918378 -389.67121 0 931900 -389.67143 -389.67143 0.95015166 0.94015147 1.5409697 0.36933379 -389.67143 0 932000 -389.67143 -389.67143 0.063391732 0.10683342 0.12873186 -0.045390092 -389.67143 0 932100 -389.67143 -389.67143 0.023557097 0.039190209 0.07626127 -0.044780187 -389.67143 0 932146 -389.67143 -389.67143 0.021451193 0.030697282 0.041889703 -0.0082334071 -389.67143 0 Loop time of 0.292512 on 1 procs for 343 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.671205029 -389.67142911 -389.67142911 Force two-norm initial, final = 0.136278 6.40049e-05 Force max component initial, final = 0.0868263 5.05559e-05 Final line search alpha, max atom move = 1 5.05559e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24847 | 0.24847 | 0.24847 | 0.0 | 84.94 Neigh | 0.0055478 | 0.0055478 | 0.0055478 | 0.0 | 1.90 Comm | 0.0089145 | 0.0089145 | 0.0089145 | 0.0 | 3.05 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.13 Other | | 0.02914 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 932146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932146 -389.68852 -389.68852 -74.393969 -70.577773 -116.82949 -35.774645 -389.68852 0 932200 -389.68901 -389.68901 1.8918335 9.5360281 -0.65157811 -3.2089495 -389.68901 0 932300 -389.68901 -389.68901 0.041326768 0.074320894 0.0099921339 0.039667277 -389.68901 0 932380 -389.68901 -389.68901 0.0048318713 0.0095664912 0.010370118 -0.0054409947 -389.68901 0 Loop time of 0.213196 on 1 procs for 234 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 = -389.688517712 -389.689014617 -389.689014617 Force two-norm initial, final = 0.198901 1.99449e-05 Force max component initial, final = 0.140997 1.25143e-05 Final line search alpha, max atom move = 1 1.25143e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17567 | 0.17567 | 0.17567 | 0.0 | 82.40 Neigh | 0.0091286 | 0.0091286 | 0.0091286 | 0.0 | 4.28 Comm | 0.0068786 | 0.0068786 | 0.0068786 | 0.0 | 3.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.13 Other | | 0.02119 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 932380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932380 -389.71681 -389.71681 -39.19588 30.042624 -146.3248 -1.3054674 -389.71681 0 932400 -389.7174 -389.7174 -6.8014389 -11.547684 -2.0824633 -6.7741697 -389.7174 0 932500 -389.71741 -389.71741 -0.54743381 -0.23249494 0.082074781 -1.4918813 -389.71741 0 932600 -389.71741 -389.71741 0.047626965 0.0076950513 -0.0046586777 0.13984452 -389.71741 0 932700 -389.71741 -389.71741 0.031944228 0.038934445 0.062997672 -0.006099432 -389.71741 0 932800 -389.71741 -389.71741 -0.0001766497 0.002128043 -0.0028222073 0.0001642152 -389.71741 0 932849 -389.71741 -389.71741 7.2416971e-07 -7.4013114e-07 1.5095288e-06 1.4031115e-06 -389.71741 0 Loop time of 0.43207 on 1 procs for 469 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 = -389.716806549 -389.717409821 -389.717409821 Force two-norm initial, final = 0.213993 9.01512e-09 Force max component initial, final = 0.176574 2.38078e-09 Final line search alpha, max atom move = 1 2.38078e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36099 | 0.36099 | 0.36099 | 0.0 | 83.55 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 3.02 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 3.08 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.13 Other | | 0.04406 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932849 -389.74993 -389.74993 11.554252 154.89085 -166.61671 46.388614 -389.74993 0 932900 -389.7505 -389.7505 -0.98784984 -0.0911743 -1.4129583 -1.4594169 -389.7505 0 932968 -389.7505 -389.7505 0.0032178896 0.00083635351 0.0040481381 0.0047691773 -389.7505 0 Loop time of 0.128574 on 1 procs for 119 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.749933652 -389.750498472 -389.750498472 Force two-norm initial, final = 0.301608 1.24233e-05 Force max component initial, final = 0.201045 5.75453e-06 Final line search alpha, max atom move = 1 5.75453e-06 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09377 | 0.09377 | 0.09377 | 0.0 | 72.93 Neigh | 0.018723 | 0.018723 | 0.018723 | 0.0 | 14.56 Comm | 0.0045686 | 0.0045686 | 0.0045686 | 0.0 | 3.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.12 Other | | 0.01134 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 932968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932968 -389.78078 -389.78078 34.746986 230.86644 -185.06917 58.443693 -389.78078 0 933000 -389.78121 -389.78121 -1.5308785 -3.6740669 -4.1128044 3.1942359 -389.78121 0 933100 -389.78121 -389.78121 -0.0072967414 -0.039047798 -0.0074102331 0.024567807 -389.78121 0 933200 -389.78121 -389.78121 -6.3532235e-05 -0.00087223178 0.0002527456 0.00042888948 -389.78121 0 933300 -389.78121 -389.78121 -3.9032702e-05 -3.2991245e-05 -0.00010849638 2.438952e-05 -389.78121 0 933400 -389.78121 -389.78121 1.0852376e-07 -7.1675939e-09 1.089592e-07 2.2377966e-07 -389.78121 0 933445 -389.78121 -389.78121 4.4380851e-09 1.2212325e-09 2.4204867e-08 -1.2111845e-08 -389.78121 0 Loop time of 0.418393 on 1 procs for 477 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 = -389.780775508 -389.781212372 -389.781212372 Force two-norm initial, final = 0.376217 3.8241e-11 Force max component initial, final = 0.278567 2.92106e-11 Final line search alpha, max atom move = 1 2.92106e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35646 | 0.35646 | 0.35646 | 0.0 | 85.20 Neigh | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 1.36 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.043 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 933445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933445 -389.80245 -389.80245 24.14175 249.17872 -202.91005 26.156581 -389.80245 0 933500 -389.80269 -389.80269 -0.71836183 -1.9763848 0.16919239 -0.34789305 -389.80269 0 933600 -389.80269 -389.80269 -0.10374768 -0.21202914 -0.1273038 0.028089903 -389.80269 0 933700 -389.80269 -389.80269 -0.033944738 -0.054954937 -0.062520703 0.015641427 -389.80269 0 933800 -389.80269 -389.80269 0.033961242 0.033002169 0.03840231 0.030479246 -389.80269 0 933900 -389.80269 -389.80269 1.1036477e-05 1.7971079e-05 1.8964287e-05 -3.8259353e-06 -389.80269 0 934000 -389.80269 -389.80269 -5.7705195e-08 -2.4648713e-07 7.96859e-10 7.2574683e-08 -389.80269 0 934004 -389.80269 -389.80269 -1.1028524e-08 1.6567355e-07 -3.2406111e-08 -1.6635301e-07 -389.80269 0 Loop time of 0.503836 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.802448139 -389.802685622 -389.802685622 Force two-norm initial, final = 0.394405 3.02991e-10 Force max component initial, final = 0.300667 2.00729e-10 Final line search alpha, max atom move = 1 2.00729e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43239 | 0.43239 | 0.43239 | 0.0 | 85.82 Neigh | 0.0028486 | 0.0028486 | 0.0028486 | 0.0 | 0.57 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.14 Other | | 0.05275 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934004 -389.8082 -389.8082 -1.6109445 226.52608 -216.30308 -15.055834 -389.8082 0 934100 -389.80826 -389.80826 -0.73835432 -1.7587577 0.6427947 -1.0990999 -389.80826 0 934200 -389.80826 -389.80826 0.67107674 1.1375142 0.56508247 0.31063357 -389.80826 0 934300 -389.80826 -389.80826 -0.07545566 0.0082743462 -0.18632351 -0.048317821 -389.80826 0 934400 -389.80826 -389.80826 0.00033497765 -0.0026529238 -0.00062697115 0.0042848279 -389.80826 0 934500 -389.80826 -389.80826 0.0016925478 0.0047439197 -0.0018453239 0.0021790476 -389.80826 0 934510 -389.80826 -389.80826 7.2304752e-05 7.2745069e-05 9.3876425e-05 5.0292762e-05 -389.80826 0 Loop time of 0.443301 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.808203469 -389.80826472 -389.80826472 Force two-norm initial, final = 0.378755 5.62516e-07 Force max component initial, final = 0.273336 1.13292e-07 Final line search alpha, max atom move = 1 1.13292e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38219 | 0.38219 | 0.38219 | 0.0 | 86.21 Neigh | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.27 Comm | 0.013276 | 0.013276 | 0.013276 | 0.0 | 2.99 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.13 Other | | 0.04593 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934510 -389.79151 -389.79151 -13.096982 182.72601 -217.89663 -4.1203189 -389.79151 0 934600 -389.79167 -389.79167 1.596725 2.223892 1.0152402 1.5510427 -389.79167 0 934700 -389.79167 -389.79167 -0.62773769 -1.361518 -0.31281011 -0.20888491 -389.79167 0 934800 -389.79167 -389.79167 0.080995234 0.20757701 0.22445168 -0.18904298 -389.79167 0 934900 -389.79167 -389.79167 -0.013406813 -0.016627026 -0.016773014 -0.0068204001 -389.79167 0 935000 -389.79167 -389.79167 0.00056058273 0.0009404408 5.3688906e-05 0.00068761848 -389.79167 0 935100 -389.79167 -389.79167 5.174148e-06 2.1773984e-06 8.6413353e-06 4.7037102e-06 -389.79167 0 935200 -389.79167 -389.79167 1.0674325e-09 5.0991933e-09 1.078796e-08 -1.2684856e-08 -389.79167 0 935212 -389.79167 -389.79167 4.1299209e-09 4.2784485e-09 4.7020884e-09 3.4092258e-09 -389.79167 0 Loop time of 0.598857 on 1 procs for 702 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.79150836 -389.791665771 -389.791665771 Force two-norm initial, final = 0.347017 1.48323e-11 Force max component initial, final = 0.26292 5.67453e-12 Final line search alpha, max atom move = 1 5.67453e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51537 | 0.51537 | 0.51537 | 0.0 | 86.06 Neigh | 0.0028458 | 0.0028458 | 0.0028458 | 0.0 | 0.48 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 2.99 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.13 Other | | 0.06182 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 935212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935212 -389.74732 -389.74732 12.813787 132.9468 -200.25376 105.74832 -389.74732 0 935300 -389.74832 -389.74832 -4.0519202 -10.140503 0.33136972 -2.3466269 -389.74832 0 935400 -389.74832 -389.74832 -0.21275474 0.44364022 -0.96677311 -0.11513133 -389.74832 0 935500 -389.74832 -389.74832 -0.075672618 0.28371064 -0.29804728 -0.21268121 -389.74832 0 935600 -389.74832 -389.74832 -0.07974896 -0.15343933 -0.12013517 0.034327628 -389.74832 0 935700 -389.74832 -389.74832 -0.040678763 -0.051506242 -0.032987153 -0.037542894 -389.74832 0 935800 -389.74832 -389.74832 -0.021676481 0.012751224 -0.054166334 -0.023614333 -389.74832 0 935900 -389.74832 -389.74832 -0.0024192618 -0.0039065767 -0.00098479876 -0.0023664099 -389.74832 0 936000 -389.74832 -389.74832 1.0288898e-06 -6.6616953e-05 1.5694911e-05 5.4008712e-05 -389.74832 0 936100 -389.74832 -389.74832 1.7776325e-08 -2.0937733e-08 8.0591011e-08 -6.3243038e-09 -389.74832 0 936163 -389.74832 -389.74832 -2.1115945e-09 -9.9355174e-10 -6.0917032e-10 -4.7320616e-09 -389.74832 0 Loop time of 0.859794 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 = -389.747315805 -389.748319635 -389.748319635 Force two-norm initial, final = 0.3461 8.76225e-12 Force max component initial, final = 0.241632 5.70965e-12 Final line search alpha, max atom move = 1 5.70965e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72401 | 0.72401 | 0.72401 | 0.0 | 84.21 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 2.30 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 3.07 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.13 Other | | 0.08831 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 936163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936163 -389.67493 -389.67493 85.322755 93.679901 -159.90956 322.19792 -389.67493 0 936200 -389.67787 -389.67787 32.26783 18.504913 71.741704 6.5568721 -389.67787 0 936300 -389.67798 -389.67798 -0.42229982 -0.93193203 0.92316312 -1.2581305 -389.67798 0 936400 -389.67798 -389.67798 0.48321464 -0.1884503 1.6225861 0.01550812 -389.67798 0 936500 -389.67798 -389.67798 -0.17114461 -0.096255485 -0.42761814 0.010439788 -389.67798 0 936600 -389.67798 -389.67798 -0.0091261616 0.00073324977 -0.017804078 -0.010307656 -389.67798 0 936636 -389.67798 -389.67798 -0.00027556957 0.0011638113 0.00091730765 -0.0029078276 -389.67798 0 Loop time of 0.429203 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.674932037 -389.677978951 -389.677978951 Force two-norm initial, final = 0.507151 3.95049e-06 Force max component initial, final = 0.3888 3.50875e-06 Final line search alpha, max atom move = 1 3.50875e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3453 | 0.3453 | 0.3453 | 0.0 | 80.45 Neigh | 0.026758 | 0.026758 | 0.026758 | 0.0 | 6.23 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.33 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04224 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 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 : 936636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936636 -389.58066 -389.58066 197.75317 84.903716 -100.04321 608.399 -389.58066 0 936700 -389.58677 -389.58677 7.6807299 7.58181 13.14264 2.3177393 -389.58677 0 936800 -389.58687 -389.58687 -0.26125457 -0.18685337 -0.77464809 0.17773774 -389.58687 0 936900 -389.58687 -389.58687 -0.67346474 -0.62541561 -0.79001857 -0.60496002 -389.58687 0 937000 -389.58687 -389.58687 -0.088409138 -0.32498657 -0.097871305 0.15763046 -389.58687 0 937100 -389.58687 -389.58687 0.042667983 0.1255334 -0.16290863 0.16537918 -389.58687 0 937200 -389.58687 -389.58687 0.050178509 -0.0040255605 0.069023497 0.085537591 -389.58687 0 937266 -389.58687 -389.58687 0.012355255 0.017082464 -0.0028558225 0.022839122 -389.58687 0 Loop time of 0.601185 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580658154 -389.586867818 -389.586867818 Force two-norm initial, final = 0.819419 4.82149e-05 Force max component initial, final = 0.734299 2.75645e-05 Final line search alpha, max atom move = 1 2.75645e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48774 | 0.48774 | 0.48774 | 0.0 | 81.13 Neigh | 0.031986 | 0.031986 | 0.031986 | 0.0 | 5.32 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.0611 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 937266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937266 -389.47726 -389.47726 314.12209 105.52773 -35.291964 872.1305 -389.47726 0 937300 -389.48602 -389.48602 44.096477 16.814376 105.38965 10.085409 -389.48602 0 937400 -389.48666 -389.48666 0.32567095 -3.5309313 2.6185873 1.8893568 -389.48666 0 937500 -389.48667 -389.48667 0.59066318 -1.4317534 2.3034334 0.90030955 -389.48667 0 937600 -389.48667 -389.48667 0.2958614 -0.29515047 0.9696243 0.21311038 -389.48667 0 937700 -389.48667 -389.48667 -0.045118668 -0.041725651 -0.026893085 -0.066737267 -389.48667 0 937800 -389.48667 -389.48667 -0.0023269432 -0.0028260933 -0.0034050479 -0.00074968845 -389.48667 0 937900 -389.48667 -389.48667 -0.00071031075 -0.0013000466 -0.0012300369 0.00039915126 -389.48667 0 938000 -389.48667 -389.48667 -1.2248182e-05 -1.7765299e-05 -6.9851098e-06 -1.1994138e-05 -389.48667 0 938050 -389.48667 -389.48667 6.4945643e-08 -4.5125677e-07 6.469086e-07 -8.1490274e-10 -389.48667 0 Loop time of 0.740992 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 = -389.477261151 -389.486668588 -389.486668588 Force two-norm initial, final = 1.13135 1.01283e-09 Force max component initial, final = 1.05298 7.81449e-10 Final line search alpha, max atom move = 1 7.81449e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59391 | 0.59391 | 0.59391 | 0.0 | 80.15 Neigh | 0.048583 | 0.048583 | 0.048583 | 0.0 | 6.56 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 3.28 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.12 Other | | 0.07312 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938050 -389.37815 -389.37815 368.33143 103.04789 3.7823178 998.16408 -389.37815 0 938100 -389.3885 -389.3885 98.793722 -52.346819 103.16758 245.56041 -389.3885 0 938200 -389.38884 -389.38884 -4.486461 -10.644983 -8.9252716 6.1108719 -389.38884 0 938300 -389.38884 -389.38884 0.98771474 -0.34096431 3.7584087 -0.45430018 -389.38884 0 938400 -389.38885 -389.38885 -0.93532219 -2.4935852 1.0896349 -1.4020162 -389.38885 0 938500 -389.38885 -389.38885 -0.011478701 -0.0055752485 -0.017162088 -0.011698767 -389.38885 0 938600 -389.38885 -389.38885 -0.0062801108 -0.007211901 -0.007406392 -0.0042220395 -389.38885 0 938700 -389.38885 -389.38885 -9.0153423e-05 -0.0002997819 -5.8753888e-05 8.8075517e-05 -389.38885 0 938800 -389.38885 -389.38885 -5.5039888e-07 -2.4125934e-06 1.2084098e-06 -4.4701301e-07 -389.38885 0 938854 -389.38885 -389.38885 -3.3370437e-08 -2.8757372e-08 -3.7072002e-08 -3.4281938e-08 -389.38885 0 Loop time of 0.755026 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 = -389.378145568 -389.388846858 -389.388846858 Force two-norm initial, final = 1.28034 9.68951e-11 Force max component initial, final = 1.20579 4.48081e-11 Final line search alpha, max atom move = 1 4.48081e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 80.84 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 5.91 Comm | 0.024337 | 0.024337 | 0.024337 | 0.0 | 3.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.13 Other | | 0.07452 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 938854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938854 -389.28876 -389.28876 320.90206 11.974736 -7.3677905 958.09923 -389.28876 0 938900 -389.29802 -389.29802 -49.67138 -168.99045 -75.543907 95.520223 -389.29802 0 939000 -389.29828 -389.29828 3.0217073 -1.7644673 4.6650084 6.1645807 -389.29828 0 939100 -389.2983 -389.2983 -0.11598501 -0.13592437 0.41247999 -0.62451063 -389.2983 0 939200 -389.2983 -389.2983 0.035184328 0.018356457 0.068588615 0.018607912 -389.2983 0 939300 -389.2983 -389.2983 -0.026240214 -0.073888838 0.060096775 -0.064928579 -389.2983 0 939400 -389.2983 -389.2983 -0.011505812 -0.0089636578 -0.011963062 -0.013590716 -389.2983 0 939500 -389.2983 -389.2983 -0.0093382291 0.012958772 -0.019376703 -0.021596756 -389.2983 0 939600 -389.2983 -389.2983 0.00012049938 0.0014899394 -0.0015633316 0.00043489037 -389.2983 0 939700 -389.2983 -389.2983 1.4796575e-08 5.487236e-07 4.9007153e-07 -9.9440541e-07 -389.2983 0 939735 -389.2983 -389.2983 1.5310984e-07 2.6939035e-07 4.6403759e-08 1.4353541e-07 -389.2983 0 Loop time of 0.799679 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288756358 -389.298301171 -389.298301171 Force two-norm initial, final = 1.22217 3.79492e-10 Force max component initial, final = 1.15808 3.2581e-10 Final line search alpha, max atom move = 1 3.2581e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64911 | 0.64911 | 0.64911 | 0.0 | 81.17 Neigh | 0.04467 | 0.04467 | 0.04467 | 0.0 | 5.59 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 3.24 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.12 Other | | 0.07882 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 939735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939735 -389.20666 -389.20666 233.76026 -120.75782 -37.716445 859.75505 -389.20666 0 939800 -389.21416 -389.21416 8.6697258 9.7516942 8.8413895 7.4160936 -389.21416 0 939900 -389.21432 -389.21432 0.13520543 -1.2260841 0.84848809 0.78321233 -389.21432 0 940000 -389.21432 -389.21432 0.089279113 0.18907807 -0.020051293 0.098810564 -389.21432 0 940100 -389.21432 -389.21432 0.065357093 0.060859012 0.063989825 0.071222442 -389.21432 0 940200 -389.21432 -389.21432 4.8045557e-05 0.00024851154 -0.00019036742 8.5992556e-05 -389.21432 0 940204 -389.21432 -389.21432 0.0025988125 0.001915439 0.0025878452 0.0032931533 -389.21432 0 Loop time of 0.454384 on 1 procs for 469 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 = -389.206657954 -389.214324431 -389.214324431 Force two-norm initial, final = 1.1074 5.59382e-06 Force max component initial, final = 1.03977 3.98242e-06 Final line search alpha, max atom move = 1 3.98242e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35168 | 0.35168 | 0.35168 | 0.0 | 77.40 Neigh | 0.044425 | 0.044425 | 0.044425 | 0.0 | 9.78 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 3.37 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.12 Other | | 0.04231 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940204 -389.2214 -389.2214 7.7705257 -9.5980362 56.191776 -23.282163 -389.2214 0 940300 -389.22143 -389.22143 -0.06678675 -0.40621576 0.70055656 -0.49470105 -389.22143 0 940400 -389.22143 -389.22143 -0.017512799 -0.027627765 0.039362875 -0.064273507 -389.22143 0 940500 -389.22143 -389.22143 -0.010168563 -0.01886887 0.0041269903 -0.015763808 -389.22143 0 940600 -389.22143 -389.22143 -5.0515257e-05 -3.6410871e-05 -4.0900739e-05 -7.4234162e-05 -389.22143 0 940618 -389.22143 -389.22143 -5.776549e-06 -3.9151698e-05 -3.6277608e-05 5.8099659e-05 -389.22143 0 Loop time of 0.375172 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221404971 -389.22142626 -389.22142626 Force two-norm initial, final = 0.0770271 1.95282e-07 Force max component initial, final = 0.0679864 7.02959e-08 Final line search alpha, max atom move = 1 7.02959e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 84.85 Neigh | 0.0068383 | 0.0068383 | 0.0068383 | 0.0 | 1.82 Comm | 0.011307 | 0.011307 | 0.011307 | 0.0 | 3.01 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.13 Other | | 0.03811 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940618 -389.13813 -389.13813 202.45512 -156.00138 -16.07767 779.44441 -389.13813 0 940700 -389.14428 -389.14428 16.533139 -6.1944215 19.460456 36.333384 -389.14428 0 940800 -389.1444 -389.1444 0.70052376 -1.5593769 4.5858694 -0.92492118 -389.1444 0 940900 -389.1444 -389.1444 -0.938915 -2.058531 -0.39322123 -0.36499277 -389.1444 0 941000 -389.1444 -389.1444 -0.11180669 -0.6885876 0.30557348 0.047594055 -389.1444 0 941100 -389.1444 -389.1444 -0.0096511749 -0.06291789 -0.0028070709 0.036771436 -389.1444 0 941200 -389.1444 -389.1444 -0.0089463655 -0.0023009298 -0.014227368 -0.010310799 -389.1444 0 941300 -389.1444 -389.1444 -0.0031927502 -0.0048667568 -0.0027444984 -0.0019669954 -389.1444 0 941400 -389.1444 -389.1444 -2.7393558e-06 -3.080703e-05 -1.4351517e-05 3.6940479e-05 -389.1444 0 941450 -389.1444 -389.1444 4.7192823e-07 -2.8083112e-05 2.3623501e-05 5.8753961e-06 -389.1444 0 Loop time of 0.786083 on 1 procs for 832 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13813312 -389.14440051 -389.14440051 Force two-norm initial, final = 1.01096 4.58717e-08 Force max component initial, final = 0.943047 3.39952e-08 Final line search alpha, max atom move = 1 3.39952e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63259 | 0.63259 | 0.63259 | 0.0 | 80.47 Neigh | 0.050304 | 0.050304 | 0.050304 | 0.0 | 6.40 Comm | 0.025512 | 0.025512 | 0.025512 | 0.0 | 3.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.13 Other | | 0.07653 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941450 -389.06993 -389.06993 194.43346 -132.45368 14.711868 701.04218 -389.06993 0 941500 -389.07479 -389.07479 49.865178 67.102663 67.242306 15.250563 -389.07479 0 941600 -389.07501 -389.07501 -13.365906 11.668397 -43.055184 -8.7109325 -389.07501 0 941700 -389.07502 -389.07502 0.4626847 -0.50868854 0.25447632 1.6422663 -389.07502 0 941800 -389.07502 -389.07502 0.6474916 1.604377 -0.29268017 0.63077796 -389.07502 0 941900 -389.07502 -389.07502 -0.073332475 -0.26107314 0.034109587 0.006966126 -389.07502 0 942000 -389.07502 -389.07502 -0.14712363 -0.23197131 0.078568562 -0.28796816 -389.07502 0 942100 -389.07502 -389.07502 0.14101044 0.11770142 0.15470979 0.15062012 -389.07502 0 942200 -389.07502 -389.07502 0.0023496338 0.033009039 -0.02253296 -0.0034271775 -389.07502 0 942300 -389.07502 -389.07502 4.4905897e-05 -0.00075669666 -0.00090975237 0.0018011667 -389.07502 0 942400 -389.07502 -389.07502 4.4768473e-06 8.4355854e-07 8.0788426e-06 4.5081408e-06 -389.07502 0 942500 -389.07502 -389.07502 9.3705888e-09 4.9397192e-09 -4.5192021e-09 2.7691249e-08 -389.07502 0 942600 -389.07502 -389.07502 -1.1742311e-08 -4.042295e-09 -7.6931024e-09 -2.3491536e-08 -389.07502 0 Loop time of 1.07857 on 1 procs for 1150 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069933398 -389.075019159 -389.075019159 Force two-norm initial, final = 0.906639 3.11716e-11 Force max component initial, final = 0.848529 2.8433e-11 Final line search alpha, max atom move = 1 2.8433e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87968 | 0.87968 | 0.87968 | 0.0 | 81.56 Neigh | 0.055139 | 0.055139 | 0.055139 | 0.0 | 5.11 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 3.18 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.13 Other | | 0.1078 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 128 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 : 942600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942600 -389.01165 -389.01165 200.00079 -63.624092 43.859045 619.76743 -389.01165 0 942700 -389.01562 -389.01562 -4.3260074 4.9492465 -8.9063352 -9.0209334 -389.01562 0 942800 -389.01567 -389.01567 -1.1007435 -1.3278818 0.16228964 -2.1366385 -389.01567 0 942900 -389.01567 -389.01567 0.096903626 0.15077213 0.034523182 0.10541556 -389.01567 0 943000 -389.01567 -389.01567 0.014797492 0.0045122996 0.017036006 0.022844172 -389.01567 0 943098 -389.01567 -389.01567 -7.7787135e-05 0.00026486717 -0.001870724 0.0013724955 -389.01567 0 Loop time of 0.483531 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 = -389.011646573 -389.01566555 -389.01566555 Force two-norm initial, final = 0.793387 2.98624e-06 Force max component initial, final = 0.750453 2.26596e-06 Final line search alpha, max atom move = 1 2.26596e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38792 | 0.38792 | 0.38792 | 0.0 | 80.23 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 6.44 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 3.25 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.04805 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 943098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943098 -388.96539 -388.96539 197.3438 10.610949 54.323155 527.0973 -388.96539 0 943100 -388.96552 -388.96552 27.438229 100.92182 87.96871 -106.57584 -388.96552 0 943200 -388.96834 -388.96834 6.3402631 36.021158 -1.2198791 -15.780489 -388.96834 0 943300 -388.96836 -388.96836 -0.077006849 -0.39244539 -0.19359824 0.35502308 -388.96836 0 943400 -388.96836 -388.96836 0.1264247 -0.32640582 -0.12206273 0.82774264 -388.96836 0 943500 -388.96836 -388.96836 0.062014964 0.052180475 0.099582697 0.03428172 -388.96836 0 943600 -388.96836 -388.96836 0.031338461 0.02160932 0.013209764 0.059196299 -388.96836 0 943700 -388.96836 -388.96836 -0.0008293163 0.0007330816 -0.00053747614 -0.0026835544 -388.96836 0 943800 -388.96836 -388.96836 0.0018913603 0.0028731293 0.0034716782 -0.00067072672 -388.96836 0 943900 -388.96836 -388.96836 2.9210171e-07 2.299911e-05 -1.587462e-05 -6.2481845e-06 -388.96836 0 943948 -388.96836 -388.96836 -1.7559381e-08 -1.1539861e-07 4.8094274e-08 1.4626199e-08 -388.96836 0 Loop time of 0.750728 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 = -388.965388891 -388.968364507 -388.968364507 Force two-norm initial, final = 0.672737 1.68921e-10 Force max component initial, final = 0.638497 1.39841e-10 Final line search alpha, max atom move = 1 1.39841e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62121 | 0.62121 | 0.62121 | 0.0 | 82.75 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.97 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 3.16 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.13 Other | | 0.07476 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 943948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943948 -388.9323 -388.9323 181.8039 73.553237 47.069747 424.78872 -388.9323 0 944000 -388.93421 -388.93421 22.428772 17.101488 47.346711 2.8381177 -388.93421 0 944100 -388.93429 -388.93429 -0.27676624 -8.7356408 5.3608427 2.5444993 -388.93429 0 944200 -388.93429 -388.93429 -0.032062698 0.053832511 -0.29086521 0.1408446 -388.93429 0 944300 -388.93429 -388.93429 -0.027337217 -0.1218297 -0.0051035992 0.044921646 -388.93429 0 944400 -388.93429 -388.93429 0.0028073446 -0.0030275806 0.010935037 0.00051457734 -388.93429 0 944500 -388.93429 -388.93429 -5.6335876e-06 4.5960371e-05 1.5090261e-06 -6.437016e-05 -388.93429 0 944600 -388.93429 -388.93429 1.2169232e-07 -2.4776891e-06 9.8773125e-07 1.8550348e-06 -388.93429 0 944700 -388.93429 -388.93429 -2.203607e-09 -8.8657525e-09 4.1144186e-09 -1.8594871e-09 -388.93429 0 944736 -388.93429 -388.93429 1.2558514e-10 4.863562e-09 1.111314e-09 -5.5981206e-09 -388.93429 0 Loop time of 0.719959 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 = -388.932295393 -388.9342949 -388.9342949 Force two-norm initial, final = 0.549319 1.23778e-11 Force max component initial, final = 0.514765 6.78435e-12 Final line search alpha, max atom move = 1 6.78435e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59386 | 0.59386 | 0.59386 | 0.0 | 82.49 Neigh | 0.030374 | 0.030374 | 0.030374 | 0.0 | 4.22 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 3.14 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.07204 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 944736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944736 -388.91249 -388.91249 156.83172 120.2066 34.16557 316.12299 -388.91249 0 944800 -388.9136 -388.9136 6.1629555 9.2192959 16.758122 -7.4885508 -388.9136 0 944900 -388.91364 -388.91364 0.18490202 0.022790016 -0.052421848 0.58433788 -388.91364 0 945000 -388.91364 -388.91364 0.38230512 0.24239659 0.07544953 0.82906924 -388.91364 0 945100 -388.91364 -388.91364 -0.27341272 -0.40583045 0.172036 -0.58644371 -388.91364 0 945200 -388.91364 -388.91364 -0.020076998 -0.02610819 -0.016965301 -0.017157504 -388.91364 0 945300 -388.91364 -388.91364 0.00037818588 0.000102941 0.0001615482 0.00087006843 -388.91364 0 945400 -388.91364 -388.91364 4.1133502e-05 9.2612907e-05 0.00018112844 -0.00015034084 -388.91364 0 945500 -388.91364 -388.91364 1.0666817e-05 1.2025282e-05 9.8245359e-06 1.0150634e-05 -388.91364 0 945600 -388.91364 -388.91364 1.511155e-09 7.4732156e-09 -2.7639142e-09 -1.758365e-10 -388.91364 0 945611 -388.91364 -388.91364 -3.0175785e-10 -1.155741e-09 -6.9187267e-10 9.4234011e-10 -388.91364 0 Loop time of 0.803817 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912488254 -388.913638609 -388.913638609 Force two-norm initial, final = 0.428599 7.66403e-12 Force max component initial, final = 0.383217 2.01891e-12 Final line search alpha, max atom move = 1 2.01891e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66458 | 0.66458 | 0.66458 | 0.0 | 82.68 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 3.84 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 3.17 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.14 Other | | 0.0816 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 945611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945611 -388.90383 -388.90383 107.51481 110.25053 18.492321 193.80159 -388.90383 0 945700 -388.90427 -388.90427 -1.9799847 -2.9243727 -2.7485105 -0.26707105 -388.90427 0 945800 -388.90428 -388.90428 0.23875359 1.5642478 -0.77399866 -0.073988367 -388.90428 0 945900 -388.90428 -388.90428 -0.0024207715 0.98290684 -0.74229066 -0.24787849 -388.90428 0 946000 -388.90428 -388.90428 0.028784488 0.030021206 -0.18600255 0.24233481 -388.90428 0 946048 -388.90428 -388.90428 -0.0098771244 -0.095249468 0.042019233 0.023598861 -388.90428 0 Loop time of 0.405575 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903827732 -388.904275842 -388.904275842 Force two-norm initial, final = 0.280679 0.000130326 Force max component initial, final = 0.235003 0.000115514 Final line search alpha, max atom move = 1 0.000115514 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32337 | 0.32337 | 0.32337 | 0.0 | 79.73 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 7.05 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 3.28 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.13 Other | | 0.03971 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 946048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946048 -388.90185 -388.90185 36.77277 44.003839 0.52073239 65.793739 -388.90185 0 946100 -388.9019 -388.9019 0.0076844334 2.9572009 5.8390702 -8.7732178 -388.9019 0 946200 -388.9019 -388.9019 0.12427141 -0.089267116 0.23372572 0.22835563 -388.9019 0 946300 -388.9019 -388.9019 0.023129446 0.00094453583 -0.014646677 0.083090478 -388.9019 0 946400 -388.9019 -388.9019 0.022571408 -0.033329906 0.1145629 -0.013518774 -388.9019 0 946500 -388.9019 -388.9019 -1.1211613e-05 -0.00027578202 0.00042577601 -0.00018362882 -388.9019 0 946600 -388.9019 -388.9019 1.0459893e-07 2.2399307e-06 -3.9062528e-07 -1.5355087e-06 -388.9019 0 946654 -388.9019 -388.9019 9.5726548e-07 -1.0318597e-06 4.4562237e-06 -5.5256747e-07 -388.9019 0 Loop time of 0.550661 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 = -388.901852429 -388.901904188 -388.901904188 Force two-norm initial, final = 0.0989186 5.60524e-09 Force max component initial, final = 0.0797965 5.40502e-09 Final line search alpha, max atom move = 1 5.40502e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46398 | 0.46398 | 0.46398 | 0.0 | 84.26 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 2.22 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.13 Other | | 0.05667 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 946654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946654 -388.90408 -388.90408 -31.991029 -21.664222 -18.659026 -55.649838 -388.90408 0 946700 -388.90412 -388.90412 -0.97449381 1.154333 -1.6972177 -2.3805968 -388.90412 0 946800 -388.90412 -388.90412 -0.69994683 -0.82906773 0.5696427 -1.8404155 -388.90412 0 946900 -388.90412 -388.90412 0.069677446 0.16468552 0.027679598 0.016667217 -388.90412 0 946957 -388.90412 -388.90412 -0.0008369777 -0.0030408922 -0.003003829 0.0035337881 -388.90412 0 Loop time of 0.288949 on 1 procs for 303 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904077429 -388.904119231 -388.904119231 Force two-norm initial, final = 0.0789552 1.33213e-05 Force max component initial, final = 0.0674981 4.28608e-06 Final line search alpha, max atom move = 1 4.28608e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24048 | 0.24048 | 0.24048 | 0.0 | 83.23 Neigh | 0.0096726 | 0.0096726 | 0.0096726 | 0.0 | 3.35 Comm | 0.0088892 | 0.0088892 | 0.0088892 | 0.0 | 3.08 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.14 Other | | 0.02944 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 946957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946957 -388.91283 -388.91283 -100.15549 -82.497889 -35.973847 -181.99472 -388.91283 0 947000 -388.91322 -388.91322 10.207323 4.5757218 17.145399 8.90085 -388.91322 0 947100 -388.91325 -388.91325 -1.9562907 -6.479266 -3.4580362 4.0684301 -388.91325 0 947200 -388.91325 -388.91325 -0.9899708 -2.1659722 -0.070012517 -0.73392765 -388.91325 0 947300 -388.91326 -388.91326 -0.20672732 -0.32380397 0.078216506 -0.37459449 -388.91326 0 947400 -388.91326 -388.91326 0.00052435312 0.00064187975 -0.00089600631 0.0018271859 -388.91326 0 947500 -388.91326 -388.91326 0.00013679063 0.00015431382 0.00023166414 2.4393946e-05 -388.91326 0 947600 -388.91326 -388.91326 2.8263423e-05 2.006804e-05 3.2313329e-05 3.2408902e-05 -388.91326 0 947700 -388.91326 -388.91326 2.7961137e-07 2.4871383e-07 3.0797157e-07 2.8214871e-07 -388.91326 0 947770 -388.91326 -388.91326 -2.2288332e-08 -8.3001522e-08 7.8599108e-08 -6.2462583e-08 -388.91326 0 Loop time of 0.742652 on 1 procs for 813 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912833567 -388.913255027 -388.913255027 Force two-norm initial, final = 0.255269 1.58838e-10 Force max component initial, final = 0.22073 1.00653e-10 Final line search alpha, max atom move = 1 1.00653e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6214 | 0.6214 | 0.6214 | 0.0 | 83.67 Neigh | 0.021658 | 0.021658 | 0.021658 | 0.0 | 2.92 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 3.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.13 Other | | 0.07564 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 947770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947770 -388.93256 -388.93256 -152.20028 -100.83305 -49.757585 -306.01022 -388.93256 0 947800 -388.93357 -388.93357 -5.5597074 2.8596193 8.8833984 -28.42214 -388.93357 0 947900 -388.93369 -388.93369 -0.32433577 -0.7111095 -1.0686598 0.80676196 -388.93369 0 948000 -388.93369 -388.93369 -0.7880873 -1.2618401 -0.81063291 -0.29178892 -388.93369 0 948100 -388.93369 -388.93369 -0.067115146 -0.15277822 0.011017139 -0.059584358 -388.93369 0 948200 -388.93369 -388.93369 4.6309789e-05 -4.218953e-06 8.0409885e-05 6.2738436e-05 -388.93369 0 948300 -388.93369 -388.93369 1.7718695e-08 2.7651208e-09 2.4790201e-08 2.5600762e-08 -388.93369 0 948311 -388.93369 -388.93369 2.9282808e-08 3.1996703e-08 4.6406597e-08 9.4451242e-09 -388.93369 0 Loop time of 0.499873 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932558665 -388.933691895 -388.933691895 Force two-norm initial, final = 0.410335 1.04192e-10 Force max component initial, final = 0.37107 5.6257e-11 Final line search alpha, max atom move = 1 5.6257e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 81.23 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 5.17 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 3.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.12 Other | | 0.05092 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 948311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948311 -388.96564 -388.96564 -177.21048 -63.104481 -61.102565 -407.42439 -388.96564 0 948400 -388.96756 -388.96756 -2.6418267 -19.208498 14.356666 -3.0736488 -388.96756 0 948500 -388.96758 -388.96758 0.8581682 1.2157351 -0.49806217 1.8568317 -388.96758 0 948600 -388.96758 -388.96758 1.045497 -0.72489318 2.4762903 1.3850937 -388.96758 0 948700 -388.96758 -388.96758 -0.14701055 -0.099773936 -0.25432823 -0.08692947 -388.96758 0 948800 -388.96758 -388.96758 -0.028212305 -0.068823533 0.01916651 -0.034979892 -388.96758 0 948900 -388.96758 -388.96758 -0.0057306066 -0.016641309 0.019022586 -0.019573097 -388.96758 0 949000 -388.96758 -388.96758 -0.00088484699 -0.0017686244 -0.00012294781 -0.00076296876 -388.96758 0 949038 -388.96758 -388.96758 -5.7278533e-06 1.5229555e-05 -2.6378336e-05 -6.0347789e-06 -388.96758 0 Loop time of 0.656959 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.965638427 -388.967578548 -388.967578548 Force two-norm initial, final = 0.526243 4.4766e-08 Force max component initial, final = 0.493898 3.1967e-08 Final line search alpha, max atom move = 1 3.1967e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54472 | 0.54472 | 0.54472 | 0.0 | 82.92 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 3.63 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.12 Other | | 0.06663 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 949038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949038 -389.01145 -389.01145 -181.4464 2.6498139 -69.102937 -477.88609 -389.01145 0 949100 -389.01406 -389.01406 6.6991724 6.0334803 9.1791605 4.8848764 -389.01406 0 949200 -389.01414 -389.01414 -0.73203113 0.25366718 0.14577976 -2.5955403 -389.01414 0 949300 -389.01414 -389.01414 -0.55961167 -0.93246439 0.27980901 -1.0261796 -389.01414 0 949400 -389.01414 -389.01414 0.13727389 0.55252947 -0.0020146494 -0.13869313 -389.01414 0 949500 -389.01414 -389.01414 0.16158763 0.26048552 -0.0043615237 0.22863888 -389.01414 0 949595 -389.01414 -389.01414 0.001419849 -0.0069188451 0.016938363 -0.0057599708 -389.01414 0 Loop time of 0.534509 on 1 procs for 557 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011447513 -389.014143487 -389.014143487 Force two-norm initial, final = 0.612191 3.08908e-05 Force max component initial, final = 0.579112 2.05202e-05 Final line search alpha, max atom move = 1 2.05202e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42381 | 0.42381 | 0.42381 | 0.0 | 79.29 Neigh | 0.041665 | 0.041665 | 0.041665 | 0.0 | 7.79 Comm | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.25 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.0509 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 90 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 : 949595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949595 -389.06772 -389.06772 -173.58119 77.389913 -62.867182 -535.2663 -389.06772 0 949600 -389.06994 -389.06994 -195.17391 -48.542274 -134.60018 -402.37928 -389.06994 0 949700 -389.07116 -389.07116 5.4176856 -0.36259036 24.726191 -8.1105436 -389.07116 0 949800 -389.07117 -389.07117 -2.0294579 -0.032237775 -3.218412 -2.837724 -389.07117 0 949900 -389.07117 -389.07117 0.65374123 -0.28211805 0.70159562 1.5417461 -389.07117 0 950000 -389.07118 -389.07118 -0.83135418 -1.7143664 -1.003602 0.22390581 -389.07118 0 950100 -389.07118 -389.07118 -0.029498875 -0.044771675 -0.04414032 0.00041537055 -389.07118 0 950200 -389.07118 -389.07118 -0.073855329 0.069734684 -0.070599179 -0.22070149 -389.07118 0 950300 -389.07118 -389.07118 -5.5926869e-06 -0.0013386518 -0.0005432856 0.0018651593 -389.07118 0 950400 -389.07118 -389.07118 1.3907187e-05 6.0159472e-07 0.0001087297 -6.7609737e-05 -389.07118 0 950481 -389.07118 -389.07118 -4.6017611e-08 -1.3994079e-06 1.4748167e-06 -2.1346168e-07 -389.07118 0 Loop time of 0.826379 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 = -389.067724788 -389.071175112 -389.071175112 Force two-norm initial, final = 0.691883 2.81493e-09 Force max component initial, final = 0.648413 1.78609e-09 Final line search alpha, max atom move = 1 1.78609e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68094 | 0.68094 | 0.68094 | 0.0 | 82.40 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 4.35 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 3.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.12 Other | | 0.08231 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 86 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 : 950481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950481 -389.13163 -389.13163 -174.13072 135.40192 -40.620863 -617.17323 -389.13163 0 950500 -389.13549 -389.13549 0.75197071 -63.340218 116.87338 -51.277251 -389.13549 0 950600 -389.1361 -389.1361 0.72739421 0.018005162 -0.1025281 2.2667056 -389.1361 0 950700 -389.13611 -389.13611 0.32445676 0.38612519 -0.77534537 1.3625905 -389.13611 0 950800 -389.13611 -389.13611 -0.17922276 0.78606299 -0.72052097 -0.60321031 -389.13611 0 950900 -389.13611 -389.13611 -0.090719766 0.0053650194 -0.10807781 -0.16944651 -389.13611 0 951000 -389.13611 -389.13611 -0.014425337 -0.054313837 -0.12826262 0.13930044 -389.13611 0 951100 -389.13611 -389.13611 -0.001358253 0.0089333239 -0.0067889679 -0.006219115 -389.13611 0 951200 -389.13611 -389.13611 -0.00021520242 -0.00016821656 0.00021154339 -0.00068893409 -389.13611 0 951300 -389.13611 -389.13611 -7.8532136e-06 4.2792286e-06 -2.6502918e-06 -2.5188578e-05 -389.13611 0 951318 -389.13611 -389.13611 -5.7759068e-06 1.8009389e-05 1.1127685e-05 -4.6464795e-05 -389.13611 0 Loop time of 0.768202 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131632853 -389.136108951 -389.136108951 Force two-norm initial, final = 0.802397 6.24144e-08 Force max component initial, final = 0.74737 5.62683e-08 Final line search alpha, max atom move = 1 5.62683e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63472 | 0.63472 | 0.63472 | 0.0 | 82.62 Neigh | 0.032365 | 0.032365 | 0.032365 | 0.0 | 4.21 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.13 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.13 Other | | 0.0759 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 73 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 : 951318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951318 -389.20153 -389.20153 -213.20655 140.66583 -14.146136 -766.13933 -389.20153 0 951400 -389.20755 -389.20755 -40.181631 -67.160123 -1.6395791 -51.74519 -389.20755 0 951500 -389.20786 -389.20786 -0.97790304 -4.1377806 5.4439623 -4.2398908 -389.20786 0 951600 -389.20787 -389.20787 0.64547925 -0.50393171 2.6231918 -0.18282233 -389.20787 0 951700 -389.20787 -389.20787 0.079036238 1.1756167 -0.52161981 -0.41688816 -389.20787 0 951800 -389.20787 -389.20787 0.287507 0.2181507 0.33822146 0.30614884 -389.20787 0 951900 -389.20787 -389.20787 -0.0065630606 0.087571406 -0.16395227 0.056691687 -389.20787 0 952000 -389.20787 -389.20787 0.00042777019 0.01080811 -0.0027876522 -0.0067371469 -389.20787 0 952100 -389.20787 -389.20787 0.0054531487 0.0045585313 0.0048935199 0.0069073949 -389.20787 0 952106 -389.20787 -389.20787 0.0024809938 0.0031858636 0.0032262602 0.0010308576 -389.20787 0 Loop time of 0.814541 on 1 procs for 788 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201531477 -389.207872025 -389.207872025 Force two-norm initial, final = 0.980609 5.69563e-06 Force max component initial, final = 0.927418 3.90391e-06 Final line search alpha, max atom move = 1 3.90391e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63354 | 0.63354 | 0.63354 | 0.0 | 77.78 Neigh | 0.075894 | 0.075894 | 0.075894 | 0.0 | 9.32 Comm | 0.026903 | 0.026903 | 0.026903 | 0.0 | 3.30 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.12 Other | | 0.07704 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 168 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 : 952106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952106 -389.27968 -389.27968 -309.35249 62.96157 -9.2826491 -981.73639 -389.27968 0 952200 -389.28907 -389.28907 5.9350608 3.5774195 7.9402574 6.2875055 -389.28907 0 952300 -389.28927 -389.28927 3.061422 0.66598085 2.7163455 5.8019395 -389.28927 0 952400 -389.28927 -389.28927 -1.3147974 -1.6837252 -0.42501984 -1.8356471 -389.28927 0 952500 -389.28927 -389.28927 3.4509492 3.6058724 1.045823 5.7011521 -389.28927 0 952600 -389.28927 -389.28927 0.015186008 -0.013914642 0.091912623 -0.032439957 -389.28927 0 952700 -389.28927 -389.28927 0.0048364257 0.0098030849 -0.00049513427 0.0052013263 -389.28927 0 952800 -389.28927 -389.28927 1.7020842e-05 1.1136764e-05 3.2231481e-05 7.6942811e-06 -389.28927 0 952803 -389.28927 -389.28927 -5.4728347e-05 8.2749433e-05 -9.0754058e-05 -0.00015618042 -389.28927 0 Loop time of 0.682482 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279683077 -389.289270538 -389.289270538 Force two-norm initial, final = 1.23053 2.40638e-07 Force max component initial, final = 1.18785 1.88976e-07 Final line search alpha, max atom move = 1 1.88976e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54774 | 0.54774 | 0.54774 | 0.0 | 80.26 Neigh | 0.0464 | 0.0464 | 0.0464 | 0.0 | 6.80 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 3.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.06569 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 952803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952803 -389.37233 -389.37233 -417.8594 -52.714229 -27.308897 -1173.5551 -389.37233 0 952900 -389.38527 -389.38527 1.8458496 -0.46496471 1.5661961 4.4363174 -389.38527 0 953000 -389.38535 -389.38535 -3.1838581 -3.6703301 -3.3074943 -2.5737498 -389.38535 0 953100 -389.38535 -389.38535 0.76199743 0.96826345 1.3700393 -0.052310416 -389.38535 0 953200 -389.38535 -389.38535 0.52875166 1.0570144 0.90577731 -0.37653671 -389.38535 0 953300 -389.38535 -389.38535 0.037445973 -0.01013384 0.042206441 0.080265316 -389.38535 0 953400 -389.38535 -389.38535 0.03109599 0.055196167 -0.016441699 0.054533503 -389.38535 0 953500 -389.38535 -389.38535 0.018083846 0.0031833285 0.021134781 0.029933428 -389.38535 0 953600 -389.38535 -389.38535 1.8899843e-07 -1.4196445e-05 1.8496087e-05 -3.7326462e-06 -389.38535 0 953700 -389.38535 -389.38535 1.9849055e-07 4.2017056e-07 3.4861799e-07 -1.7331689e-07 -389.38535 0 953704 -389.38535 -389.38535 -3.4162807e-07 -5.4174472e-08 -9.0703516e-08 -8.8000623e-07 -389.38535 0 Loop time of 0.872126 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 = -389.372332106 -389.385354162 -389.385354162 Force two-norm initial, final = 1.46551 1.08229e-09 Force max component initial, final = 1.41901 1.06406e-09 Final line search alpha, max atom move = 1 1.06406e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70044 | 0.70044 | 0.70044 | 0.0 | 80.31 Neigh | 0.058559 | 0.058559 | 0.058559 | 0.0 | 6.71 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 3.21 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.12 Other | | 0.08387 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 141 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 : 953704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953704 -389.48246 -389.48246 -478.23286 -141.5986 -39.742166 -1253.3578 -389.48246 0 953800 -389.49659 -389.49659 32.751072 2.0051984 66.936972 29.311045 -389.49659 0 953900 -389.49686 -389.49686 -21.226724 -33.607586 -5.0325321 -25.040053 -389.49686 0 954000 -389.49688 -389.49688 -0.95912276 -0.71814154 1.151575 -3.3108018 -389.49688 0 954100 -389.49688 -389.49688 -0.032768123 -0.074839966 -0.021250911 -0.002213493 -389.49688 0 954200 -389.49688 -389.49688 0.17812614 -0.1930682 0.41470075 0.31274589 -389.49688 0 954300 -389.49688 -389.49688 0.0089587155 0.014371048 0.0031920869 0.0093130118 -389.49688 0 954400 -389.49688 -389.49688 0.00042090125 0.00038925817 0.00080659425 6.685132e-05 -389.49688 0 954500 -389.49688 -389.49688 7.4359911e-08 8.1372914e-08 1.0401746e-07 3.7689359e-08 -389.49688 0 954600 -389.49688 -389.49688 -2.1545456e-09 -1.5419624e-08 4.0565353e-08 -3.1609366e-08 -389.49688 0 954657 -389.49688 -389.49688 1.2628092e-09 3.1270604e-09 9.6622268e-09 -9.0008597e-09 -389.49688 0 Loop time of 0.93769 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 = -389.482455454 -389.496879108 -389.496879108 Force two-norm initial, final = 1.57433 1.67703e-11 Force max component initial, final = 1.51427 1.16647e-11 Final line search alpha, max atom move = 1 1.16647e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74819 | 0.74819 | 0.74819 | 0.0 | 79.79 Neigh | 0.068123 | 0.068123 | 0.068123 | 0.0 | 7.26 Comm | 0.029922 | 0.029922 | 0.029922 | 0.0 | 3.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.12 Other | | 0.09012 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954657 -389.60346 -389.60346 -470.07905 -180.66755 -12.474213 -1217.0954 -389.60346 0 954700 -389.61567 -389.61567 -56.309532 24.912929 6.4231411 -200.26467 -389.61567 0 954800 -389.61671 -389.61671 -26.543152 -2.9694389 -50.873324 -25.786692 -389.61671 0 954900 -389.61676 -389.61676 1.0322701 4.6086042 3.5813091 -5.0931031 -389.61676 0 955000 -389.61676 -389.61676 -0.18804504 -0.31908893 -0.22791798 -0.017128219 -389.61676 0 955100 -389.61676 -389.61676 0.10561248 0.15311181 -0.17267183 0.33639746 -389.61676 0 955200 -389.61676 -389.61676 0.16779967 0.0019857422 0.19808983 0.30332343 -389.61676 0 955300 -389.61676 -389.61676 0.022496307 0.037394559 0.08410545 -0.054011088 -389.61676 0 955400 -389.61676 -389.61676 -0.00025359909 0.0013700928 0.0029107883 -0.0050416784 -389.61676 0 Loop time of 0.749766 on 1 procs for 743 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603460057 -389.616764068 -389.616764068 Force two-norm initial, final = 1.53714 7.45353e-06 Force max component initial, final = 1.46923 6.08613e-06 Final line search alpha, max atom move = 1 6.08613e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58527 | 0.58527 | 0.58527 | 0.0 | 78.06 Neigh | 0.066946 | 0.066946 | 0.066946 | 0.0 | 8.93 Comm | 0.024939 | 0.024939 | 0.024939 | 0.0 | 3.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.12 Other | | 0.07155 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 151 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 : 955400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955400 -389.72133 -389.72133 -404.19004 -199.04367 57.264151 -1070.7906 -389.72133 0 955500 -389.73135 -389.73135 4.8159543 4.1003826 5.3695806 4.9778996 -389.73135 0 955600 -389.73141 -389.73141 0.34469333 -0.62230537 -0.3060634 1.9624487 -389.73141 0 955700 -389.73141 -389.73141 0.37963159 -0.76175169 1.7043961 0.19625041 -389.73141 0 955800 -389.73141 -389.73141 0.048526145 0.12442835 -0.019432655 0.040582737 -389.73141 0 955900 -389.73141 -389.73141 0.00030576211 0.00012892664 0.00071772986 7.0629832e-05 -389.73141 0 956000 -389.73141 -389.73141 0.00012118589 0.0001478184 0.00014936987 6.63694e-05 -389.73141 0 956100 -389.73141 -389.73141 6.7366694e-05 0.00011940907 1.384685e-05 6.8844161e-05 -389.73141 0 956200 -389.73141 -389.73141 3.9169545e-08 7.5291328e-08 8.7540576e-09 3.346325e-08 -389.73141 0 956251 -389.73141 -389.73141 2.3758553e-08 2.9106305e-08 3.6249033e-08 5.9203223e-09 -389.73141 0 Loop time of 0.807817 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 = -389.721332773 -389.731412612 -389.731412612 Force two-norm initial, final = 1.36405 5.89808e-11 Force max component initial, final = 1.29166 4.37002e-11 Final line search alpha, max atom move = 1 4.37002e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65587 | 0.65587 | 0.65587 | 0.0 | 81.19 Neigh | 0.046364 | 0.046364 | 0.046364 | 0.0 | 5.74 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 3.20 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.12 Other | | 0.07858 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 956251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956251 -389.81925 -389.81925 -308.45632 -233.96756 143.06201 -834.46342 -389.81925 0 956300 -389.82493 -389.82493 4.3790892 -12.184491 -18.935767 44.257526 -389.82493 0 956400 -389.82522 -389.82522 -0.92370848 -0.62346857 -1.47269 -0.67496691 -389.82522 0 956500 -389.82522 -389.82522 0.83841404 1.8876315 1.0182317 -0.39062111 -389.82522 0 956600 -389.82522 -389.82522 0.92773625 0.20965978 0.80049144 1.7730575 -389.82522 0 956700 -389.82522 -389.82522 0.048800867 0.1028288 -0.45134709 0.4949209 -389.82522 0 956800 -389.82522 -389.82522 0.0014141654 0.0015148898 0.00084934519 0.0018782614 -389.82522 0 956900 -389.82522 -389.82522 1.2485833e-05 1.7299538e-06 -1.1867865e-05 4.7595412e-05 -389.82522 0 957000 -389.82522 -389.82522 -3.1062761e-07 -1.5476646e-05 1.2565517e-05 1.9792465e-06 -389.82522 0 957041 -389.82522 -389.82522 -3.6074126e-07 -4.5369935e-07 -4.2763673e-07 -2.0088769e-07 -389.82522 0 Loop time of 0.751282 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.819251262 -389.825223691 -389.825223691 Force two-norm initial, final = 1.09724 7.93102e-10 Force max component initial, final = 1.00602 5.4679e-10 Final line search alpha, max atom move = 1 5.4679e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61722 | 0.61722 | 0.61722 | 0.0 | 82.16 Neigh | 0.03601 | 0.03601 | 0.03601 | 0.0 | 4.79 Comm | 0.023232 | 0.023232 | 0.023232 | 0.0 | 3.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.12 Other | | 0.07373 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 957041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957041 -389.88348 -389.88348 -198.91194 -285.45651 225.10807 -536.38739 -389.88348 0 957100 -389.8858 -389.8858 -2.6909744 -10.378047 9.4831868 -7.1780632 -389.8858 0 957200 -389.88587 -389.88587 1.8984148 8.6423271 7.1832903 -10.130373 -389.88587 0 957300 -389.88587 -389.88587 0.86303522 0.26282389 0.57935614 1.7469256 -389.88587 0 957400 -389.88588 -389.88588 0.060481946 -0.26871565 0.0049345168 0.44522697 -389.88588 0 957500 -389.88588 -389.88588 0.006674115 0.018180454 0.078644342 -0.076802451 -389.88588 0 957595 -389.88588 -389.88588 0.0020094804 -0.00085052675 0.016680844 -0.0098018763 -389.88588 0 Loop time of 0.537786 on 1 procs for 554 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 = -389.883484747 -389.885875112 -389.885875112 Force two-norm initial, final = 0.802417 3.38684e-05 Force max component initial, final = 0.646415 2.00942e-05 Final line search alpha, max atom move = 1 2.00942e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42811 | 0.42811 | 0.42811 | 0.0 | 79.61 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 7.45 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 3.27 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.05127 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 957595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957595 -389.90774 -389.90774 -86.079024 -330.34816 288.41876 -216.30767 -389.90774 0 957600 -389.90803 -389.90803 -72.654517 -152.48279 -68.04391 2.563147 -389.90803 0 957700 -389.90816 -389.90816 0.6613756 0.50365139 1.43087 0.049605372 -389.90816 0 957800 -389.90816 -389.90816 -0.20749957 -0.18807642 0.34831979 -0.78274207 -389.90816 0 957900 -389.90816 -389.90816 -0.026163692 -0.069748917 -0.0032384049 -0.0055037552 -389.90816 0 958000 -389.90816 -389.90816 0.00040539402 0.0013713983 0.0052703731 -0.0054255894 -389.90816 0 958100 -389.90816 -389.90816 -0.00079858698 0.00090371297 0.0021923736 -0.0054918475 -389.90816 0 958200 -389.90816 -389.90816 2.2135114e-05 0.00028426476 -9.6807283e-05 -0.00012105213 -389.90816 0 958278 -389.90816 -389.90816 -0.00010800362 -1.5107754e-05 -0.00024076564 -6.8137471e-05 -389.90816 0 Loop time of 0.621957 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.907741627 -389.908158897 -389.908158897 Force two-norm initial, final = 0.593176 3.04275e-07 Force max component initial, final = 0.398023 2.89994e-07 Final line search alpha, max atom move = 1 2.89994e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52206 | 0.52206 | 0.52206 | 0.0 | 83.94 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 2.87 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 3.05 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.14 Other | | 0.06207 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 958278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958278 -389.89497 -389.89497 24.555433 -340.64646 324.27736 90.035394 -389.89497 0 958300 -389.89514 -389.89514 -14.819129 -4.713795 -18.081822 -21.661769 -389.89514 0 958400 -389.89515 -389.89515 0.33270547 -0.50472356 0.61936479 0.88347517 -389.89515 0 958500 -389.89515 -389.89515 -0.10466534 0.033398062 -0.1843414 -0.16305269 -389.89515 0 958600 -389.89515 -389.89515 0.011612043 0.011752815 0.0043437993 0.018739515 -389.89515 0 958700 -389.89515 -389.89515 -0.001430028 -0.0014988904 -0.001568181 -0.0012230128 -389.89515 0 958800 -389.89515 -389.89515 -1.6162463e-08 -5.8021466e-10 1.3319634e-07 -1.8110352e-07 -389.89515 0 958854 -389.89515 -389.89515 -6.4758087e-09 -1.2071873e-08 -7.5784705e-09 2.2291737e-10 -389.89515 0 Loop time of 0.508805 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.894965135 -389.895149743 -389.895149743 Force two-norm initial, final = 0.578248 2.62351e-11 Force max component initial, final = 0.410393 1.45477e-11 Final line search alpha, max atom move = 1 1.45477e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43061 | 0.43061 | 0.43061 | 0.0 | 84.63 Neigh | 0.010633 | 0.010633 | 0.010633 | 0.0 | 2.09 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 3.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.13 Other | | 0.05134 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 958854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958854 -389.85535 -389.85535 126.75001 -300.87043 331.98517 349.13529 -389.85535 0 958900 -389.85635 -389.85635 8.3832057 27.082347 -34.981476 33.048746 -389.85635 0 959000 -389.85639 -389.85639 3.1053647 1.0742663 5.6377752 2.6040525 -389.85639 0 959100 -389.85639 -389.85639 0.23296186 -0.90368949 1.00008 0.60249506 -389.85639 0 959200 -389.85639 -389.85639 6.0499117e-05 -0.00013556013 0.00022214029 9.4917194e-05 -389.85639 0 959300 -389.85639 -389.85639 2.3081309e-06 2.3184627e-06 2.4476623e-06 2.1582676e-06 -389.85639 0 959316 -389.85639 -389.85639 8.890677e-07 9.886699e-07 9.0047901e-07 7.7805419e-07 -389.85639 0 Loop time of 0.431996 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 = -389.855346806 -389.856386664 -389.856386664 Force two-norm initial, final = 0.69535 1.88739e-09 Force max component initial, final = 0.420631 1.19158e-09 Final line search alpha, max atom move = 1 1.19158e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35011 | 0.35011 | 0.35011 | 0.0 | 81.04 Neigh | 0.02562 | 0.02562 | 0.02562 | 0.0 | 5.93 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.13 Other | | 0.04177 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 959316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959316 -389.80223 -389.80223 208.91693 -215.52385 316.44033 525.83431 -389.80223 0 959400 -389.80426 -389.80426 -3.1286415 -3.9683636 14.686096 -20.103656 -389.80426 0 959500 -389.80428 -389.80428 -0.066254359 -0.022484212 -0.042656478 -0.13362239 -389.80428 0 959600 -389.80428 -389.80428 -0.12620341 -0.2253096 0.10424479 -0.25754541 -389.80428 0 959700 -389.80428 -389.80428 0.0012129578 0.0088172675 0.0057776737 -0.010956068 -389.80428 0 959800 -389.80428 -389.80428 2.942204e-07 -3.1607227e-07 8.540736e-07 3.4465987e-07 -389.80428 0 959900 -389.80428 -389.80428 -6.8751954e-09 -1.8069444e-08 1.2168337e-08 -1.4724479e-08 -389.80428 0 959949 -389.80428 -389.80428 -2.9709879e-09 -1.4377743e-09 -2.0210591e-09 -5.4541301e-09 -389.80428 0 Loop time of 0.59015 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.802225914 -389.804283498 -389.804283498 Force two-norm initial, final = 0.802853 8.47381e-12 Force max component initial, final = 0.633603 6.57176e-12 Final line search alpha, max atom move = 1 6.57176e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4859 | 0.4859 | 0.4859 | 0.0 | 82.34 Neigh | 0.027068 | 0.027068 | 0.027068 | 0.0 | 4.59 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 3.10 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.13 Other | | 0.05802 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 959949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959949 -389.74803 -389.74803 261.05277 -100.93682 285.54757 598.54758 -389.74803 0 960000 -389.75044 -389.75044 -0.11485137 79.214761 3.4782194 -83.037535 -389.75044 0 960100 -389.75057 -389.75057 2.0821736 2.1071099 1.9484577 2.1909532 -389.75057 0 960200 -389.75057 -389.75057 0.62084292 0.22024817 0.81477364 0.82750696 -389.75057 0 960300 -389.75057 -389.75057 -0.22428645 -0.26601095 -0.11139556 -0.29545283 -389.75057 0 960400 -389.75058 -389.75058 0.006534595 -0.0077679152 0.0087227748 0.018648925 -389.75058 0 960500 -389.75058 -389.75058 -0.00025480616 0.0027905569 -0.00069801745 -0.002856958 -389.75058 0 960547 -389.75058 -389.75058 6.0786275e-05 0.00023993197 -0.00023397973 0.00017640659 -389.75058 0 Loop time of 0.543945 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.748025303 -389.750575051 -389.750575051 Force two-norm initial, final = 0.83091 5.82722e-07 Force max component initial, final = 0.72139 2.89284e-07 Final line search alpha, max atom move = 1 2.89284e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.432 | 0.432 | 0.432 | 0.0 | 79.42 Neigh | 0.042446 | 0.042446 | 0.042446 | 0.0 | 7.80 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 3.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.12 Other | | 0.05085 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 960547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960547 -389.70199 -389.70199 287.64747 28.911958 245.83054 588.19991 -389.70199 0 960600 -389.70434 -389.70434 12.333947 -5.9134137 19.64614 23.269114 -389.70434 0 960700 -389.70443 -389.70443 2.2575446 1.8630047 -0.26466757 5.1742966 -389.70443 0 960800 -389.70443 -389.70443 -0.090799735 -0.25456732 -0.54795448 0.53012259 -389.70443 0 960900 -389.70443 -389.70443 0.084090468 0.94145438 0.16859842 -0.8577814 -389.70443 0 961000 -389.70443 -389.70443 -0.0020626713 -0.011455057 0.0033568711 0.0019101717 -389.70443 0 961100 -389.70443 -389.70443 -7.1046848e-05 1.2322793e-05 -0.00017100297 -5.4460365e-05 -389.70443 0 961200 -389.70443 -389.70443 -2.6197156e-06 -4.6694202e-06 -1.4087657e-06 -1.7809609e-06 -389.70443 0 961210 -389.70443 -389.70443 -1.7620477e-07 -1.8285746e-07 -2.0492236e-07 -1.4083449e-07 -389.70443 0 Loop time of 0.598639 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.70199472 -389.704433206 -389.704433206 Force two-norm initial, final = 0.791091 6.5968e-10 Force max component initial, final = 0.709136 2.47133e-10 Final line search alpha, max atom move = 1 2.47133e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48887 | 0.48887 | 0.48887 | 0.0 | 81.66 Neigh | 0.030745 | 0.030745 | 0.030745 | 0.0 | 5.14 Comm | 0.019117 | 0.019117 | 0.019117 | 0.0 | 3.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.12 Other | | 0.05903 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 961210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961210 -389.67005 -389.67005 282.52839 126.41551 196.90192 524.26774 -389.67005 0 961300 -389.67194 -389.67194 -20.971271 -19.080644 -42.184009 -1.6491592 -389.67194 0 961400 -389.67195 -389.67195 1.2278985 2.5508047 -0.26094376 1.3938345 -389.67195 0 961500 -389.67195 -389.67195 -0.042479937 -0.022018499 -0.14836444 0.042943133 -389.67195 0 961600 -389.67195 -389.67195 -0.011484593 -0.013629061 -0.016068976 -0.0047557417 -389.67195 0 961700 -389.67195 -389.67195 0.00011990267 0.00030855144 -0.00011521469 0.00016637125 -389.67195 0 961800 -389.67195 -389.67195 3.3276161e-08 1.3243054e-07 1.3238957e-07 -1.6499163e-07 -389.67195 0 961900 -389.67195 -389.67195 -2.8087275e-08 3.3723103e-08 1.5731891e-08 -1.3371682e-07 -389.67195 0 961940 -389.67195 -389.67195 -4.7107239e-10 -2.0194657e-09 3.6760323e-09 -3.0697838e-09 -389.67195 0 Loop time of 0.664202 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.670051893 -389.671948832 -389.671948832 Force two-norm initial, final = 0.709967 1.54782e-11 Force max component initial, final = 0.632277 4.4349e-12 Final line search alpha, max atom move = 1 4.4349e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5476 | 0.5476 | 0.5476 | 0.0 | 82.45 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 4.66 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 3.08 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.13 Other | | 0.06418 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 961940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961940 -389.65292 -389.65292 220.30774 115.46989 136.07601 409.3773 -389.65292 0 962000 -389.65395 -389.65395 30.763583 22.568266 52.211163 17.51132 -389.65395 0 962100 -389.65399 -389.65399 -0.40425365 -2.5056394 0.054826871 1.2380515 -389.65399 0 962200 -389.65399 -389.65399 0.1953037 -0.87706003 0.39711292 1.0658582 -389.65399 0 962300 -389.65399 -389.65399 -0.98442498 -1.0722627 -0.070003108 -1.8110091 -389.65399 0 962400 -389.65399 -389.65399 0.024658902 -0.0026273549 0.043181461 0.0334226 -389.65399 0 Loop time of 0.453587 on 1 procs for 460 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 = -389.652919353 -389.653992144 -389.653992144 Force two-norm initial, final = 0.550262 6.99303e-05 Force max component initial, final = 0.493886 5.21102e-05 Final line search alpha, max atom move = 1 5.21102e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35504 | 0.35504 | 0.35504 | 0.0 | 78.27 Neigh | 0.041151 | 0.041151 | 0.041151 | 0.0 | 9.07 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.24 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.13 Other | | 0.04203 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 962400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962400 -389.64493 -389.64493 128.87137 36.460622 74.890092 275.2634 -389.64493 0 962500 -389.64533 -389.64533 2.3952313 3.5835846 -0.42650252 4.0286117 -389.64533 0 962600 -389.64533 -389.64533 -0.47328297 -1.5804245 -1.3017486 1.4623241 -389.64533 0 962700 -389.64533 -389.64533 0.40018751 0.79771413 0.062384553 0.34046386 -389.64533 0 962800 -389.64533 -389.64533 -0.57890695 -1.0027885 -1.2266326 0.49270015 -389.64533 0 962900 -389.64533 -389.64533 -0.00018306196 0.0020019054 0.00059899319 -0.0031500845 -389.64533 0 963000 -389.64533 -389.64533 -2.025527e-06 -9.1247966e-06 -2.6240346e-06 5.6722504e-06 -389.64533 0 963100 -389.64533 -389.64533 -1.9828796e-07 5.4840349e-08 1.5232953e-06 -2.1729995e-06 -389.64533 0 963200 -389.64533 -389.64533 -5.5561151e-09 -1.6275622e-08 -4.289836e-09 3.8971128e-09 -389.64533 0 963293 -389.64533 -389.64533 -1.050104e-09 -3.0645751e-10 2.3624163e-09 -5.2062708e-09 -389.64533 0 Loop time of 0.826829 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644932146 -389.645332394 -389.645332394 Force two-norm initial, final = 0.352266 1.28411e-11 Force max component initial, final = 0.332175 6.28274e-12 Final line search alpha, max atom move = 1 6.28274e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69394 | 0.69394 | 0.69394 | 0.0 | 83.93 Neigh | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.91 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.13 Other | | 0.08262 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 963293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963293 -389.63992 -389.63992 68.050425 12.364434 26.9057 164.88114 -389.63992 0 963300 -389.63997 -389.63997 -8.0757415 -10.795209 -10.948938 -2.4830779 -389.63997 0 963400 -389.64002 -389.64002 2.0572629 -1.4227355 5.1038504 2.4906737 -389.64002 0 963500 -389.64002 -389.64002 -1.1541091 -2.372808 -1.0360004 -0.053518868 -389.64002 0 963600 -389.64002 -389.64002 -0.30285949 -0.92026403 0.80018728 -0.78850173 -389.64002 0 963700 -389.64002 -389.64002 -0.085699575 0.28902341 0.25546077 -0.8015829 -389.64002 0 963800 -389.64002 -389.64002 -0.079650096 -0.09098627 -0.03105302 -0.116911 -389.64002 0 963900 -389.64002 -389.64002 -0.00084097356 -0.0048473284 -0.013460945 0.015785353 -389.64002 0 964000 -389.64002 -389.64002 -0.00021844131 -0.00048854548 -5.3116863e-05 -0.0001136616 -389.64002 0 964100 -389.64002 -389.64002 4.8131873e-07 1.0082638e-05 -1.1381537e-05 2.7428555e-06 -389.64002 0 964182 -389.64002 -389.64002 1.8861493e-09 -5.760423e-09 3.2175343e-09 8.2013368e-09 -389.64002 0 Loop time of 0.785256 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639922278 -389.640021385 -389.640021385 Force two-norm initial, final = 0.203239 2.26596e-11 Force max component initial, final = 0.199003 9.89848e-12 Final line search alpha, max atom move = 1 9.89848e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66304 | 0.66304 | 0.66304 | 0.0 | 84.44 Neigh | 0.018547 | 0.018547 | 0.018547 | 0.0 | 2.36 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 3.05 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.14 Other | | 0.0784 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 964182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964182 -389.63781 -389.63781 21.194239 6.987662 -16.015162 72.610216 -389.63781 0 964200 -389.63785 -389.63785 0.35682945 -0.56509857 3.0129365 -1.3773496 -389.63785 0 964300 -389.63785 -389.63785 0.27723271 0.46585771 0.2114547 0.15438574 -389.63785 0 964400 -389.63785 -389.63785 0.0032470454 -0.010959099 0.0072515753 0.01344866 -389.63785 0 964419 -389.63785 -389.63785 -0.022076794 0.0055250923 -0.027164422 -0.044591052 -389.63785 0 Loop time of 0.22171 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 = -389.637809219 -389.637853332 -389.637853332 Force two-norm initial, final = 0.0952009 6.34824e-05 Force max component initial, final = 0.0876442 5.38227e-05 Final line search alpha, max atom move = 1 5.38227e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18524 | 0.18524 | 0.18524 | 0.0 | 83.55 Neigh | 0.006964 | 0.006964 | 0.006964 | 0.0 | 3.14 Comm | 0.0068223 | 0.0068223 | 0.0068223 | 0.0 | 3.08 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.13 Other | | 0.02234 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 964419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964419 -389.64382 -389.64382 -40.632512 -47.13008 -64.406202 -10.361255 -389.64382 0 964500 -389.64405 -389.64405 -0.94575497 -1.0070964 -2.502861 0.67269249 -389.64405 0 964600 -389.64405 -389.64405 -0.17372767 -0.9127616 -0.17632142 0.56790001 -389.64405 0 964700 -389.64405 -389.64405 0.03686465 -0.016959125 -0.11799532 0.24554839 -389.64405 0 964800 -389.64405 -389.64405 -0.014258408 -0.044564003 -0.014500659 0.016289438 -389.64405 0 964900 -389.64405 -389.64405 0.0032475663 0.0018887547 0.005425616 0.0024283281 -389.64405 0 965000 -389.64405 -389.64405 6.466983e-05 0.00011718908 2.8729717e-05 4.8090698e-05 -389.64405 0 965100 -389.64405 -389.64405 8.7912313e-07 -4.8271112e-07 1.7873803e-06 1.3327002e-06 -389.64405 0 965200 -389.64405 -389.64405 1.0825429e-08 4.424519e-09 1.5923129e-08 1.2128638e-08 -389.64405 0 965275 -389.64405 -389.64405 -7.3482087e-10 -1.6192533e-09 1.1589784e-09 -1.7441878e-09 -389.64405 0 Loop time of 0.773955 on 1 procs for 856 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643824391 -389.644047358 -389.644047358 Force two-norm initial, final = 0.120168 4.61446e-12 Force max component initial, final = 0.0777434 2.10525e-12 Final line search alpha, max atom move = 1 2.10525e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66116 | 0.66116 | 0.66116 | 0.0 | 85.43 Neigh | 0.0089667 | 0.0089667 | 0.0089667 | 0.0 | 1.16 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 3.00 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.13 Other | | 0.07943 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 965275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965275 -389.66234 -389.66234 -73.780382 -63.981639 -108.70433 -48.65518 -389.66234 0 965300 -389.66285 -389.66285 -6.557376 -0.5337823 -6.6750379 -12.463308 -389.66285 0 965400 -389.66286 -389.66286 0.20575939 0.71042549 -0.23324606 0.14009873 -389.66286 0 965500 -389.66286 -389.66286 0.054175126 0.15352231 0.4421606 -0.43315753 -389.66286 0 965600 -389.66286 -389.66286 -0.0017929655 0.0098765092 -0.011125487 -0.004129919 -389.66286 0 965700 -389.66286 -389.66286 2.1419168e-06 5.1809728e-05 -4.3511142e-05 -1.872836e-06 -389.66286 0 965800 -389.66286 -389.66286 5.6662089e-08 -3.1268153e-07 -2.9493004e-07 7.7759784e-07 -389.66286 0 965819 -389.66286 -389.66286 -5.2971416e-09 -1.1304484e-08 7.1901401e-09 -1.1777081e-08 -389.66286 0 Loop time of 0.486456 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.662343835 -389.662864338 -389.662864338 Force two-norm initial, final = 0.193616 5.02474e-11 Force max component initial, final = 0.131206 1.42138e-11 Final line search alpha, max atom move = 1 1.42138e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40753 | 0.40753 | 0.40753 | 0.0 | 83.77 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 2.76 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 3.12 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.04956 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 965819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965819 -389.69215 -389.69215 -48.218615 22.062412 -138.37239 -28.345867 -389.69215 0 965900 -389.69281 -389.69281 2.2592893 0.35738468 4.0492714 2.3712117 -389.69281 0 966000 -389.69281 -389.69281 -1.5601046 -0.41126027 -2.2172038 -2.0518496 -389.69281 0 966100 -389.69282 -389.69282 -0.27284564 -0.71940259 -0.64496071 0.54582637 -389.69282 0 966200 -389.69282 -389.69282 0.010998537 -0.019562685 0.049296463 0.003261833 -389.69282 0 966300 -389.69282 -389.69282 0.00017838634 0.00076041896 -0.0004265873 0.00020132737 -389.69282 0 966343 -389.69282 -389.69282 -0.00020990161 -0.00032691236 0.00020756188 -0.00051035434 -389.69282 0 Loop time of 0.478952 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 = -389.692151301 -389.692815408 -389.692815408 Force two-norm initial, final = 0.209734 1.01872e-06 Force max component initial, final = 0.166996 6.1589e-07 Final line search alpha, max atom move = 1 6.1589e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40908 | 0.40908 | 0.40908 | 0.0 | 85.41 Neigh | 0.0047102 | 0.0047102 | 0.0047102 | 0.0 | 0.98 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 3.04 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.13 Other | | 0.04987 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 966343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966343 -389.72747 -389.72747 -3.3333637 140.73657 -158.31176 7.5751004 -389.72747 0 966400 -389.72811 -389.72811 -5.1400193 -6.6386361 -6.0644322 -2.7169897 -389.72811 0 966500 -389.72811 -389.72811 -0.045574293 -0.063140701 -0.021591135 -0.051991041 -389.72811 0 966600 -389.72811 -389.72811 -0.0026925852 -0.0017384484 -0.0040632426 -0.0022760646 -389.72811 0 966700 -389.72811 -389.72811 0.00033332875 -0.023296779 0.023591339 0.00070542606 -389.72811 0 966800 -389.72811 -389.72811 7.2543333e-07 2.122576e-05 -2.3909715e-05 4.8602543e-06 -389.72811 0 966900 -389.72811 -389.72811 5.8926573e-08 7.11571e-08 3.1974827e-08 7.3647791e-08 -389.72811 0 966916 -389.72811 -389.72811 2.0092511e-09 1.2646952e-09 1.499104e-09 3.2639543e-09 -389.72811 0 Loop time of 0.525316 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.727466362 -389.728111075 -389.728111075 Force two-norm initial, final = 0.281658 2.12847e-11 Force max component initial, final = 0.191043 4.46881e-12 Final line search alpha, max atom move = 1 4.46881e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44958 | 0.44958 | 0.44958 | 0.0 | 85.58 Neigh | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 0.89 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.05447 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966916 -389.76118 -389.76118 17.845779 217.10374 -176.21828 12.65187 -389.76118 0 967000 -389.7617 -389.7617 0.60304769 1.3378998 -1.3844536 1.8556969 -389.7617 0 967100 -389.76171 -389.76171 0.15950279 0.49029175 -0.90669018 0.89490679 -389.76171 0 967200 -389.76171 -389.76171 0.10585246 0.027458019 -0.01781019 0.30790956 -389.76171 0 967300 -389.76171 -389.76171 -0.0055388764 -0.073408285 -0.13781771 0.19460937 -389.76171 0 967400 -389.76171 -389.76171 -0.00019673781 -0.00038909455 0.00013786019 -0.00033897908 -389.76171 0 967500 -389.76171 -389.76171 7.1542193e-07 -1.6715186e-05 -6.7196769e-06 2.5581128e-05 -389.76171 0 967600 -389.76171 -389.76171 1.092074e-07 -4.2014998e-08 2.221451e-07 1.474921e-07 -389.76171 0 967679 -389.76171 -389.76171 -2.7989305e-09 9.5997891e-10 1.3411672e-09 -1.0697938e-08 -389.76171 0 Loop time of 0.71217 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 = -389.761180077 -389.761705532 -389.761705532 Force two-norm initial, final = 0.353327 1.82762e-11 Force max component initial, final = 0.26198 1.29093e-11 Final line search alpha, max atom move = 1 1.29093e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60457 | 0.60457 | 0.60457 | 0.0 | 84.89 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 1.51 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 3.04 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.13 Other | | 0.07405 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 967679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967679 -389.78628 -389.78628 8.2104799 238.31891 -193.75485 -19.93262 -389.78628 0 967700 -389.7866 -389.7866 -4.9541391 10.43248 -24.439172 -0.8557251 -389.7866 0 967800 -389.78661 -389.78661 0.14212128 -0.17244326 0.41334894 0.18545815 -389.78661 0 967900 -389.78661 -389.78661 0.058993098 0.090125207 0.058553218 0.028300869 -389.78661 0 967996 -389.78661 -389.78661 -0.0012532727 -0.0028911701 0.00016926479 -0.0010379127 -389.78661 0 Loop time of 0.291787 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.786283519 -389.786606927 -389.786606927 Force two-norm initial, final = 0.378983 4.16922e-06 Force max component initial, final = 0.287577 3.48809e-06 Final line search alpha, max atom move = 1 3.48809e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24222 | 0.24222 | 0.24222 | 0.0 | 83.01 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 3.64 Comm | 0.0090613 | 0.0090613 | 0.0090613 | 0.0 | 3.11 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.13 Other | | 0.02946 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 967996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967996 -389.79589 -389.79589 -13.663662 220.07297 -207.03533 -54.028626 -389.79589 0 968000 -389.79595 -389.79595 78.753602 49.438654 47.534575 139.28758 -389.79595 0 968100 -389.79599 -389.79599 -0.41910872 -2.8036345 3.1126019 -1.5662936 -389.79599 0 968200 -389.79599 -389.79599 -0.4012543 -0.53902057 -0.4163242 -0.24841812 -389.79599 0 968300 -389.79599 -389.79599 -0.19565116 -0.44504834 0.10756321 -0.24946835 -389.79599 0 968400 -389.79599 -389.79599 0.0058597267 0.0053682599 0.0077967626 0.0044141578 -389.79599 0 968500 -389.79599 -389.79599 0.00016099778 0.00017100638 0.00022793011 8.4056862e-05 -389.79599 0 968539 -389.79599 -389.79599 0.0001512726 0.0002312044 0.00017975173 4.2861666e-05 -389.79599 0 Loop time of 0.486697 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 = -389.795885379 -389.795989695 -389.795989695 Force two-norm initial, final = 0.371556 3.60185e-07 Force max component initial, final = 0.265554 2.78929e-07 Final line search alpha, max atom move = 1 2.78929e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41124 | 0.41124 | 0.41124 | 0.0 | 84.50 Neigh | 0.0096765 | 0.0096765 | 0.0096765 | 0.0 | 1.99 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.10 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.04991 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 968539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968539 -389.78327 -389.78327 -19.390409 181.68517 -208.47388 -31.382516 -389.78327 0 968600 -389.78337 -389.78337 0.32708868 0.20768189 0.46325277 0.31033137 -389.78337 0 968700 -389.78337 -389.78337 -0.052077108 0.079927648 -0.16935776 -0.06680121 -389.78337 0 968800 -389.78337 -389.78337 -0.075370222 -0.10984762 -0.062889619 -0.053373426 -389.78337 0 968900 -389.78337 -389.78337 -0.030777644 0.10735575 -0.14531429 -0.054374393 -389.78337 0 969000 -389.78337 -389.78337 -1.1983037e-05 -3.3135589e-06 -2.668718e-05 -5.948371e-06 -389.78337 0 969100 -389.78337 -389.78337 5.5674465e-08 1.0301303e-07 3.6162942e-08 2.7847422e-08 -389.78337 0 969193 -389.78337 -389.78337 -5.1974568e-09 3.5444734e-09 -1.8651936e-09 -1.727165e-08 -389.78337 0 Loop time of 0.568752 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 = -389.783268954 -389.783369369 -389.783369369 Force two-norm initial, final = 0.338116 2.23623e-11 Force max component initial, final = 0.251549 2.08402e-11 Final line search alpha, max atom move = 1 2.08402e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 85.82 Neigh | 0.0037169 | 0.0037169 | 0.0037169 | 0.0 | 0.65 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 3.00 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.13 Other | | 0.05896 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969193 -389.74313 -389.74313 11.912547 136.81912 -190.37863 89.297145 -389.74313 0 969200 -389.74384 -389.74384 14.705319 71.962759 -5.4799766 -22.366825 -389.74384 0 969300 -389.74396 -389.74396 0.37652746 2.7504727 1.6459153 -3.2668056 -389.74396 0 969400 -389.74396 -389.74396 -1.2853857 -0.15773294 -1.4985398 -2.1998843 -389.74396 0 969500 -389.74396 -389.74396 -0.94446459 0.43716793 -1.0641856 -2.2063761 -389.74396 0 969600 -389.74396 -389.74396 -0.11837319 0.013639673 -0.066493038 -0.3022662 -389.74396 0 969700 -389.74396 -389.74396 -0.022781508 -0.013725115 -0.0078334004 -0.046786008 -389.74396 0 969761 -389.74396 -389.74396 0.022699344 0.041070238 -0.0086148989 0.035642694 -389.74396 0 Loop time of 0.523777 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.743127987 -389.743957891 -389.743957891 Force two-norm initial, final = 0.328467 6.94491e-05 Force max component initial, final = 0.229711 4.9554e-05 Final line search alpha, max atom move = 1 4.9554e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43756 | 0.43756 | 0.43756 | 0.0 | 83.54 Neigh | 0.015487 | 0.015487 | 0.015487 | 0.0 | 2.96 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 3.09 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.13 Other | | 0.05375 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969761 -389.67448 -389.67448 86.744878 99.374333 -149.49564 310.35594 -389.67448 0 969800 -389.6772 -389.6772 -6.8752492 52.663529 -46.936818 -26.352459 -389.6772 0 969900 -389.67727 -389.67727 1.2253127 -0.22195247 2.6924552 1.2054352 -389.67727 0 970000 -389.67728 -389.67728 -0.18732178 -0.32125373 -0.32796111 0.087249512 -389.67728 0 970100 -389.67728 -389.67728 -0.049154471 -0.066241977 -0.15457156 0.073350125 -389.67728 0 970200 -389.67728 -389.67728 -0.00013229401 0.00050660667 0.00085436014 -0.0017578488 -389.67728 0 970221 -389.67728 -389.67728 0.00022805483 0.00043774294 -0.0002246171 0.00047103865 -389.67728 0 Loop time of 0.432102 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.67448478 -389.677276339 -389.677276339 Force two-norm initial, final = 0.488338 9.3782e-07 Force max component initial, final = 0.374499 5.68369e-07 Final line search alpha, max atom move = 1 5.68369e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34039 | 0.34039 | 0.34039 | 0.0 | 78.77 Neigh | 0.034349 | 0.034349 | 0.034349 | 0.0 | 7.95 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 3.38 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.04216 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 970221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970221 -389.58335 -389.58335 197.47237 86.954254 -90.152723 595.61557 -389.58335 0 970300 -389.58921 -389.58921 9.8617288 9.0321976 12.344691 8.2082982 -389.58921 0 970400 -389.58928 -389.58928 -1.3454703 -2.3462316 -1.5564467 -0.13373268 -389.58928 0 970500 -389.58928 -389.58928 -0.1693093 -1.262601 0.4612711 0.29340196 -389.58928 0 970600 -389.58928 -389.58928 -0.032002498 -0.034874451 0.10705178 -0.16818482 -389.58928 0 970700 -389.58928 -389.58928 -0.060796142 -0.0028448314 -0.18170662 0.0021630268 -389.58928 0 970800 -389.58928 -389.58928 0.0046678509 -0.017509048 0.0077163899 0.023796211 -389.58928 0 970900 -389.58928 -389.58928 0.00077914528 0.00039180285 0.00032836352 0.0016172695 -389.58928 0 971000 -389.58928 -389.58928 1.6894445e-07 1.789598e-06 -1.4584885e-06 1.757239e-07 -389.58928 0 971078 -389.58928 -389.58928 -1.3546706e-08 -3.8124788e-08 1.2827017e-07 -1.307855e-07 -389.58928 0 Loop time of 0.790329 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.58335436 -389.589280766 -389.589280766 Force two-norm initial, final = 0.800798 2.26957e-10 Force max component initial, final = 0.718848 1.57841e-10 Final line search alpha, max atom move = 1 1.57841e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64426 | 0.64426 | 0.64426 | 0.0 | 81.52 Neigh | 0.039335 | 0.039335 | 0.039335 | 0.0 | 4.98 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 3.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.12 Other | | 0.07998 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 971078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971078 -389.48221 -389.48221 308.761 96.876622 -29.448475 858.85486 -389.48221 0 971100 -389.49053 -389.49053 4.5785278 -54.357506 60.618271 7.4748183 -389.49053 0 971200 -389.49135 -389.49135 10.942717 7.0672012 8.256074 17.504877 -389.49135 0 971300 -389.49136 -389.49136 1.1287441 1.2855786 2.9546948 -0.85404113 -389.49136 0 971400 -389.49136 -389.49136 1.0254545 1.7153744 1.5849865 -0.22399728 -389.49136 0 971500 -389.49137 -389.49137 0.041216767 -0.0051312392 0.030780095 0.098001444 -389.49137 0 971600 -389.49137 -389.49137 0.18131353 0.29382587 0.036041357 0.21407336 -389.49137 0 971700 -389.49137 -389.49137 0.021132531 0.025666883 0.008837013 0.028893697 -389.49137 0 971800 -389.49137 -389.49137 1.9573174e-06 -1.3997179e-05 5.8415208e-06 1.402761e-05 -389.49137 0 971854 -389.49137 -389.49137 4.7548066e-08 -4.3763992e-07 -5.2315274e-07 1.1034369e-06 -389.49137 0 Loop time of 0.726456 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482208595 -389.491365081 -389.491365081 Force two-norm initial, final = 1.11249 6.34354e-09 Force max component initial, final = 1.03692 1.67547e-09 Final line search alpha, max atom move = 1 1.67547e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58835 | 0.58835 | 0.58835 | 0.0 | 80.99 Neigh | 0.041218 | 0.041218 | 0.041218 | 0.0 | 5.67 Comm | 0.02345 | 0.02345 | 0.02345 | 0.0 | 3.23 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.13 Other | | 0.07232 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 971854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971854 -389.38417 -389.38417 356.60793 80.547569 2.3278793 986.94834 -389.38417 0 971900 -389.39426 -389.39426 -32.523785 -56.01327 -5.7465341 -35.811551 -389.39426 0 972000 -389.39466 -389.39466 5.0518493 12.570165 -7.3016682 9.8870512 -389.39466 0 972100 -389.39467 -389.39467 -2.0534428 3.3800528 0.020854014 -9.5612352 -389.39467 0 972200 -389.39468 -389.39468 -0.39920178 1.4389576 -0.412748 -2.223815 -389.39468 0 972300 -389.39468 -389.39468 0.062423229 0.89743818 -0.59324856 -0.11691993 -389.39468 0 972400 -389.39468 -389.39468 0.0025940637 0.0041150367 0.0035623224 0.00010483198 -389.39468 0 972500 -389.39468 -389.39468 0.00014416465 0.00013079254 0.00020405916 9.7642261e-05 -389.39468 0 972600 -389.39468 -389.39468 1.2048477e-06 1.0920696e-06 1.0571482e-06 1.4653255e-06 -389.39468 0 972700 -389.39468 -389.39468 7.5926518e-10 4.8572911e-09 1.0176173e-10 -2.6812573e-09 -389.39468 0 972754 -389.39468 -389.39468 -6.0734536e-09 -5.7444569e-09 -7.5561268e-09 -4.919777e-09 -389.39468 0 Loop time of 0.851191 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384174406 -389.394677653 -389.394677653 Force two-norm initial, final = 1.263 1.33403e-11 Force max component initial, final = 1.19221 9.13259e-12 Final line search alpha, max atom move = 1 9.13259e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67745 | 0.67745 | 0.67745 | 0.0 | 79.59 Neigh | 0.062758 | 0.062758 | 0.062758 | 0.0 | 7.37 Comm | 0.027812 | 0.027812 | 0.027812 | 0.0 | 3.27 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.12 Other | | 0.08193 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 140 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 : 972754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972754 -389.29486 -389.29486 317.81453 0.0071281304 -5.7633528 959.19982 -389.29486 0 972800 -389.30402 -389.30402 -11.861224 -30.126257 5.4578478 -10.915263 -389.30402 0 972900 -389.30438 -389.30438 0.91291315 2.9207756 0.60931299 -0.79134911 -389.30438 0 973000 -389.30439 -389.30439 0.84704939 1.9879282 0.78126644 -0.22804648 -389.30439 0 973100 -389.30439 -389.30439 -0.50591194 -0.31099274 0.084001258 -1.2907443 -389.30439 0 973200 -389.30439 -389.30439 0.3878362 1.2135971 -0.10822931 0.058140865 -389.30439 0 973300 -389.30439 -389.30439 0.10935181 0.22999407 0.096866804 0.0011945502 -389.30439 0 973400 -389.30439 -389.30439 -0.0055149331 -0.045502549 0.037083206 -0.0081254564 -389.30439 0 973500 -389.30439 -389.30439 0.042738827 0.036662621 0.046796725 0.044757133 -389.30439 0 973558 -389.30439 -389.30439 4.729065e-05 -0.00014934555 0.00026901826 2.2199242e-05 -389.30439 0 Loop time of 0.75592 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294862761 -389.304390001 -389.304390001 Force two-norm initial, final = 1.22217 5.36197e-07 Force max component initial, final = 1.15938 3.2532e-07 Final line search alpha, max atom move = 1 3.2532e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62303 | 0.62303 | 0.62303 | 0.0 | 82.42 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 4.10 Comm | 0.024017 | 0.024017 | 0.024017 | 0.0 | 3.18 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.13 Other | | 0.07673 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 973558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973558 -389.21312 -389.21312 249.39051 -100.22545 -21.957447 870.35442 -389.21312 0 973600 -389.2204 -389.2204 -35.461092 -13.568208 -63.219472 -29.595597 -389.2204 0 973700 -389.22092 -389.22092 -9.054607 -9.7146157 -9.6701228 -7.7790827 -389.22092 0 973800 -389.22092 -389.22092 -0.91791512 -0.26789945 -0.23095906 -2.2548868 -389.22092 0 973900 -389.22092 -389.22092 0.37606907 -0.72584727 0.80562589 1.0484286 -389.22092 0 974000 -389.22092 -389.22092 -0.0087278817 -0.13728227 0.099325338 0.011773292 -389.22092 0 974100 -389.22092 -389.22092 0.0008839714 -0.0085003561 0.036864929 -0.025712659 -389.22092 0 974200 -389.22092 -389.22092 0.00029786219 -0.0020127336 0.0027127516 0.00019356861 -389.22092 0 974300 -389.22092 -389.22092 1.1773221e-05 -0.00010303085 -7.6154971e-05 0.00021450549 -389.22092 0 974392 -389.22092 -389.22092 -5.9554073e-08 -6.953399e-08 -5.368601e-08 -5.5442221e-08 -389.22092 0 Loop time of 0.787704 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 = -389.213122861 -389.220924596 -389.220924596 Force two-norm initial, final = 1.11608 5.53362e-10 Force max component initial, final = 1.05256 1.60258e-10 Final line search alpha, max atom move = 1 1.60258e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63656 | 0.63656 | 0.63656 | 0.0 | 80.81 Neigh | 0.048176 | 0.048176 | 0.048176 | 0.0 | 6.12 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 3.19 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.12 Other | | 0.07671 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 974392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974392 -389.23155 -389.23155 5.7937293 -13.384197 75.781617 -45.016232 -389.23155 0 974400 -389.23159 -389.23159 7.9795342 7.7651478 13.19055 2.9829047 -389.23159 0 974500 -389.23161 -389.23161 -0.89065446 0.48435153 -2.2692778 -0.88703715 -389.23161 0 974600 -389.23161 -389.23161 -0.15611222 0.072408551 -0.31956687 -0.22117833 -389.23161 0 974700 -389.23161 -389.23161 -0.024257417 0.022599524 -0.0384056 -0.056966175 -389.23161 0 974800 -389.23161 -389.23161 -0.00010858744 -0.0018862843 0.0019246681 -0.00036414612 -389.23161 0 974900 -389.23161 -389.23161 -4.6414604e-06 -5.6980607e-06 -2.4961993e-06 -5.7301211e-06 -389.23161 0 975000 -389.23161 -389.23161 4.6519092e-08 4.4174879e-07 -1.7202891e-07 -1.3016261e-07 -389.23161 0 975100 -389.23161 -389.23161 1.1695015e-08 9.1665941e-09 3.0722737e-08 -4.8042847e-09 -389.23161 0 975102 -389.23161 -389.23161 1.3801648e-09 5.9427421e-10 4.9290935e-10 3.0533109e-09 -389.23161 0 Loop time of 0.623503 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 = -389.231551995 -389.231606029 -389.231606029 Force two-norm initial, final = 0.112016 6.56156e-12 Force max component initial, final = 0.0916881 3.69428e-12 Final line search alpha, max atom move = 1 3.69428e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53154 | 0.53154 | 0.53154 | 0.0 | 85.25 Neigh | 0.0094769 | 0.0094769 | 0.0094769 | 0.0 | 1.52 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 2.98 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.13 Other | | 0.06294 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 975102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975102 -389.14966 -389.14966 223.42848 -120.79881 2.8788471 788.20539 -389.14966 0 975200 -389.15598 -389.15598 -29.262109 -41.292192 -21.568736 -24.925399 -389.15598 0 975300 -389.156 -389.156 0.24470009 -0.13944064 0.66849964 0.20504128 -389.156 0 975400 -389.156 -389.156 0.12862841 -0.42406305 0.46443798 0.34551031 -389.156 0 975500 -389.156 -389.156 -0.0023396104 0.004300578 -0.0030433087 -0.0082761004 -389.156 0 975600 -389.156 -389.156 0.0050161334 -0.0077046061 0.014608374 0.0081446322 -389.156 0 975700 -389.156 -389.156 9.7236383e-06 -1.4815834e-06 1.2517642e-05 1.8134856e-05 -389.156 0 975800 -389.156 -389.156 9.6044668e-09 -1.2863194e-08 -3.0059752e-08 7.1736346e-08 -389.156 0 975874 -389.156 -389.156 -1.8228598e-08 -2.0944216e-08 -3.2004681e-08 -1.7368979e-09 -389.156 0 Loop time of 0.727906 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149662343 -389.156000005 -389.156000005 Force two-norm initial, final = 1.01387 4.76188e-11 Force max component initial, final = 0.953637 3.8736e-11 Final line search alpha, max atom move = 1 3.8736e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59892 | 0.59892 | 0.59892 | 0.0 | 82.28 Neigh | 0.032864 | 0.032864 | 0.032864 | 0.0 | 4.51 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 3.13 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.13 Other | | 0.07224 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 975874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975874 -389.08293 -389.08293 193.09538 -124.08429 11.872644 691.49778 -389.08293 0 975900 -389.08733 -389.08733 13.819474 119.82965 -61.147684 -17.223539 -389.08733 0 976000 -389.08784 -389.08784 0.38532524 -2.3806462 1.7448606 1.7917613 -389.08784 0 976100 -389.08785 -389.08785 -0.93229127 -1.2986546 0.075874625 -1.5740939 -389.08785 0 976200 -389.08785 -389.08785 0.8308682 0.80179204 1.2283086 0.46250399 -389.08785 0 976300 -389.08785 -389.08785 -0.010824345 -0.00097901428 0.038121989 -0.069616011 -389.08785 0 976400 -389.08785 -389.08785 -0.012768421 -0.012042085 -0.024966739 -0.0012964383 -389.08785 0 976500 -389.08785 -389.08785 -0.00016150987 -0.00012861318 -0.00019979254 -0.00015612389 -389.08785 0 976600 -389.08785 -389.08785 -9.2413337e-08 -1.9215936e-06 8.052219e-07 8.3913165e-07 -389.08785 0 976700 -389.08785 -389.08785 3.4791071e-09 4.2852251e-09 5.5179234e-09 6.341728e-10 -389.08785 0 976752 -389.08785 -389.08785 8.8145123e-10 -4.6181452e-10 1.1832402e-09 1.922928e-09 -389.08785 0 Loop time of 0.771507 on 1 procs for 878 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082930796 -389.087846069 -389.087846069 Force two-norm initial, final = 0.892948 7.1865e-12 Force max component initial, final = 0.836983 2.32742e-12 Final line search alpha, max atom move = 1 2.32742e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63163 | 0.63163 | 0.63163 | 0.0 | 81.87 Neigh | 0.038796 | 0.038796 | 0.038796 | 0.0 | 5.03 Comm | 0.024422 | 0.024422 | 0.024422 | 0.0 | 3.17 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.13 Other | | 0.07549 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 976752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976752 -389.02466 -389.02466 183.53403 -75.054893 23.337482 602.3195 -389.02466 0 976800 -389.02832 -389.02832 -98.155541 -174.19701 -37.627621 -82.641996 -389.02832 0 976900 -389.02843 -389.02843 -1.726723 -2.5273259 1.9928597 -4.6457028 -389.02843 0 977000 -389.02844 -389.02844 0.51415028 0.018007872 0.42019357 1.1042494 -389.02844 0 977100 -389.02844 -389.02844 0.39393396 0.26224353 0.6654534 0.25410495 -389.02844 0 977200 -389.02844 -389.02844 -0.054987498 0.056645855 -0.075697549 -0.1459108 -389.02844 0 977300 -389.02844 -389.02844 0.0013745995 -0.00025437832 0.004069931 0.000308246 -389.02844 0 977400 -389.02844 -389.02844 2.7059056e-05 -0.00025135881 0.00043452248 -0.0001019865 -389.02844 0 977500 -389.02844 -389.02844 -8.6533727e-07 1.0334348e-05 8.8641778e-06 -2.1794538e-05 -389.02844 0 977600 -389.02844 -389.02844 6.2111925e-09 1.272586e-08 2.3215346e-09 3.5861833e-09 -389.02844 0 977650 -389.02844 -389.02844 -1.5189126e-08 -2.8059417e-08 -1.778613e-08 2.7816974e-10 -389.02844 0 Loop time of 0.81275 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024663782 -389.028439684 -389.028439684 Force two-norm initial, final = 0.77203 4.06853e-11 Force max component initial, final = 0.729316 3.39894e-11 Final line search alpha, max atom move = 1 3.39894e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66626 | 0.66626 | 0.66626 | 0.0 | 81.98 Neigh | 0.036694 | 0.036694 | 0.036694 | 0.0 | 4.51 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 3.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.12 Other | | 0.08237 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 977650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977650 -388.97698 -388.97698 181.07275 -0.45786625 29.688906 513.98721 -388.97698 0 977700 -388.97965 -388.97965 -15.194139 -8.6610099 -22.359817 -14.56159 -388.97965 0 977800 -388.97977 -388.97977 3.0919187 1.5939646 6.9328751 0.74891647 -388.97977 0 977900 -388.97978 -388.97978 -1.7863002 -1.1761399 -5.5462935 1.3635328 -388.97978 0 978000 -388.97978 -388.97978 -0.2197451 -2.0300461 -1.1441686 2.5149794 -388.97978 0 978100 -388.97978 -388.97978 -0.2188219 -0.40010094 -0.37939091 0.12302615 -388.97978 0 978200 -388.97978 -388.97978 0.069462589 0.019428585 0.15780585 0.031153327 -388.97978 0 978300 -388.97978 -388.97978 -0.042141847 -0.031806423 -0.069765143 -0.024853973 -388.97978 0 978400 -388.97978 -388.97978 0.00044695949 7.0811901e-05 -0.00014116474 0.0014112313 -388.97978 0 978500 -388.97978 -388.97978 1.3772204e-07 -2.9407239e-07 1.8514283e-08 6.8872424e-07 -388.97978 0 978600 -388.97978 -388.97978 2.1386973e-08 -7.2306026e-08 -7.7286459e-08 2.1375341e-07 -388.97978 0 978685 -388.97978 -388.97978 -2.162623e-09 9.5840719e-09 -1.2522804e-08 -3.5491371e-09 -388.97978 0 Loop time of 0.955054 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976977836 -388.979781299 -388.979781299 Force two-norm initial, final = 0.654075 2.01439e-11 Force max component initial, final = 0.622584 1.51736e-11 Final line search alpha, max atom move = 1 1.51736e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78359 | 0.78359 | 0.78359 | 0.0 | 82.05 Neigh | 0.041798 | 0.041798 | 0.041798 | 0.0 | 4.38 Comm | 0.030796 | 0.030796 | 0.030796 | 0.0 | 3.22 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.13 Other | | 0.09737 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 978685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978685 -388.94175 -388.94175 169.36623 65.477458 24.782294 417.83894 -388.94175 0 978700 -388.94328 -388.94328 -23.446614 -3.7220016 -11.23748 -55.38036 -388.94328 0 978800 -388.94365 -388.94365 0.98634923 1.7020593 -0.37212353 1.6291119 -388.94365 0 978900 -388.94366 -388.94366 0.69837658 1.3810324 -2.4149079 3.1290052 -388.94366 0 979000 -388.94366 -388.94366 0.38818223 1.0020367 -0.61705117 0.77956116 -388.94366 0 979100 -388.94366 -388.94366 -0.039667529 -0.043407203 -0.043462862 -0.032132522 -388.94366 0 979200 -388.94366 -388.94366 -0.015008599 0.052921677 0.020150908 -0.11809838 -388.94366 0 979300 -388.94366 -388.94366 -0.0015990511 0.0055767884 -0.021545658 0.011171717 -388.94366 0 979400 -388.94366 -388.94366 -3.4002938e-07 -0.00026003288 -0.00033546443 0.00059447722 -388.94366 0 979500 -388.94366 -388.94366 -3.0441727e-06 -2.5984831e-06 -4.592577e-06 -1.9414579e-06 -388.94366 0 979524 -388.94366 -388.94366 3.9785339e-07 4.541064e-07 4.4167911e-07 2.9777467e-07 -388.94366 0 Loop time of 0.725934 on 1 procs for 839 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941749059 -388.943658264 -388.943658264 Force two-norm initial, final = 0.537033 8.8218e-10 Force max component initial, final = 0.5063 5.504e-10 Final line search alpha, max atom move = 1 5.504e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60433 | 0.60433 | 0.60433 | 0.0 | 83.25 Neigh | 0.026099 | 0.026099 | 0.026099 | 0.0 | 3.60 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 3.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.07198 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 979524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979524 -388.91977 -388.91977 146.74729 111.48233 15.137601 313.62192 -388.91977 0 979600 -388.92085 -388.92085 3.8709631 1.9483353 2.713669 6.950885 -388.92085 0 979700 -388.92089 -388.92089 -0.04547676 0.42594771 0.41468305 -0.97706104 -388.92089 0 979800 -388.92089 -388.92089 -0.020666292 -0.067929077 0.18412926 -0.17819906 -388.92089 0 979900 -388.92089 -388.92089 0.00029497884 -0.0034774296 0.007625925 -0.0032635589 -388.92089 0 980000 -388.92089 -388.92089 4.9370255e-05 -0.00026344487 0.00019353419 0.00021802145 -388.92089 0 980050 -388.92089 -388.92089 9.2927002e-06 1.9650055e-05 3.7016803e-05 -2.8788758e-05 -388.92089 0 Loop time of 0.495267 on 1 procs for 526 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919773864 -388.920885647 -388.920885647 Force two-norm initial, final = 0.420278 6.98645e-08 Force max component initial, final = 0.380144 4.48811e-08 Final line search alpha, max atom move = 1 4.48811e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39282 | 0.39282 | 0.39282 | 0.0 | 79.31 Neigh | 0.03765 | 0.03765 | 0.03765 | 0.0 | 7.60 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.28 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.13 Other | | 0.04779 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980050 -388.90951 -388.90951 101.63256 104.43991 5.7568665 194.70092 -388.90951 0 980100 -388.90993 -388.90993 3.2690867 6.0772908 -0.14588648 3.8758558 -388.90993 0 980200 -388.90995 -388.90995 -0.23824721 2.1524093 0.74588934 -3.6130403 -388.90995 0 980300 -388.90995 -388.90995 -0.046863173 -0.041752115 -0.10282723 0.0039898265 -388.90995 0 980336 -388.90995 -388.90995 -0.078483516 -0.019831611 -0.12090539 -0.094713543 -388.90995 0 Loop time of 0.259892 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909513935 -388.909953326 -388.909953326 Force two-norm initial, final = 0.277241 0.000212486 Force max component initial, final = 0.236064 0.00014662 Final line search alpha, max atom move = 1 0.00014662 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20843 | 0.20843 | 0.20843 | 0.0 | 80.20 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 6.70 Comm | 0.0085139 | 0.0085139 | 0.0085139 | 0.0 | 3.28 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.13 Other | | 0.02514 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 980336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980336 -388.90695 -388.90695 35.183521 42.04359 -4.0525866 67.55956 -388.90695 0 980400 -388.907 -388.907 0.1358409 -0.041976762 -0.10148353 0.55098299 -388.907 0 980500 -388.907 -388.907 -0.026684404 -0.20861415 -0.11665291 0.24521385 -388.907 0 980600 -388.907 -388.907 -0.057524394 0.011133645 -0.19342341 0.0097165781 -388.907 0 980700 -388.907 -388.907 0.41448528 0.82530592 0.074889425 0.34326049 -388.907 0 980800 -388.907 -388.907 0.00050076147 -0.00053834711 0.0012409908 0.00079964077 -388.907 0 980900 -388.907 -388.907 0.0016823484 0.00089676681 0.0054186324 -0.001268354 -388.907 0 980947 -388.907 -388.907 -0.00015943964 -0.00047937245 -0.0001423223 0.00014337582 -388.907 0 Loop time of 0.546269 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906949035 -388.907000419 -388.907000419 Force two-norm initial, final = 0.0994426 6.33079e-07 Force max component initial, final = 0.0819277 5.81346e-07 Final line search alpha, max atom move = 1 5.81346e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46225 | 0.46225 | 0.46225 | 0.0 | 84.62 Neigh | 0.0099185 | 0.0099185 | 0.0099185 | 0.0 | 1.82 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.14 Other | | 0.0565 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 980947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980947 -388.90976 -388.90976 -29.438216 -20.600355 -14.497929 -53.216365 -388.90976 0 981000 -388.9098 -388.9098 0.17913463 -3.723051 5.1011515 -0.84069661 -388.9098 0 981100 -388.9098 -388.9098 0.11407093 -0.73164228 0.31961698 0.75423809 -388.9098 0 981200 -388.9098 -388.9098 -0.016057813 0.16538051 0.29996276 -0.5135167 -388.9098 0 981300 -388.9098 -388.9098 0.0083835831 0.42178783 -1.0610192 0.66438211 -388.9098 0 981400 -388.9098 -388.9098 -7.3712389e-05 -0.00084896244 0.00052335983 0.00010446544 -388.9098 0 981500 -388.9098 -388.9098 1.0255833e-06 -4.4695719e-07 -2.0588614e-06 5.5825684e-06 -388.9098 0 981600 -388.9098 -388.9098 2.3278126e-07 -1.0903054e-06 -1.9430601e-06 3.7317093e-06 -388.9098 0 981700 -388.9098 -388.9098 -1.6612676e-07 -2.6582883e-07 -2.0916011e-07 -2.3391348e-08 -388.9098 0 981777 -388.9098 -388.9098 4.0963685e-09 5.5317805e-09 4.176065e-09 2.58126e-09 -388.9098 0 Loop time of 0.714466 on 1 procs for 830 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909760921 -388.909800884 -388.909800884 Force two-norm initial, final = 0.0746132 1.31615e-11 Force max component initial, final = 0.0645383 6.70837e-12 Final line search alpha, max atom move = 1 6.70837e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60853 | 0.60853 | 0.60853 | 0.0 | 85.17 Neigh | 0.0098097 | 0.0098097 | 0.0098097 | 0.0 | 1.37 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 3.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.13 Other | | 0.07338 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 981777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981777 -388.92015 -388.92015 -94.233642 -78.04472 -25.634897 -179.02131 -388.92015 0 981800 -388.92049 -388.92049 -48.630555 24.640345 -123.47306 -47.058949 -388.92049 0 981900 -388.92056 -388.92056 -0.18654801 -0.15442149 0.21487743 -0.62009996 -388.92056 0 982000 -388.92056 -388.92056 0.25220917 0.13814604 -0.21891533 0.83739679 -388.92056 0 982100 -388.92056 -388.92056 -0.25258189 -0.53028669 0.0041653332 -0.23162432 -388.92056 0 982200 -388.92056 -388.92056 0.046256966 0.058215584 0.12804077 -0.047485453 -388.92056 0 982300 -388.92056 -388.92056 0.049582514 0.0024442122 0.073870273 0.072433057 -388.92056 0 982400 -388.92056 -388.92056 0.0024352924 0.0030991946 -0.0058695761 0.010076259 -388.92056 0 982440 -388.92056 -388.92056 0.00088077965 -0.00079661979 -0.00056102451 0.0039999832 -388.92056 0 Loop time of 0.611794 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 = -388.920151408 -388.92056053 -388.92056053 Force two-norm initial, final = 0.248017 5.06759e-06 Force max component initial, final = 0.217096 4.85047e-06 Final line search alpha, max atom move = 1 4.85047e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50498 | 0.50498 | 0.50498 | 0.0 | 82.54 Neigh | 0.025707 | 0.025707 | 0.025707 | 0.0 | 4.20 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 3.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.06096 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 982440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982440 -388.94212 -388.94212 -144.00268 -93.506261 -36.327319 -302.17447 -388.94212 0 982500 -388.94314 -388.94314 -39.454446 -47.549048 -65.702251 -5.1120396 -388.94314 0 982600 -388.94322 -388.94322 0.1694723 -5.0005896 -1.9249953 7.4340018 -388.94322 0 982700 -388.94322 -388.94322 0.79042726 -0.0058261116 1.7390843 0.63802355 -388.94322 0 982800 -388.94322 -388.94322 0.36744434 -1.6157655 3.0949802 -0.37688162 -388.94322 0 982900 -388.94322 -388.94322 0.17237277 0.75099762 0.22188833 -0.45576765 -388.94322 0 983000 -388.94322 -388.94322 0.0030978186 0.028733344 -0.011355385 -0.0080845029 -388.94322 0 983100 -388.94322 -388.94322 0.0001675059 -0.00088436945 0.0013912095 -4.3223427e-06 -388.94322 0 983200 -388.94322 -388.94322 -4.022246e-08 1.150029e-08 -5.6290909e-07 4.3074142e-07 -388.94322 0 983300 -388.94322 -388.94322 -5.0237412e-09 -2.1744509e-08 -3.060132e-08 3.7274606e-08 -388.94322 0 983360 -388.94322 -388.94322 3.7926049e-09 2.3238168e-09 9.3632239e-10 8.1176754e-09 -388.94322 0 Loop time of 0.841034 on 1 procs for 920 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 = -388.942120802 -388.943220281 -388.943220281 Force two-norm initial, final = 0.40118 1.99073e-11 Force max component initial, final = 0.366375 9.84172e-12 Final line search alpha, max atom move = 1 9.84172e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68334 | 0.68334 | 0.68334 | 0.0 | 81.25 Neigh | 0.045626 | 0.045626 | 0.045626 | 0.0 | 5.42 Comm | 0.027168 | 0.027168 | 0.027168 | 0.0 | 3.23 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.13 Other | | 0.08364 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983360 -388.97745 -388.97745 -167.36087 -55.428706 -45.556466 -401.09742 -388.97745 0 983400 -388.97916 -388.97916 -21.835014 -45.520083 -23.28449 3.2995311 -388.97916 0 983500 -388.97932 -388.97932 0.98586314 -3.3274155 11.418473 -5.1334683 -388.97932 0 983600 -388.97932 -388.97932 0.082922163 0.006458668 -0.13452467 0.37683249 -388.97932 0 983700 -388.97932 -388.97932 0.060708904 0.034291878 -0.12857371 0.27640854 -388.97932 0 983800 -388.97932 -388.97932 0.0078254041 0.019085569 -0.02936985 0.033760493 -388.97932 0 983900 -388.97932 -388.97932 -0.00028847536 -0.00075120903 -8.1251709e-05 -3.296534e-05 -388.97932 0 984000 -388.97932 -388.97932 -7.0973263e-05 9.1129581e-06 -6.1858172e-05 -0.00016017457 -388.97932 0 984100 -388.97932 -388.97932 3.2878548e-06 3.2819083e-06 3.4230203e-06 3.1586357e-06 -388.97932 0 984197 -388.97932 -388.97932 6.4320584e-09 4.2859163e-09 6.0007753e-09 9.0094836e-09 -388.97932 0 Loop time of 0.766491 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977446772 -388.979320787 -388.979320787 Force two-norm initial, final = 0.515026 2.02497e-11 Force max component initial, final = 0.486177 1.092e-11 Final line search alpha, max atom move = 1 1.092e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62173 | 0.62173 | 0.62173 | 0.0 | 81.11 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 5.49 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.28 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.12 Other | | 0.07642 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 984197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984197 -389.02492 -389.02492 -167.79986 13.609138 -49.900244 -467.10849 -389.02492 0 984200 -389.02537 -389.02537 47.208267 -477.55345 -101.79011 720.96837 -389.02537 0 984300 -389.02749 -389.02749 6.85057 6.2613215 7.7563896 6.5339989 -389.02749 0 984400 -389.0275 -389.0275 0.055613106 0.08181317 0.072301644 0.012724503 -389.0275 0 984500 -389.0275 -389.0275 0.41138264 0.16741927 0.69944429 0.36728437 -389.0275 0 984600 -389.0275 -389.0275 -0.44130376 -0.24748987 -0.53709531 -0.5393261 -389.0275 0 984700 -389.0275 -389.0275 -0.072295586 -0.034871886 -0.12489591 -0.057118962 -389.0275 0 984800 -389.0275 -389.0275 -0.045981823 -0.011666586 -0.060195494 -0.06608339 -389.0275 0 984900 -389.0275 -389.0275 -0.010658773 -0.028611976 -0.023231125 0.019866781 -389.0275 0 985000 -389.0275 -389.0275 1.867722e-05 3.0914663e-05 3.6319338e-05 -1.1202343e-05 -389.0275 0 985100 -389.0275 -389.0275 1.1169487e-08 -1.4221147e-07 -3.5473984e-08 2.1119392e-07 -389.0275 0 985142 -389.0275 -389.0275 -4.8515681e-10 -8.5669274e-10 -3.1678004e-09 2.5690228e-09 -389.0275 0 Loop time of 0.860381 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 = -389.024919555 -389.02749913 -389.02749913 Force two-norm initial, final = 0.596543 8.88756e-12 Force max component initial, final = 0.566003 3.83737e-12 Final line search alpha, max atom move = 1 3.83737e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7152 | 0.7152 | 0.7152 | 0.0 | 83.13 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 3.53 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 3.11 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.13 Other | | 0.08678 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 985142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985142 -389.08171 -389.08171 -157.85272 91.299879 -43.759745 -521.09829 -389.08171 0 985200 -389.08489 -389.08489 0.25410483 2.5599536 -29.014398 27.216759 -389.08489 0 985300 -389.085 -389.085 -0.07653092 -5.7900706 -4.2676593 9.8281371 -389.085 0 985400 -389.085 -389.085 3.2542935 -1.7786169 5.0679282 6.4735693 -389.085 0 985500 -389.085 -389.085 -0.072940878 -0.022420394 -0.01116008 -0.18524216 -389.085 0 985600 -389.085 -389.085 0.00068932926 0.00047574709 -0.00077606588 0.0023683066 -389.085 0 985700 -389.085 -389.085 0.00059611076 0.0015578872 0.00029428521 -6.3840173e-05 -389.085 0 985800 -389.085 -389.085 2.528979e-06 5.0221665e-06 1.834217e-05 -1.5777399e-05 -389.085 0 985900 -389.085 -389.085 -1.2788571e-05 -1.6463699e-05 -1.5646201e-05 -6.2558132e-06 -389.085 0 986000 -389.085 -389.085 -7.9667919e-08 3.7946843e-08 -1.3689388e-07 -1.4005672e-07 -389.085 0 986026 -389.085 -389.085 3.2964594e-10 3.2402228e-09 5.096463e-10 -2.7609313e-09 -389.085 0 Loop time of 0.843692 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081709798 -389.085003828 -389.085003828 Force two-norm initial, final = 0.675069 6.15706e-12 Force max component initial, final = 0.631211 3.92334e-12 Final line search alpha, max atom move = 1 3.92334e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68598 | 0.68598 | 0.68598 | 0.0 | 81.31 Neigh | 0.046334 | 0.046334 | 0.046334 | 0.0 | 5.49 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 3.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.13 Other | | 0.08342 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986026 -389.14495 -389.14495 -168.71532 134.41836 -32.782841 -607.78147 -389.14495 0 986100 -389.14922 -389.14922 19.652917 44.253951 16.483979 -1.7791784 -389.14922 0 986200 -389.14932 -389.14932 3.6876243 6.7631384 -1.0138855 5.31362 -389.14932 0 986300 -389.14932 -389.14932 0.29408551 0.13917642 0.36035986 0.38272026 -389.14932 0 986400 -389.14932 -389.14932 -0.65498106 -0.66824061 -0.66682364 -0.62987894 -389.14932 0 986500 -389.14932 -389.14932 -0.0013467147 -0.0014743119 1.8460209e-05 -0.0025842925 -389.14932 0 986561 -389.14932 -389.14932 0.0016821708 -0.0003675173 0.0016771788 0.0037368509 -389.14932 0 Loop time of 0.51557 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144946498 -389.149322422 -389.149322422 Force two-norm initial, final = 0.790309 5.01287e-06 Force max component initial, final = 0.735972 4.52516e-06 Final line search alpha, max atom move = 1 4.52516e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40529 | 0.40529 | 0.40529 | 0.0 | 78.61 Neigh | 0.043935 | 0.043935 | 0.043935 | 0.0 | 8.52 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.28 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04872 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 986561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986561 -389.21399 -389.21399 -227.03252 111.74223 -24.693299 -768.14649 -389.21399 0 986600 -389.21969 -389.21969 -36.468103 -89.710956 -23.568662 3.8753083 -389.21969 0 986700 -389.2204 -389.2204 -6.5771948 -40.673607 5.0538662 15.888156 -389.2204 0 986800 -389.22041 -389.22041 -2.5548606 -2.2290365 -5.6372377 0.20169238 -389.22041 0 986900 -389.22041 -389.22041 0.99354788 2.9537932 -1.0367017 1.0635522 -389.22041 0 987000 -389.22041 -389.22041 0.040077753 -0.092376221 0.057453117 0.15515636 -389.22041 0 987100 -389.22041 -389.22041 0.010856007 0.063292247 0.022699718 -0.053423943 -389.22041 0 987200 -389.22041 -389.22041 -0.0004215166 -0.0013427684 -0.0018310505 0.0019092692 -389.22041 0 987300 -389.22041 -389.22041 8.1811264e-06 0.0057236247 -0.004515327 -0.0011837544 -389.22041 0 987400 -389.22041 -389.22041 -4.714088e-07 -1.4721325e-06 -1.4748001e-06 1.5327062e-06 -389.22041 0 987431 -389.22041 -389.22041 4.4438611e-08 -1.3171896e-08 5.1930718e-08 9.455701e-08 -389.22041 0 Loop time of 0.828529 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 = -389.213994475 -389.220414326 -389.220414326 Force two-norm initial, final = 0.977994 1.87137e-10 Force max component initial, final = 0.929825 1.14463e-10 Final line search alpha, max atom move = 1 1.14463e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66912 | 0.66912 | 0.66912 | 0.0 | 80.76 Neigh | 0.050694 | 0.050694 | 0.050694 | 0.0 | 6.12 Comm | 0.026607 | 0.026607 | 0.026607 | 0.0 | 3.21 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.12 Other | | 0.0809 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 987431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987431 -389.2923 -389.2923 -326.08905 32.418307 -25.195794 -985.48965 -389.2923 0 987500 -389.30151 -389.30151 -40.670029 -56.038246 -65.088817 -0.88302379 -389.30151 0 987600 -389.30197 -389.30197 -8.6662761 -9.4085978 -19.535974 2.9457429 -389.30197 0 987700 -389.30201 -389.30201 2.5185702 1.9354951 1.8643414 3.7558741 -389.30201 0 987800 -389.30201 -389.30201 -3.6215287 -2.9521235 -5.5268252 -2.3856373 -389.30201 0 987900 -389.30201 -389.30201 -0.030380822 1.1353992 1.2316559 -2.4581976 -389.30201 0 988000 -389.30201 -389.30201 0.020032943 0.050641647 -0.141918 0.15137518 -389.30201 0 988100 -389.30201 -389.30201 0.022462279 0.024634506 0.0080309896 0.034721341 -389.30201 0 988200 -389.30201 -389.30201 -0.002811341 -0.0035814641 -0.0024176901 -0.0024348688 -389.30201 0 988300 -389.30201 -389.30201 -1.8768197e-05 -2.2073222e-05 -2.3569514e-05 -1.0661856e-05 -389.30201 0 988400 -389.30201 -389.30201 -1.6131634e-08 -1.1341552e-07 -1.91818e-07 2.5683861e-07 -389.30201 0 988478 -389.30201 -389.30201 -1.8560152e-09 1.0803647e-09 -7.2137238e-09 5.6531352e-10 -389.30201 0 Loop time of 1.04893 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292297914 -389.302010254 -389.302010254 Force two-norm initial, final = 1.23385 1.15529e-11 Force max component initial, final = 1.19234 8.72256e-12 Final line search alpha, max atom move = 1 8.72256e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81187 | 0.81187 | 0.81187 | 0.0 | 77.40 Neigh | 0.10252 | 0.10252 | 0.10252 | 0.0 | 9.77 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 3.35 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.12 Other | | 0.09797 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 247 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988478 -389.38542 -389.38542 -410.20992 -45.006396 -27.526793 -1158.0966 -389.38542 0 988500 -389.39621 -389.39621 -18.697904 -43.01106 -15.153528 2.070875 -389.39621 0 988600 -389.39808 -389.39808 -29.169737 -45.575106 -24.578641 -17.355465 -389.39808 0 988700 -389.39809 -389.39809 -2.3818638 -4.2659145 -3.0664395 0.18676258 -389.39809 0 988800 -389.3981 -389.3981 -6.4114006 -11.235324 -6.2263805 -1.772497 -389.3981 0 988900 -389.3981 -389.3981 -0.083067086 -0.089255753 -0.15301751 -0.0069279924 -389.3981 0 989000 -389.3981 -389.3981 -0.007728258 -0.021744597 0.070297138 -0.071737316 -389.3981 0 989100 -389.3981 -389.3981 -0.0012276505 -0.00090548234 -0.0014534888 -0.0013239804 -389.3981 0 989121 -389.3981 -389.3981 8.2501497e-05 8.4024189e-05 9.957156e-05 6.3908741e-05 -389.3981 0 Loop time of 0.619511 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 = -389.38542142 -389.39809754 -389.39809754 Force two-norm initial, final = 1.44594 2.76665e-07 Force max component initial, final = 1.40022 1.20302e-07 Final line search alpha, max atom move = 1 1.20302e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47965 | 0.47965 | 0.47965 | 0.0 | 77.42 Neigh | 0.061933 | 0.061933 | 0.061933 | 0.0 | 10.00 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 3.34 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.12 Other | | 0.05637 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 142 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 : 989121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989121 -389.49381 -389.49381 -454.28003 -112.53881 -31.511631 -1218.7896 -389.49381 0 989200 -389.50701 -389.50701 11.618209 14.811843 5.0798587 14.962926 -389.50701 0 989300 -389.50743 -389.50743 -10.993923 5.2109404 -13.49312 -24.69959 -389.50743 0 989400 -389.50744 -389.50744 -2.4230545 -3.42825 -4.4334187 0.59250526 -389.50744 0 989500 -389.50744 -389.50744 -0.081531301 -0.05421941 0.10130316 -0.29167766 -389.50744 0 989600 -389.50744 -389.50744 -0.039894258 -0.056128875 -0.073523582 0.0099696841 -389.50744 0 989678 -389.50744 -389.50744 -0.0014541203 -0.0050119359 0.00029354759 0.00035602737 -389.50744 0 Loop time of 0.561985 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 = -389.493814329 -389.50743768 -389.50743768 Force two-norm initial, final = 1.52768 8.37735e-06 Force max component initial, final = 1.47243 6.04977e-06 Final line search alpha, max atom move = 1 6.04977e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42991 | 0.42991 | 0.42991 | 0.0 | 76.50 Neigh | 0.061036 | 0.061036 | 0.061036 | 0.0 | 10.86 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.38 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.05128 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 150 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 : 989678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989678 -389.61012 -389.61012 -449.61681 -164.61404 -12.765318 -1171.4711 -389.61012 0 989700 -389.62053 -389.62053 31.688868 37.827701 78.170053 -20.931149 -389.62053 0 989800 -389.62233 -389.62233 2.8820461 -13.051147 11.880694 9.8165913 -389.62233 0 989900 -389.62242 -389.62242 0.49225158 0.066398878 -0.13332393 1.5436798 -389.62242 0 990000 -389.62242 -389.62242 -0.084595375 -0.0069533094 -0.043894345 -0.20293847 -389.62242 0 990100 -389.62242 -389.62242 0.00037051353 0.013339163 0.03337782 -0.045605442 -389.62242 0 990200 -389.62242 -389.62242 0.00018495293 9.4467223e-05 0.00013691436 0.00032347721 -389.62242 0 990300 -389.62242 -389.62242 2.4781308e-06 4.0065653e-06 4.6357154e-06 -1.2078883e-06 -389.62242 0 990400 -389.62242 -389.62242 -1.8881707e-07 -2.9676231e-07 -9.0169086e-08 -1.7951982e-07 -389.62242 0 990500 -389.62242 -389.62242 3.7271007e-08 4.1418377e-08 5.9227446e-08 1.1167198e-08 -389.62242 0 990565 -389.62242 -389.62242 -4.4013648e-10 2.1397485e-09 1.7892762e-10 -3.6390856e-09 -389.62242 0 Loop time of 0.84477 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 = -389.61011633 -389.622420321 -389.622420321 Force two-norm initial, final = 1.47811 9.60959e-12 Force max component initial, final = 1.41414 4.39296e-12 Final line search alpha, max atom move = 1 4.39296e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67902 | 0.67902 | 0.67902 | 0.0 | 80.38 Neigh | 0.055476 | 0.055476 | 0.055476 | 0.0 | 6.57 Comm | 0.027336 | 0.027336 | 0.027336 | 0.0 | 3.24 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.13 Other | | 0.08168 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 990565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990565 -389.72075 -389.72075 -385.3709 -195.45755 49.563143 -1010.2183 -389.72075 0 990600 -389.72885 -389.72885 -84.727209 -78.28626 -49.342513 -126.55286 -389.72885 0 990700 -389.72962 -389.72962 26.597298 32.36206 34.835092 12.594743 -389.72962 0 990800 -389.72971 -389.72971 -12.198051 -18.303513 -18.711332 0.42069194 -389.72971 0 990900 -389.72972 -389.72972 1.1582113 2.8125637 1.5164356 -0.85436539 -389.72972 0 991000 -389.72972 -389.72972 0.39159713 1.1267584 -0.14476026 0.19279325 -389.72972 0 991100 -389.72972 -389.72972 0.52104231 0.68585224 0.24839522 0.62887945 -389.72972 0 991200 -389.72972 -389.72972 0.36669254 0.43266772 0.54884389 0.11856601 -389.72972 0 991300 -389.72972 -389.72972 0.44393191 0.41561468 0.26985935 0.64632168 -389.72972 0 991400 -389.72972 -389.72972 -0.031390782 -0.18723783 0.024196467 0.068869022 -389.72972 0 991500 -389.72972 -389.72972 -0.042956553 -0.0089466 -0.0073795947 -0.11254346 -389.72972 0 991600 -389.72972 -389.72972 -0.15442917 -0.024787864 -0.20354885 -0.2349508 -389.72972 0 991651 -389.72972 -389.72972 0.017798925 0.040301707 0.021107409 -0.0080123409 -389.72972 0 Loop time of 1.11808 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.720750382 -389.729721773 -389.729721773 Force two-norm initial, final = 1.28869 5.61864e-05 Force max component initial, final = 1.21863 4.85896e-05 Final line search alpha, max atom move = 1 4.85896e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84068 | 0.84068 | 0.84068 | 0.0 | 75.19 Neigh | 0.13729 | 0.13729 | 0.13729 | 0.0 | 12.28 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 3.40 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.11 Other | | 0.1006 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 310 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991651 -389.80938 -389.80938 -288.89491 -233.32937 130.92743 -764.2828 -389.80938 0 991700 -389.81405 -389.81405 -33.295348 3.3020038 -32.178873 -71.009176 -389.81405 0 991800 -389.81437 -389.81437 0.032033005 -3.5943083 -1.4222266 5.1126339 -389.81437 0 991900 -389.81438 -389.81438 -1.8016741 -0.004608547 -4.1096016 -1.2908121 -389.81438 0 992000 -389.81438 -389.81438 -0.58909126 0.98566808 -0.58525483 -2.167687 -389.81438 0 992100 -389.81438 -389.81438 -0.51403644 -1.4544241 -0.2406876 0.15300239 -389.81438 0 992200 -389.81438 -389.81438 0.038779203 0.022883056 0.072128624 0.021325928 -389.81438 0 992245 -389.81438 -389.81438 -0.001407039 -0.0038998916 -0.0067031061 0.0063818806 -389.81438 0 Loop time of 0.603634 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.809383632 -389.814382261 -389.814382261 Force two-norm initial, final = 1.0112 2.19299e-05 Force max component initial, final = 0.921467 8.07792e-06 Final line search alpha, max atom move = 1 8.07792e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47225 | 0.47225 | 0.47225 | 0.0 | 78.23 Neigh | 0.053777 | 0.053777 | 0.053777 | 0.0 | 8.91 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 3.32 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05668 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 992245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992245 -389.86345 -389.86345 -183.01515 -283.63982 205.84019 -471.24583 -389.86345 0 992300 -389.86518 -389.86518 25.787681 81.804114 -31.222835 26.781765 -389.86518 0 992400 -389.86525 -389.86525 -0.11078114 -0.50575465 -0.75263253 0.92604374 -389.86525 0 992500 -389.86525 -389.86525 0.70350497 0.56306864 0.61248413 0.93496215 -389.86525 0 992600 -389.86525 -389.86525 0.36225137 0.59221091 0.15055873 0.34398446 -389.86525 0 992700 -389.86525 -389.86525 -0.0062953331 0.065953827 -0.027696844 -0.057142982 -389.86525 0 992800 -389.86525 -389.86525 -0.0015275904 0.0034178972 -0.0077563228 -0.00024434555 -389.86525 0 992900 -389.86525 -389.86525 -5.3791591e-05 -2.3125583e-05 -8.2192188e-05 -5.6057003e-05 -389.86525 0 993000 -389.86525 -389.86525 1.1519754e-08 2.5295144e-08 7.3216421e-09 1.942477e-09 -389.86525 0 993100 -389.86525 -389.86525 -1.2582799e-08 -4.8998291e-09 -1.2063803e-08 -2.0784765e-08 -389.86525 0 993118 -389.86525 -389.86525 -2.6302233e-09 -4.0183126e-09 1.6270629e-09 -5.4994202e-09 -389.86525 0 Loop time of 0.820395 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 = -389.863452418 -389.865252408 -389.865252408 Force two-norm initial, final = 0.725315 9.91093e-12 Force max component initial, final = 0.56796 6.62831e-12 Final line search alpha, max atom move = 1 6.62831e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68124 | 0.68124 | 0.68124 | 0.0 | 83.04 Neigh | 0.0311 | 0.0311 | 0.0311 | 0.0 | 3.79 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 3.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.13 Other | | 0.08151 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 993118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993118 -389.87825 -389.87825 -73.991993 -324.03709 262.57231 -160.5112 -389.87825 0 993200 -389.87847 -389.87847 -0.85044805 -0.91720742 -0.95270525 -0.68143149 -389.87847 0 993300 -389.87847 -389.87847 -0.075978701 0.11363555 0.82166455 -1.1632362 -389.87847 0 993400 -389.87848 -389.87848 0.089704682 -0.098684553 0.40506894 -0.037270343 -389.87848 0 993500 -389.87848 -389.87848 -0.022027256 -0.031059064 -0.030110923 -0.0049117809 -389.87848 0 993600 -389.87848 -389.87848 -3.9300283e-06 -6.6505844e-05 -8.6427278e-05 0.00014114304 -389.87848 0 993649 -389.87848 -389.87848 -3.0694795e-07 -2.062513e-08 -3.667335e-07 -5.3348523e-07 -389.87848 0 Loop time of 0.493839 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.878245964 -389.878475063 -389.878475063 Force two-norm initial, final = 0.540262 4.58044e-09 Force max component initial, final = 0.390458 1.00221e-09 Final line search alpha, max atom move = 1 1.00221e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4103 | 0.4103 | 0.4103 | 0.0 | 83.08 Neigh | 0.019084 | 0.019084 | 0.019084 | 0.0 | 3.86 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 3.06 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.04859 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993649 -389.85789 -389.85789 34.286922 -328.08328 294.39988 136.54417 -389.85789 0 993700 -389.85818 -389.85818 -5.9780762 -2.2861506 -10.262846 -5.3852322 -389.85818 0 993800 -389.85819 -389.85819 0.47635448 -0.26809566 1.0085715 0.68858757 -389.85819 0 993900 -389.85819 -389.85819 0.93137946 1.2892616 -0.094455193 1.5993319 -389.85819 0 994000 -389.85819 -389.85819 0.4354528 0.36926095 0.29982636 0.63727111 -389.85819 0 994100 -389.85819 -389.85819 0.005878948 -0.017970369 0.037024489 -0.0014172763 -389.85819 0 994200 -389.85819 -389.85819 0.0071518079 0.0043056876 0.011081469 0.0060682675 -389.85819 0 994275 -389.85819 -389.85819 -0.0002179271 0.00088725726 -0.0012536292 -0.00028740934 -389.85819 0 Loop time of 0.583448 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 = -389.857890661 -389.85818634 -389.85818634 Force two-norm initial, final = 0.559424 1.88557e-06 Force max component initial, final = 0.395302 1.51022e-06 Final line search alpha, max atom move = 1 1.51022e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49166 | 0.49166 | 0.49166 | 0.0 | 84.27 Neigh | 0.014214 | 0.014214 | 0.014214 | 0.0 | 2.44 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 3.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.13 Other | | 0.05909 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 994275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994275 -389.81317 -389.81317 134.27957 -283.0798 301.07614 384.84239 -389.81317 0 994300 -389.81436 -389.81436 5.4209141 16.76937 30.800233 -31.306861 -389.81436 0 994400 -389.81446 -389.81446 -1.0448908 -1.1191728 -0.40943633 -1.6060633 -389.81446 0 994500 -389.81446 -389.81446 0.16768928 -0.17322191 -0.27556783 0.95185759 -389.81446 0 994600 -389.81446 -389.81446 -0.040198826 0.11296603 0.46417439 -0.6977369 -389.81446 0 994700 -389.81446 -389.81446 0.0054388624 -0.012259562 0.013401404 0.015174745 -389.81446 0 994800 -389.81446 -389.81446 0.00011201413 -0.00031243124 -0.00018803103 0.00083650467 -389.81446 0 994900 -389.81446 -389.81446 9.5945806e-07 7.149511e-06 -2.2063549e-05 1.7792412e-05 -389.81446 0 995000 -389.81446 -389.81446 -2.4843404e-08 -3.1201423e-07 -2.0759037e-07 4.4507439e-07 -389.81446 0 995100 -389.81446 -389.81446 6.0554601e-10 2.2923707e-09 -8.8105277e-10 4.0532009e-10 -389.81446 0 995131 -389.81446 -389.81446 -4.0120947e-10 -2.5131708e-09 2.2258533e-09 -9.1631089e-10 -389.81446 0 Loop time of 0.787728 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 = -389.813167985 -389.814464224 -389.814464224 Force two-norm initial, final = 0.694786 4.70007e-12 Force max component initial, final = 0.463709 3.02934e-12 Final line search alpha, max atom move = 1 3.02934e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65877 | 0.65877 | 0.65877 | 0.0 | 83.63 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 3.18 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 3.08 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.14 Other | | 0.0784 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 995131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995131 -389.75738 -389.75738 212.99656 -195.72329 287.08483 547.62815 -389.75738 0 995200 -389.75964 -389.75964 -2.8140843 -5.6851199 0.3666115 -3.1237444 -389.75964 0 995300 -389.75968 -389.75968 -0.1322402 0.66287331 1.1201248 -2.1797187 -389.75968 0 995400 -389.75969 -389.75969 -0.45923472 -0.41353037 -0.54047337 -0.42370043 -389.75969 0 995500 -389.75969 -389.75969 -0.70164714 -0.22337797 -1.2097654 -0.67179807 -389.75969 0 995600 -389.75969 -389.75969 -0.060141133 -0.066922525 -0.032969301 -0.080531572 -389.75969 0 995700 -389.75969 -389.75969 0.00026770214 -0.00055568201 0.00060313586 0.00075565258 -389.75969 0 995800 -389.75969 -389.75969 -1.5313883e-05 1.0633733e-05 -1.4311585e-05 -4.2263796e-05 -389.75969 0 995879 -389.75969 -389.75969 5.2999937e-07 7.5212666e-07 -1.0169973e-06 1.8548688e-06 -389.75969 0 Loop time of 0.709181 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.757377591 -389.759685694 -389.759685694 Force two-norm initial, final = 0.803363 6.08456e-09 Force max component initial, final = 0.659958 2.23528e-09 Final line search alpha, max atom move = 1 2.23528e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57791 | 0.57791 | 0.57791 | 0.0 | 81.49 Neigh | 0.039109 | 0.039109 | 0.039109 | 0.0 | 5.51 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 3.14 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06886 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 995879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995879 -389.70241 -389.70241 260.50869 -83.309101 259.42227 605.41291 -389.70241 0 995900 -389.70476 -389.70476 10.99374 66.224983 -27.701041 -5.5427221 -389.70476 0 996000 -389.70511 -389.70511 9.7391248 11.986604 7.6112389 9.6195312 -389.70511 0 996100 -389.70512 -389.70512 -0.14674722 0.058180344 -0.28658736 -0.21183466 -389.70512 0 996200 -389.70512 -389.70512 -0.031211149 -0.019871656 -0.039167124 -0.034594667 -389.70512 0 996300 -389.70512 -389.70512 0.0026733944 0.0027045543 0.0027094496 0.0026061793 -389.70512 0 996400 -389.70512 -389.70512 6.430226e-06 7.8360431e-06 6.7751813e-06 4.6794537e-06 -389.70512 0 996500 -389.70512 -389.70512 4.9991907e-08 -4.2128055e-08 -4.3695948e-08 2.3579972e-07 -389.70512 0 996575 -389.70512 -389.70512 1.816029e-08 1.6255273e-08 1.771484e-08 2.0510756e-08 -389.70512 0 Loop time of 0.670054 on 1 procs for 696 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702412462 -389.70511936 -389.70511936 Force two-norm initial, final = 0.824551 4.44709e-11 Force max component initial, final = 0.729782 2.47245e-11 Final line search alpha, max atom move = 1 2.47245e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53559 | 0.53559 | 0.53559 | 0.0 | 79.93 Neigh | 0.046463 | 0.046463 | 0.046463 | 0.0 | 6.93 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.25 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.13 Other | | 0.06519 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996575 -389.65683 -389.65683 282.96142 39.294606 223.05503 586.53462 -389.65683 0 996600 -389.65906 -389.65906 -36.482585 -74.944691 30.154205 -64.657269 -389.65906 0 996700 -389.65934 -389.65934 -12.287128 -29.942416 2.623794 -9.5427629 -389.65934 0 996800 -389.65934 -389.65934 0.31230812 0.99388008 0.96395047 -1.0209062 -389.65934 0 996900 -389.65934 -389.65934 1.1262789 2.1121897 -0.57225676 1.8389039 -389.65934 0 997000 -389.65934 -389.65934 0.011024964 -0.055144615 0.078043895 0.010175613 -389.65934 0 997100 -389.65934 -389.65934 -0.11609123 -0.10061417 -0.1598873 -0.087772206 -389.65934 0 997200 -389.65934 -389.65934 -0.000698654 -0.001115604 -0.0018148623 0.00083450431 -389.65934 0 997243 -389.65934 -389.65934 3.2563634e-05 0.0020468246 -0.00010398286 -0.0018451509 -389.65934 0 Loop time of 0.645308 on 1 procs for 668 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 = -389.656833639 -389.659343722 -389.659343722 Force two-norm initial, final = 0.780914 3.37682e-06 Force max component initial, final = 0.707252 2.46889e-06 Final line search alpha, max atom move = 1 2.46889e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52348 | 0.52348 | 0.52348 | 0.0 | 81.12 Neigh | 0.035962 | 0.035962 | 0.035962 | 0.0 | 5.57 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 3.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.13 Other | | 0.06407 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 86 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 : 997243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997243 -389.62579 -389.62579 269.45761 117.65948 176.1255 514.58784 -389.62579 0 997300 -389.62758 -389.62758 9.9542657 11.773985 29.709316 -11.620504 -389.62758 0 997400 -389.62767 -389.62767 0.87639936 2.3918955 1.5697327 -1.3324301 -389.62767 0 997500 -389.62767 -389.62767 -0.19227078 0.69763654 -1.9043103 0.62986138 -389.62767 0 997600 -389.62767 -389.62767 1.1447135 1.613478 0.89261891 0.92804351 -389.62767 0 997700 -389.62767 -389.62767 -0.37913535 -0.88915483 0.015370167 -0.26362138 -389.62767 0 997800 -389.62767 -389.62767 -0.073250728 0.043935142 -0.1246805 -0.13900683 -389.62767 0 997900 -389.62767 -389.62767 -0.039878687 -0.03170768 -0.036833762 -0.051094618 -389.62767 0 998000 -389.62767 -389.62767 0.0014981433 -0.00034062033 0.0040294089 0.00080564145 -389.62767 0 998100 -389.62767 -389.62767 1.6838546e-05 0.0001293402 -0.00014753605 6.8711497e-05 -389.62767 0 998177 -389.62767 -389.62767 6.4373805e-07 6.2989024e-07 6.2907327e-07 6.7225066e-07 -389.62767 0 Loop time of 0.871004 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 = -389.625788472 -389.627672133 -389.627672133 Force two-norm initial, final = 0.68924 2.01202e-09 Force max component initial, final = 0.620717 8.10956e-10 Final line search alpha, max atom move = 1 8.10956e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71234 | 0.71234 | 0.71234 | 0.0 | 81.78 Neigh | 0.045721 | 0.045721 | 0.045721 | 0.0 | 5.25 Comm | 0.027335 | 0.027335 | 0.027335 | 0.0 | 3.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.13 Other | | 0.08426 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 998177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998177 -389.60917 -389.60917 202.87578 94.169462 118.15187 396.306 -389.60917 0 998200 -389.61009 -389.61009 -12.406494 -18.385542 -24.048802 5.214864 -389.61009 0 998300 -389.6102 -389.6102 0.43478872 -2.8224715 1.4588162 2.6680214 -389.6102 0 998400 -389.6102 -389.6102 0.076309042 -0.032854432 0.28692933 -0.025147776 -389.6102 0 998500 -389.6102 -389.6102 0.0091326171 0.017945753 0.0022153621 0.0072367364 -389.6102 0 998600 -389.6102 -389.6102 -7.4613095e-05 -7.4898875e-05 -7.3977181e-05 -7.4963229e-05 -389.6102 0 998700 -389.6102 -389.6102 -3.4520221e-08 6.4465632e-07 -8.3884219e-07 9.062521e-08 -389.6102 0 998713 -389.6102 -389.6102 2.6458108e-08 4.7675733e-08 3.0463346e-08 1.2352445e-09 -389.6102 0 Loop time of 0.51051 on 1 procs for 536 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609171963 -389.610204105 -389.610204105 Force two-norm initial, final = 0.523356 8.27022e-11 Force max component initial, final = 0.478203 5.75394e-11 Final line search alpha, max atom move = 1 5.75394e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41421 | 0.41421 | 0.41421 | 0.0 | 81.14 Neigh | 0.030198 | 0.030198 | 0.030198 | 0.0 | 5.92 Comm | 0.016102 | 0.016102 | 0.016102 | 0.0 | 3.15 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.04922 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 998713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998713 -389.60158 -389.60158 118.99435 26.805439 63.745935 266.43169 -389.60158 0 998800 -389.60196 -389.60196 -0.67728751 8.4527571 7.8580204 -18.34264 -389.60196 0 998900 -389.60197 -389.60197 -1.2974719 -0.46876989 -2.4414531 -0.98219284 -389.60197 0 999000 -389.60197 -389.60197 -0.036974229 -0.061569831 -0.23792365 0.1885708 -389.60197 0 999100 -389.60197 -389.60197 0.018667267 0.0036634477 0.063213199 -0.010874846 -389.60197 0 999174 -389.60197 -389.60197 -0.0041449595 -0.0006237298 -0.010773866 -0.001037283 -389.60197 0 Loop time of 0.416911 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 = -389.601581384 -389.601966118 -389.601966118 Force two-norm initial, final = 0.337401 1.33983e-05 Force max component initial, final = 0.321572 1.30057e-05 Final line search alpha, max atom move = 1 1.30057e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34518 | 0.34518 | 0.34518 | 0.0 | 82.79 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 4.34 Comm | 0.012836 | 0.012836 | 0.012836 | 0.0 | 3.08 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.04021 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 999174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999174 -389.59769 -389.59769 66.164041 14.782191 23.853915 159.85602 -389.59769 0 999200 -389.59776 -389.59776 -1.0420394 -1.7561903 3.0561246 -4.4260525 -389.59776 0 999300 -389.59778 -389.59778 1.3953722 1.5188321 1.6808776 0.98640701 -389.59778 0 999400 -389.59778 -389.59778 0.67592253 0.35217008 1.0951618 0.5804357 -389.59778 0 999500 -389.59778 -389.59778 -0.029694023 0.055823577 -0.11664728 -0.028258367 -389.59778 0 999600 -389.59778 -389.59778 -4.4860337e-05 0.00031110496 0.00019672837 -0.00064241434 -389.59778 0 999700 -389.59778 -389.59778 -3.4030551e-08 -7.045518e-08 7.8282353e-08 -1.0991883e-07 -389.59778 0 999749 -389.59778 -389.59778 -2.2973322e-08 -2.6348915e-08 -2.639484e-08 -1.6176213e-08 -389.59778 0 Loop time of 0.531009 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597686971 -389.597781661 -389.597781661 Force two-norm initial, final = 0.196925 9.86985e-11 Force max component initial, final = 0.19297 3.18655e-11 Final line search alpha, max atom move = 1 3.18655e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44769 | 0.44769 | 0.44769 | 0.0 | 84.31 Neigh | 0.012159 | 0.012159 | 0.012159 | 0.0 | 2.29 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 3.07 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.13 Other | | 0.05407 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 999749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999749 -389.59744 -389.59744 25.545332 18.68573 -11.702138 69.652403 -389.59744 0 999800 -389.59748 -389.59748 -2.3879129 3.1065359 -11.96385 1.6935757 -389.59748 0 999900 -389.59748 -389.59748 -0.00092284197 -0.28658901 0.071078942 0.21274154 -389.59748 0 1000000 -389.59748 -389.59748 -0.0022817964 -0.0020643608 -0.0025475226 -0.0022335059 -389.59748 0 1000100 -389.59748 -389.59748 -2.1329911e-05 1.5092837e-05 2.3722467e-06 -8.1454818e-05 -389.59748 0 1000200 -389.59748 -389.59748 -1.4819238e-07 -1.5091019e-07 -1.565618e-07 -1.3710516e-07 -389.59748 0 1000300 -389.59748 -389.59748 -1.9220076e-09 -4.8053159e-09 2.9922344e-09 -3.9529412e-09 -389.59748 0 1000330 -389.59748 -389.59748 5.7557452e-10 -2.5562102e-12 -3.4613298e-09 5.1906096e-09 -389.59748 0 Loop time of 0.519263 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 = -389.59743854 -389.597482055 -389.597482055 Force two-norm initial, final = 0.0933864 8.184e-12 Force max component initial, final = 0.084088 6.2663e-12 Final line search alpha, max atom move = 1 6.2663e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44346 | 0.44346 | 0.44346 | 0.0 | 85.40 Neigh | 0.0057154 | 0.0057154 | 0.0057154 | 0.0 | 1.10 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 3.00 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.14 Other | | 0.05365 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1000330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000330 -389.60533 -389.60533 -31.732167 -25.68409 -54.723667 -14.788744 -389.60533 0 1000400 -389.60555 -389.60555 -0.30215889 -0.57757351 -0.40319533 0.074292183 -389.60555 0 1000500 -389.60555 -389.60555 0.029961769 -0.25437631 0.26056801 0.083693614 -389.60555 0 1000600 -389.60555 -389.60555 0.00072067461 0.0046393825 -0.0055601144 0.0030827558 -389.60555 0 1000700 -389.60555 -389.60555 8.6188832e-05 0.00066566422 -0.00041106815 3.9704262e-06 -389.60555 0 1000800 -389.60555 -389.60555 1.8815958e-06 1.4238909e-06 2.2341271e-06 1.9867695e-06 -389.60555 0 1000892 -389.60555 -389.60555 4.8485549e-11 2.7034359e-09 1.6858458e-11 -2.5748377e-09 -389.60555 0 Loop time of 0.465355 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.60532723 -389.605550191 -389.605550191 Force two-norm initial, final = 0.103019 6.31579e-12 Force max component initial, final = 0.066067 3.26372e-12 Final line search alpha, max atom move = 1 3.26372e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39846 | 0.39846 | 0.39846 | 0.0 | 85.63 Neigh | 0.0065753 | 0.0065753 | 0.0065753 | 0.0 | 1.41 Comm | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.13 Other | | 0.04585 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1000892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000892 -389.6254 -389.6254 -73.245755 -52.313346 -98.060791 -69.363128 -389.6254 0 1000900 -389.62588 -389.62588 95.316243 20.866681 179.70544 85.37661 -389.62588 0 1001000 -389.62595 -389.62595 -0.30102283 -0.64066049 -0.29483842 0.032430442 -389.62595 0 1001100 -389.62595 -389.62595 0.086860727 0.41764514 -0.15023624 -0.006826722 -389.62595 0 1001182 -389.62595 -389.62595 -0.0022674638 0.030046553 0.013998698 -0.050847643 -389.62595 0 Loop time of 0.253555 on 1 procs for 290 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 = -389.625397465 -389.625953742 -389.625953742 Force two-norm initial, final = 0.190297 7.4823e-05 Force max component initial, final = 0.11838 6.13796e-05 Final line search alpha, max atom move = 1 6.13796e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21132 | 0.21132 | 0.21132 | 0.0 | 83.34 Neigh | 0.008424 | 0.008424 | 0.008424 | 0.0 | 3.32 Comm | 0.0080035 | 0.0080035 | 0.0080035 | 0.0 | 3.16 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.13 Other | | 0.02542 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1001182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001182 -389.65707 -389.65707 -62.495173 11.777391 -128.55859 -70.704316 -389.65707 0 1001200 -389.65781 -389.65781 -37.83267 -60.543413 0.21050509 -53.165104 -389.65781 0 1001300 -389.65784 -389.65784 1.2982104 0.72069049 0.76390028 2.4100405 -389.65784 0 1001400 -389.65784 -389.65784 -0.68344402 -0.75200475 -1.5905985 0.29227117 -389.65784 0 1001500 -389.65784 -389.65784 -0.73317476 -1.267281 -0.020306424 -0.91193685 -389.65784 0 1001600 -389.65784 -389.65784 0.01201047 0.01136466 0.012124353 0.012542398 -389.65784 0 1001700 -389.65784 -389.65784 0.00016872198 0.00016572508 0.00010612986 0.00023431101 -389.65784 0 1001729 -389.65784 -389.65784 1.596165e-05 2.8582176e-05 7.4666706e-06 1.1836103e-05 -389.65784 0 Loop time of 0.499015 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 = -389.657071947 -389.657837514 -389.657837514 Force two-norm initial, final = 0.217012 5.81776e-08 Force max component initial, final = 0.155179 3.44968e-08 Final line search alpha, max atom move = 1 3.44968e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42039 | 0.42039 | 0.42039 | 0.0 | 84.24 Neigh | 0.012066 | 0.012066 | 0.012066 | 0.0 | 2.42 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 3.06 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.13 Other | | 0.05053 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1001729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001729 -389.69516 -389.69516 -26.829013 119.85308 -148.31487 -52.025251 -389.69516 0 1001800 -389.69595 -389.69595 -3.4561555 -4.2944239 -4.8390753 -1.2349673 -389.69595 0 1001900 -389.69595 -389.69595 -0.10987451 0.054255298 0.93328598 -1.3171648 -389.69595 0 1002000 -389.69595 -389.69595 0.054148497 -0.047654589 0.27058515 -0.060485073 -389.69595 0 1002100 -389.69595 -389.69595 0.0057473202 0.056240534 -0.0031168398 -0.035881734 -389.69595 0 1002200 -389.69595 -389.69595 5.0780435e-06 2.6101214e-05 -2.3220992e-06 -8.544984e-06 -389.69595 0 1002220 -389.69595 -389.69595 2.7256431e-06 -8.1360524e-06 -1.7467687e-05 3.3780669e-05 -389.69595 0 Loop time of 0.446859 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.695161767 -389.695951346 -389.695951346 Force two-norm initial, final = 0.270162 4.75476e-08 Force max component initial, final = 0.179005 4.077e-08 Final line search alpha, max atom move = 1 4.077e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37127 | 0.37127 | 0.37127 | 0.0 | 83.08 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 3.66 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.06 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.13 Other | | 0.04486 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002220 -389.73268 -389.73268 -8.2906468 196.30506 -165.10557 -56.071425 -389.73268 0 1002300 -389.73338 -389.73338 -3.4729986 -9.5526822 -3.8093658 2.9430521 -389.73338 0 1002400 -389.73338 -389.73338 -0.19843947 -0.37263588 -0.17881012 -0.043872403 -389.73338 0 1002500 -389.73338 -389.73338 -0.21850706 -0.21323798 -0.071932388 -0.37035082 -389.73338 0 1002600 -389.73338 -389.73338 -0.0027598988 -0.00069952189 -0.0066538837 -0.00092629087 -389.73338 0 1002700 -389.73338 -389.73338 -0.00029674532 -9.4626585e-05 0.00033776503 -0.0011333744 -389.73338 0 1002800 -389.73338 -389.73338 -1.2920437e-06 -1.418692e-07 -1.2477699e-06 -2.486492e-06 -389.73338 0 1002900 -389.73338 -389.73338 -7.1720399e-09 -1.0750966e-08 -2.2707478e-09 -8.4944061e-09 -389.73338 0 1002975 -389.73338 -389.73338 -3.4141573e-09 -7.4728007e-09 -5.0932782e-09 2.3236071e-09 -389.73338 0 Loop time of 0.660715 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 = -389.732682645 -389.73337956 -389.73337956 Force two-norm initial, final = 0.337385 1.47214e-11 Force max component initial, final = 0.236909 9.01683e-12 Final line search alpha, max atom move = 1 9.01683e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55058 | 0.55058 | 0.55058 | 0.0 | 83.33 Neigh | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.59 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.07 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06516 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1002975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002975 -389.76254 -389.76254 -15.355839 222.23072 -181.26469 -87.033549 -389.76254 0 1003000 -389.763 -389.763 0.82752196 0.70941832 10.854211 -9.0810633 -389.763 0 1003100 -389.76304 -389.76304 -0.31452598 -2.8365859 3.4075144 -1.5145063 -389.76304 0 1003200 -389.76304 -389.76304 -0.022134109 -0.063008913 -0.046484722 0.043091309 -389.76304 0 1003300 -389.76304 -389.76304 -0.23282528 -0.12455934 -0.30616863 -0.26774788 -389.76304 0 1003400 -389.76304 -389.76304 0.039590207 0.045289113 0.055663493 0.017818016 -389.76304 0 1003500 -389.76304 -389.76304 0.0024887617 0.0023958241 0.0014170994 0.0036533616 -389.76304 0 1003600 -389.76304 -389.76304 2.6022759e-05 1.6994331e-05 4.1495457e-05 1.9578489e-05 -389.76304 0 1003700 -389.76304 -389.76304 -1.9507723e-07 -3.4144768e-07 -5.8320958e-07 3.3942557e-07 -389.76304 0 1003788 -389.76304 -389.76304 -1.0705855e-08 -2.6589573e-08 -3.6215685e-08 3.0687694e-08 -389.76304 0 Loop time of 0.743986 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 = -389.762538594 -389.763036882 -389.763036882 Force two-norm initial, final = 0.372877 6.60379e-11 Force max component initial, final = 0.268182 4.37074e-11 Final line search alpha, max atom move = 1 4.37074e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61883 | 0.61883 | 0.61883 | 0.0 | 83.18 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 3.57 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 3.11 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.12 Other | | 0.07433 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1003788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003788 -389.77768 -389.77768 -30.507092 211.00628 -193.28339 -109.24416 -389.77768 0 1003800 -389.77786 -389.77786 10.755134 10.639914 18.293728 3.3317607 -389.77786 0 1003900 -389.7779 -389.7779 1.4372167 0.18566353 2.0078258 2.1181607 -389.7779 0 1004000 -389.7779 -389.7779 -0.40975906 -1.192548 -0.39625949 0.35953034 -389.7779 0 1004100 -389.7779 -389.7779 -0.058040766 -0.12199908 -0.0035889275 -0.048534296 -389.7779 0 1004200 -389.7779 -389.7779 0.00084304976 0.0054247293 -0.0044618632 0.0015662833 -389.7779 0 1004300 -389.7779 -389.7779 -0.00015603386 0.00032206709 0.00033301418 -0.0011231829 -389.7779 0 1004379 -389.7779 -389.7779 -6.791048e-06 -7.2966628e-06 -7.5307933e-06 -5.5456879e-06 -389.7779 0 Loop time of 0.511394 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.77767907 -389.777895631 -389.777895631 Force two-norm initial, final = 0.372647 1.90389e-08 Force max component initial, final = 0.254622 9.08809e-09 Final line search alpha, max atom move = 1 9.08809e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42669 | 0.42669 | 0.42669 | 0.0 | 83.44 Neigh | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.33 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 3.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.15 Other | | 0.05089 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1004379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004379 -389.77112 -389.77112 -27.923806 180.41702 -193.78726 -70.401172 -389.77112 0 1004400 -389.77117 -389.77117 0.57462581 2.3491689 18.16702 -18.792312 -389.77117 0 1004500 -389.77118 -389.77118 -0.39199869 -0.94680152 -0.2131795 -0.016015058 -389.77118 0 1004600 -389.77118 -389.77118 -0.16917574 0.21338453 -0.087945383 -0.63296636 -389.77118 0 1004700 -389.77118 -389.77118 0.09904303 0.13586102 0.056406026 0.10486204 -389.77118 0 1004800 -389.77118 -389.77118 0.0019242942 0.0008872819 0.0029071733 0.0019784273 -389.77118 0 1004900 -389.77118 -389.77118 2.4629915e-06 3.3634005e-07 5.0616598e-06 1.9909748e-06 -389.77118 0 1005000 -389.77118 -389.77118 1.345224e-08 1.1882171e-08 2.9908593e-08 -1.4340455e-09 -389.77118 0 1005013 -389.77118 -389.77118 -7.6366902e-08 -1.1451541e-07 -3.7575413e-08 -7.7009878e-08 -389.77118 0 Loop time of 0.57225 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.771116722 -389.771178419 -389.771178419 Force two-norm initial, final = 0.331359 1.82626e-10 Force max component initial, final = 0.233828 1.38152e-10 Final line search alpha, max atom move = 1 1.38152e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48601 | 0.48601 | 0.48601 | 0.0 | 84.93 Neigh | 0.0071657 | 0.0071657 | 0.0071657 | 0.0 | 1.25 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.14 Other | | 0.06061 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1005013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005013 -389.73714 -389.73714 10.286762 142.19074 -174.96419 63.633736 -389.73714 0 1005100 -389.73774 -389.73774 -0.58857065 1.9240626 -1.6610244 -2.0287502 -389.73774 0 1005200 -389.73774 -389.73774 -0.39303661 -0.095021392 -0.61572794 -0.46836049 -389.73774 0 1005300 -389.73774 -389.73774 0.080650016 0.26758161 -0.0060722003 -0.019559365 -389.73774 0 1005400 -389.73774 -389.73774 -0.01727135 -0.054782726 -0.056874099 0.059842774 -389.73774 0 1005500 -389.73774 -389.73774 -0.00015055928 -0.0046438707 0.0011947473 0.0029974455 -389.73774 0 1005600 -389.73774 -389.73774 -0.00016214014 -0.00016654969 -0.00011379411 -0.00020607661 -389.73774 0 1005700 -389.73774 -389.73774 -3.7297304e-08 4.5963193e-08 3.254422e-08 -1.9039932e-07 -389.73774 0 1005800 -389.73774 -389.73774 6.1974087e-08 1.3648894e-08 5.1849308e-08 1.2042406e-07 -389.73774 0 1005900 -389.73774 -389.73774 5.8430452e-10 1.348756e-08 -1.0904316e-08 -8.3033043e-10 -389.73774 0 1005920 -389.73774 -389.73774 -1.9274872e-09 -3.8442648e-09 -1.4657727e-10 -1.7916195e-09 -389.73774 0 Loop time of 0.808831 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 = -389.737140254 -389.737742169 -389.737742169 Force two-norm initial, final = 0.303253 8.19961e-12 Force max component initial, final = 0.211108 4.63819e-12 Final line search alpha, max atom move = 1 4.63819e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68446 | 0.68446 | 0.68446 | 0.0 | 84.62 Neigh | 0.015065 | 0.015065 | 0.015065 | 0.0 | 1.86 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 3.05 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.14 Other | | 0.08327 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1005920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005920 -389.67429 -389.67429 87.671067 106.97265 -133.78621 289.82676 -389.67429 0 1006000 -389.67668 -389.67668 19.997035 9.0377194 20.310487 30.642897 -389.67668 0 1006100 -389.67671 -389.67671 -0.073178666 -0.69277064 0.2826802 0.19055444 -389.67671 0 1006200 -389.67671 -389.67671 0.33923597 0.47537145 0.80109412 -0.25875765 -389.67671 0 1006300 -389.67671 -389.67671 0.0098092922 -0.033978096 0.022876167 0.040529806 -389.67671 0 1006400 -389.67671 -389.67671 0.031141753 0.0029071041 -0.012845527 0.10336368 -389.67671 0 1006500 -389.67671 -389.67671 0.0068583063 0.015537974 -0.014085191 0.019122136 -389.67671 0 1006505 -389.67671 -389.67671 -0.074616168 -0.046123765 -0.15937474 -0.018350001 -389.67671 0 Loop time of 0.533586 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.674293098 -389.676705348 -389.676705348 Force two-norm initial, final = 0.457541 0.000204779 Force max component initial, final = 0.349716 0.000192353 Final line search alpha, max atom move = 1 0.000192353 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43477 | 0.43477 | 0.43477 | 0.0 | 81.48 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 5.17 Comm | 0.017259 | 0.017259 | 0.017259 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.14 Other | | 0.05306 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1006505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006505 -389.58806 -389.58806 194.95233 88.671205 -76.583629 572.76941 -389.58806 0 1006600 -389.5935 -389.5935 -3.126388 -4.4918863 -4.2877962 -0.59948153 -389.5935 0 1006700 -389.59352 -389.59352 -0.41100483 -0.59301053 -0.42235358 -0.21765038 -389.59352 0 1006800 -389.59353 -389.59353 0.25078241 -0.20826862 0.10244636 0.85816948 -389.59353 0 1006900 -389.59353 -389.59353 -0.0071272298 -6.7024025e-05 -0.0054285365 -0.015886129 -389.59353 0 1007000 -389.59353 -389.59353 -0.00030903237 -0.00016895956 -0.0011928325 0.00043469496 -389.59353 0 1007100 -389.59353 -389.59353 -6.274525e-05 -0.0004247706 0.00019708659 3.9448255e-05 -389.59353 0 1007200 -389.59353 -389.59353 -2.106327e-05 -2.7262213e-05 -1.6431113e-05 -1.9496485e-05 -389.59353 0 1007300 -389.59353 -389.59353 -2.329085e-09 -1.5963283e-08 3.9930407e-09 4.9829871e-09 -389.59353 0 1007400 -389.59353 -389.59353 -1.8868205e-09 1.20469e-09 -3.803625e-09 -3.0615266e-09 -389.59353 0 1007417 -389.59353 -389.59353 -1.8966656e-09 -5.6068214e-09 -8.8285547e-10 7.9968005e-10 -389.59353 0 Loop time of 0.832659 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 = -389.588063827 -389.5935251 -389.5935251 Force two-norm initial, final = 0.768704 8.69324e-12 Force max component initial, final = 0.691249 6.76915e-12 Final line search alpha, max atom move = 1 6.76915e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68673 | 0.68673 | 0.68673 | 0.0 | 82.47 Neigh | 0.033417 | 0.033417 | 0.033417 | 0.0 | 4.01 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 3.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.13 Other | | 0.08448 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1007417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007417 -389.49032 -389.49032 298.11556 82.658409 -22.864219 834.55249 -389.49032 0 1007500 -389.49892 -389.49892 -0.05248301 -10.862633 -3.10234 13.807524 -389.49892 0 1007600 -389.49902 -389.49902 -0.79071949 -1.8115529 -1.1368918 0.57628618 -389.49902 0 1007700 -389.49902 -389.49902 -0.72045736 -0.75177915 -1.2969654 -0.11262751 -389.49902 0 1007800 -389.49902 -389.49902 -0.47491387 -0.26296423 -0.73491207 -0.4268653 -389.49902 0 1007900 -389.49902 -389.49902 0.025370892 0.015019805 0.033002004 0.028090868 -389.49902 0 1008000 -389.49902 -389.49902 -0.0044658864 -0.014066696 0.034853515 -0.034184478 -389.49902 0 1008100 -389.49902 -389.49902 -0.0076680468 -0.0058426061 -0.0065984412 -0.010563093 -389.49902 0 1008200 -389.49902 -389.49902 -5.7696616e-07 -2.4797489e-06 -2.6261031e-06 3.3749535e-06 -389.49902 0 1008300 -389.49902 -389.49902 -8.3026803e-09 -1.8095435e-08 -4.840102e-09 -1.9725041e-09 -389.49902 0 1008380 -389.49902 -389.49902 -1.2073302e-08 -1.8358392e-08 -2.4623232e-08 6.7617183e-09 -389.49902 0 Loop time of 0.880556 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490321644 -389.499019467 -389.499019467 Force two-norm initial, final = 1.07906 4.36523e-11 Force max component initial, final = 1.00754 2.97415e-11 Final line search alpha, max atom move = 1 2.97415e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.721 | 0.721 | 0.721 | 0.0 | 81.88 Neigh | 0.043544 | 0.043544 | 0.043544 | 0.0 | 4.95 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 3.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.13 Other | | 0.08664 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1008380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008380 -389.39374 -389.39374 339.79087 50.280629 0.031664186 969.06032 -389.39374 0 1008400 -389.40257 -389.40257 -48.886566 -6.1801058 -22.363044 -118.11655 -389.40257 0 1008500 -389.4039 -389.4039 0.60574081 10.59933 -13.421865 4.6397577 -389.4039 0 1008600 -389.40392 -389.40392 -0.29877315 -0.29198955 -2.1236957 1.5193659 -389.40392 0 1008700 -389.40392 -389.40392 -0.18034051 -0.19102303 -0.36706838 0.017069887 -389.40392 0 1008800 -389.40392 -389.40392 -0.014745799 0.0047894131 0.010521806 -0.059548615 -389.40392 0 1008831 -389.40392 -389.40392 -0.031771459 -0.0013192222 -0.03315516 -0.060839995 -389.40392 0 Loop time of 0.427857 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39373812 -389.40391899 -389.40391899 Force two-norm initial, final = 1.23707 8.45079e-05 Force max component initial, final = 1.17054 7.349e-05 Final line search alpha, max atom move = 1 7.349e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33338 | 0.33338 | 0.33338 | 0.0 | 77.92 Neigh | 0.038828 | 0.038828 | 0.038828 | 0.0 | 9.08 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.35 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.13 Other | | 0.04067 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008831 -389.30448 -389.30448 316.27506 -12.423455 -0.98170874 962.23033 -389.30448 0 1008900 -389.31386 -389.31386 4.2588756 7.8333444 2.4023364 2.5409458 -389.31386 0 1009000 -389.314 -389.314 -0.82025444 0.12791964 0.045799299 -2.6344823 -389.314 0 1009100 -389.314 -389.314 0.88237664 -0.073060672 0.15121259 2.568978 -389.314 0 1009200 -389.314 -389.314 0.26245051 0.1143073 0.19308708 0.47995714 -389.314 0 1009300 -389.314 -389.314 -0.048396777 -0.20877163 0.14774691 -0.08416562 -389.314 0 1009400 -389.314 -389.314 -0.027278605 0.12976808 -0.21701062 0.0054067207 -389.314 0 1009500 -389.314 -389.314 -0.019700792 0.019317242 -0.08604546 0.0076258424 -389.314 0 1009503 -389.314 -389.314 -0.030126422 -0.0016464749 -0.055805803 -0.032926987 -389.314 0 Loop time of 0.633284 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 = -389.304475795 -389.313999871 -389.313999871 Force two-norm initial, final = 1.22427 8.21686e-05 Force max component initial, final = 1.16298 6.74821e-05 Final line search alpha, max atom move = 1 6.74821e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51003 | 0.51003 | 0.51003 | 0.0 | 80.54 Neigh | 0.039153 | 0.039153 | 0.039153 | 0.0 | 6.18 Comm | 0.020528 | 0.020528 | 0.020528 | 0.0 | 3.24 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.06267 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1009503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009503 -389.22314 -389.22314 271.21192 -72.405664 -0.037424658 886.07886 -389.22314 0 1009600 -389.23113 -389.23113 -2.8223209 -3.9602822 -6.12395 1.6172697 -389.23113 0 1009700 -389.23114 -389.23114 -0.3646808 0.91815321 -0.56475286 -1.4474427 -389.23114 0 1009800 -389.23114 -389.23114 0.4917823 0.72944524 0.11404325 0.6318584 -389.23114 0 1009900 -389.23114 -389.23114 0.017301584 0.041040881 0.020360157 -0.0094962862 -389.23114 0 1009963 -389.23114 -389.23114 -0.01693344 -0.012222798 -0.022747802 -0.015829719 -389.23114 0 Loop time of 0.446455 on 1 procs for 460 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223143686 -389.231138766 -389.231138766 Force two-norm initial, final = 1.13092 3.75923e-05 Force max component initial, final = 1.07153 2.75207e-05 Final line search alpha, max atom move = 1 2.75207e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3518 | 0.3518 | 0.3518 | 0.0 | 78.80 Neigh | 0.036959 | 0.036959 | 0.036959 | 0.0 | 8.28 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 3.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.04232 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1009963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009963 -389.24517 -389.24517 -4.250736 -16.743059 82.746136 -78.755284 -389.24517 0 1010000 -389.24528 -389.24528 8.8405775 6.4926355 7.5019944 12.527103 -389.24528 0 1010100 -389.24528 -389.24528 0.4268154 1.2590538 1.1806624 -1.15927 -389.24528 0 1010200 -389.24528 -389.24528 0.088429856 0.42461656 0.77826495 -0.93759195 -389.24528 0 1010300 -389.24528 -389.24528 0.19597854 -0.044550038 0.052432722 0.58005295 -389.24528 0 1010400 -389.24528 -389.24528 -0.00076727585 -0.0020855489 -0.0049508359 0.0047345573 -389.24528 0 1010500 -389.24528 -389.24528 -6.0799424e-05 -0.00022380653 0.00017187565 -0.00013046739 -389.24528 0 1010600 -389.24528 -389.24528 -1.9550775e-06 -2.2913828e-06 -1.6348668e-06 -1.9389829e-06 -389.24528 0 1010620 -389.24528 -389.24528 -2.5202182e-06 -6.6758205e-06 -1.8530279e-06 9.6819362e-07 -389.24528 0 Loop time of 0.591382 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 = -389.245169806 -389.24528444 -389.24528444 Force two-norm initial, final = 0.145912 8.49622e-09 Force max component initial, final = 0.100114 8.0769e-09 Final line search alpha, max atom move = 1 8.0769e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50477 | 0.50477 | 0.50477 | 0.0 | 85.35 Neigh | 0.0080237 | 0.0080237 | 0.0080237 | 0.0 | 1.36 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 3.00 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05991 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010620 -389.16443 -389.16443 245.90918 -81.605994 19.225328 800.10821 -389.16443 0 1010700 -389.17074 -389.17074 4.3773887 1.3542243 9.0665562 2.7113856 -389.17074 0 1010800 -389.17085 -389.17085 -0.55238741 -0.63101205 -0.79393755 -0.23221262 -389.17085 0 1010900 -389.17085 -389.17085 0.30901556 -1.5416611 1.8909925 0.57771527 -389.17085 0 1011000 -389.17085 -389.17085 0.060297132 0.30933861 0.17053242 -0.29897963 -389.17085 0 1011100 -389.17085 -389.17085 0.098095944 0.12693526 0.11967201 0.047680561 -389.17085 0 1011200 -389.17085 -389.17085 0.0015928439 -0.00082896688 0.0043984057 0.0012090929 -389.17085 0 1011300 -389.17085 -389.17085 2.7031088e-05 -9.7823131e-06 -3.2860382e-05 0.00012373596 -389.17085 0 1011400 -389.17085 -389.17085 6.4699625e-09 2.2461392e-08 -5.8856595e-09 2.8341551e-09 -389.17085 0 1011490 -389.17085 -389.17085 6.3865117e-08 7.4554837e-08 5.4358577e-08 6.2681936e-08 -389.17085 0 Loop time of 0.808586 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 = -389.164431226 -389.170853777 -389.170853777 Force two-norm initial, final = 1.02218 1.3511e-10 Force max component initial, final = 0.968009 9.0246e-11 Final line search alpha, max atom move = 1 9.0246e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65096 | 0.65096 | 0.65096 | 0.0 | 80.51 Neigh | 0.0523 | 0.0523 | 0.0523 | 0.0 | 6.47 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 3.24 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.13 Other | | 0.07794 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011490 -389.09895 -389.09895 191.41204 -114.17698 4.7626934 683.65039 -389.09895 0 1011500 -389.10272 -389.10272 -37.493411 -33.554663 -24.197267 -54.728302 -389.10272 0 1011600 -389.10368 -389.10368 9.3317223 -1.4336352 9.3165484 20.112254 -389.10368 0 1011700 -389.1037 -389.1037 -0.35380839 -0.35634965 -0.4603418 -0.24473371 -389.1037 0 1011800 -389.1037 -389.1037 0.0033228155 -0.050929887 0.028288592 0.032609742 -389.1037 0 1011900 -389.1037 -389.1037 -0.0019591267 -0.0020855369 -0.0020702177 -0.0017216256 -389.1037 0 1012000 -389.1037 -389.1037 -1.5525846e-05 -7.0383399e-05 0.00013325905 -0.00010945319 -389.1037 0 1012100 -389.1037 -389.1037 -6.8680745e-09 1.0359716e-08 -1.4682716e-08 -1.6281224e-08 -389.1037 0 1012200 -389.1037 -389.1037 2.2576798e-09 7.6507507e-09 1.8611193e-08 -1.9488905e-08 -389.1037 0 1012248 -389.1037 -389.1037 9.3599647e-11 -1.5998676e-09 1.1109376e-09 7.6972891e-10 -389.1037 0 Loop time of 0.69397 on 1 procs for 758 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09894993 -389.103704189 -389.103704189 Force two-norm initial, final = 0.88084 5.94472e-12 Force max component initial, final = 0.827474 1.93728e-12 Final line search alpha, max atom move = 1 1.93728e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57072 | 0.57072 | 0.57072 | 0.0 | 82.24 Neigh | 0.030871 | 0.030871 | 0.030871 | 0.0 | 4.45 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 3.17 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.06931 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1012248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012248 -389.04057 -389.04057 165.34085 -88.857814 -0.1434697 585.02384 -389.04057 0 1012300 -389.04398 -389.04398 12.265712 -7.250739 22.689349 21.358526 -389.04398 0 1012400 -389.04411 -389.04411 1.2346125 2.3054531 0.90193478 0.49644961 -389.04411 0 1012500 -389.04411 -389.04411 -1.5291642 -4.4485564 0.36777597 -0.50671204 -389.04411 0 1012600 -389.04411 -389.04411 0.08382401 -0.04151712 0.25877591 0.034213239 -389.04411 0 1012700 -389.04411 -389.04411 3.0519185e-06 -0.00036869258 -0.00085222456 0.0012300729 -389.04411 0 1012800 -389.04411 -389.04411 -0.00010238808 8.2755171e-06 -0.0001608602 -0.00015457955 -389.04411 0 1012900 -389.04411 -389.04411 -5.4532703e-07 1.151497e-06 -6.8222936e-07 -2.1052488e-06 -389.04411 0 1012930 -389.04411 -389.04411 -5.5166856e-08 -3.8693969e-07 -6.748213e-08 2.8892125e-07 -389.04411 0 Loop time of 0.627878 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 = -389.040571385 -389.044111362 -389.044111362 Force two-norm initial, final = 0.752187 1.01755e-09 Force max component initial, final = 0.708352 4.68684e-10 Final line search alpha, max atom move = 1 4.68684e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50647 | 0.50647 | 0.50647 | 0.0 | 80.66 Neigh | 0.037266 | 0.037266 | 0.037266 | 0.0 | 5.94 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 3.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.06268 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1012930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012930 -388.99148 -388.99148 160.65311 -18.144207 2.1495838 497.95396 -388.99148 0 1013000 -388.99403 -388.99403 -0.54631056 2.4249441 4.5664589 -8.6303346 -388.99403 0 1013100 -388.99409 -388.99409 1.1081154 1.7431521 2.4770645 -0.89587027 -388.99409 0 1013200 -388.99409 -388.99409 -0.034398373 -0.048665273 -0.049038577 -0.0054912681 -388.99409 0 1013223 -388.99409 -388.99409 0.024287412 0.02942837 0.02957902 0.013854847 -388.99409 0 Loop time of 0.287043 on 1 procs for 293 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99147703 -388.994092646 -388.994092646 Force two-norm initial, final = 0.633499 0.000105235 Force max component initial, final = 0.603121 3.58371e-05 Final line search alpha, max atom move = 1 3.58371e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 74.70 Neigh | 0.035589 | 0.035589 | 0.035589 | 0.0 | 12.40 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.56 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.11 Other | | 0.0264 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 80 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 : 1013223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013223 -388.95429 -388.95429 153.02577 52.811632 -0.42787944 406.69357 -388.95429 0 1013300 -388.95606 -388.95606 37.813061 18.920287 50.536932 43.981965 -388.95606 0 1013400 -388.95609 -388.95609 -1.0930023 -0.71674206 -1.1531901 -1.4090748 -388.95609 0 1013500 -388.95609 -388.95609 -0.014095142 -0.06025013 -0.0027065603 0.020671264 -388.95609 0 1013600 -388.95609 -388.95609 -7.9734577e-05 0.00020502278 -0.00038137607 -6.2850438e-05 -388.95609 0 1013611 -388.95609 -388.95609 7.3118704e-05 -0.00015767146 -0.00018044711 0.00055747467 -388.95609 0 Loop time of 0.380901 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954292816 -388.956089493 -388.956089493 Force two-norm initial, final = 0.520376 4.87392e-06 Force max component initial, final = 0.492742 1.02961e-06 Final line search alpha, max atom move = 1 1.02961e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29402 | 0.29402 | 0.29402 | 0.0 | 77.19 Neigh | 0.037162 | 0.037162 | 0.037162 | 0.0 | 9.76 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 3.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03627 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 82 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 : 1013611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013611 -388.93049 -388.93049 133.0771 100.31854 -6.9885694 305.90132 -388.93049 0 1013700 -388.93152 -388.93152 2.0613058 9.0719118 -2.4550384 -0.43295586 -388.93152 0 1013800 -388.93153 -388.93153 -0.051653831 0.34457823 -2.9372159 2.4376762 -388.93153 0 1013900 -388.93153 -388.93153 -0.41885514 -0.51445193 -1.0858734 0.34375997 -388.93153 0 1014000 -388.93153 -388.93153 -0.025411384 -0.123333 -0.0033612976 0.050460144 -388.93153 0 1014098 -388.93153 -388.93153 0.01173738 0.0067660048 0.011205701 0.017240434 -388.93153 0 Loop time of 0.432431 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.930488935 -388.931534143 -388.931534143 Force two-norm initial, final = 0.406521 2.63964e-05 Force max component initial, final = 0.370736 2.08956e-05 Final line search alpha, max atom move = 1 2.08956e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34896 | 0.34896 | 0.34896 | 0.0 | 80.70 Neigh | 0.026927 | 0.026927 | 0.026927 | 0.0 | 6.23 Comm | 0.014029 | 0.014029 | 0.014029 | 0.0 | 3.24 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.13 Other | | 0.04187 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1014098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014098 -388.91892 -388.91892 92.867097 97.413415 -10.715325 191.9032 -388.91892 0 1014100 -388.91894 -388.91894 0.8393299 5.8700839 34.187683 -37.539778 -388.91894 0 1014200 -388.91934 -388.91934 -0.92264712 -0.30466131 -1.1887374 -1.2745426 -388.91934 0 1014300 -388.91934 -388.91934 0.42325835 0.2618506 0.61607655 0.39184789 -388.91934 0 1014400 -388.91934 -388.91934 -0.28949633 -0.80892248 -0.22057155 0.16100503 -388.91934 0 1014500 -388.91934 -388.91934 -0.066686349 0.074549294 -0.039412986 -0.23519536 -388.91934 0 1014600 -388.91934 -388.91934 0.0008219079 0.0020601999 -0.004962252 0.0053677759 -388.91934 0 1014700 -388.91934 -388.91934 7.3813103e-05 0.00012993273 0.00010966482 -1.8158237e-05 -388.91934 0 1014800 -388.91934 -388.91934 -3.3214487e-07 -4.7054156e-07 -1.2920674e-07 -3.9668632e-07 -388.91934 0 1014836 -388.91934 -388.91934 1.0184158e-08 -3.4872657e-08 4.0489518e-08 2.4935613e-08 -388.91934 0 Loop time of 0.668941 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.918920618 -388.919337115 -388.919337115 Force two-norm initial, final = 0.270295 1.71736e-10 Force max component initial, final = 0.232636 4.90932e-11 Final line search alpha, max atom move = 1 4.90932e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56043 | 0.56043 | 0.56043 | 0.0 | 83.78 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 2.76 Comm | 0.02092 | 0.02092 | 0.02092 | 0.0 | 3.13 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.14 Other | | 0.06804 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1014836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014836 -388.91588 -388.91588 32.921467 39.821361 -10.069742 69.012782 -388.91588 0 1014900 -388.91593 -388.91593 -0.12078178 -0.88762433 -0.9613579 1.4866369 -388.91593 0 1015000 -388.91593 -388.91593 -0.0025178749 0.046657018 0.0384067 -0.092617343 -388.91593 0 1015087 -388.91593 -388.91593 -0.016563315 -0.028230175 -0.03227306 0.010813289 -388.91593 0 Loop time of 0.235313 on 1 procs for 251 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915878182 -388.91592874 -388.91592874 Force two-norm initial, final = 0.100061 8.35709e-05 Force max component initial, final = 0.0836761 3.9133e-05 Final line search alpha, max atom move = 1 3.9133e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1934 | 0.1934 | 0.1934 | 0.0 | 82.19 Neigh | 0.0098121 | 0.0098121 | 0.0098121 | 0.0 | 4.17 Comm | 0.00753 | 0.00753 | 0.00753 | 0.0 | 3.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.13 Other | | 0.02422 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1015087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015087 -388.91915 -388.91915 -25.533608 -19.229478 -8.1593869 -49.211958 -388.91915 0 1015100 -388.91918 -388.91918 -1.0953546 5.1963819 6.6666476 -15.149093 -388.91918 0 1015200 -388.91919 -388.91919 0.030374351 -2.889658 -0.3872082 3.3679893 -388.91919 0 1015300 -388.91919 -388.91919 -0.055469315 0.047982852 -0.014555131 -0.19983566 -388.91919 0 1015400 -388.91919 -388.91919 -0.043485417 -0.15860988 -0.13869568 0.16684931 -388.91919 0 1015500 -388.91919 -388.91919 -0.0066804149 -0.0077238772 -0.0065291166 -0.0057882508 -388.91919 0 1015539 -388.91919 -388.91919 0.0053197954 0.0082301883 0.0026018676 0.0051273303 -388.91919 0 Loop time of 0.409767 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919150906 -388.919187314 -388.919187314 Force two-norm initial, final = 0.0681824 1.22228e-05 Force max component initial, final = 0.0596719 9.9791e-06 Final line search alpha, max atom move = 1 9.9791e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34679 | 0.34679 | 0.34679 | 0.0 | 84.63 Neigh | 0.0077038 | 0.0077038 | 0.0077038 | 0.0 | 1.88 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 3.05 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.13 Other | | 0.04214 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1015539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015539 -388.93088 -388.93088 -85.173793 -72.136229 -10.554704 -172.83045 -388.93088 0 1015600 -388.93125 -388.93125 11.30348 20.606953 4.9415183 8.3619673 -388.93125 0 1015700 -388.93126 -388.93126 0.27530869 0.22907636 0.92637866 -0.32952895 -388.93126 0 1015800 -388.93126 -388.93126 -0.12084409 -0.066141212 -0.7676136 0.47122254 -388.93126 0 1015900 -388.93126 -388.93126 0.00064784783 0.033989716 0.1650827 -0.19712887 -388.93126 0 1016000 -388.93126 -388.93126 0.023356606 0.038933078 0.011840186 0.019296553 -388.93126 0 1016100 -388.93126 -388.93126 0.016766834 0.0054471455 0.029168062 0.015685293 -388.93126 0 1016200 -388.93126 -388.93126 0.014058747 0.030570941 0.016578322 -0.0049730209 -388.93126 0 1016300 -388.93126 -388.93126 1.5879577e-05 1.5924762e-05 1.7597927e-05 1.4116041e-05 -388.93126 0 1016400 -388.93126 -388.93126 2.433568e-07 4.3819322e-07 1.9769375e-08 2.721078e-07 -388.93126 0 1016500 -388.93126 -388.93126 1.4044024e-08 9.1222544e-09 2.2499327e-08 1.0510489e-08 -388.93126 0 1016512 -388.93126 -388.93126 1.3388629e-08 1.0063719e-08 5.3422228e-09 2.4759945e-08 -388.93126 0 Loop time of 0.860694 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 = -388.930879167 -388.931263384 -388.931263384 Force two-norm initial, final = 0.236664 3.49988e-11 Force max component initial, final = 0.209555 3.00198e-11 Final line search alpha, max atom move = 1 3.00198e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73376 | 0.73376 | 0.73376 | 0.0 | 85.25 Neigh | 0.011272 | 0.011272 | 0.011272 | 0.0 | 1.31 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 3.02 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.13 Other | | 0.08834 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1016512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016512 -388.95479 -388.95479 -131.93451 -83.111168 -18.137553 -294.55482 -388.95479 0 1016600 -388.95583 -388.95583 1.8483653 -4.0723466 4.8715011 4.7459414 -388.95583 0 1016700 -388.95584 -388.95584 -0.19123184 -0.26063721 -0.31386816 0.00080986322 -388.95584 0 1016800 -388.95584 -388.95584 -0.067890972 -0.17268766 -0.22795799 0.19697273 -388.95584 0 1016900 -388.95584 -388.95584 -0.23742437 0.44608882 -0.64151407 -0.51684786 -388.95584 0 1017000 -388.95584 -388.95584 -0.0079007403 -0.0059579683 -0.0097372498 -0.0080070026 -388.95584 0 1017100 -388.95584 -388.95584 -0.0011938253 -0.00079909792 -0.0016040922 -0.0011782858 -388.95584 0 1017200 -388.95584 -388.95584 -0.00074909907 0.00040309661 -0.0016523137 -0.00099808006 -388.95584 0 1017239 -388.95584 -388.95584 1.7737978e-06 5.1001466e-06 -6.5838145e-05 6.6059392e-05 -388.95584 0 Loop time of 0.688801 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954793859 -388.955839203 -388.955839203 Force two-norm initial, final = 0.386897 1.2285e-07 Force max component initial, final = 0.357083 8.0078e-08 Final line search alpha, max atom move = 1 8.0078e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56073 | 0.56073 | 0.56073 | 0.0 | 81.41 Neigh | 0.034106 | 0.034106 | 0.034106 | 0.0 | 4.95 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 3.25 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.12 Other | | 0.07058 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1017239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017239 -388.99226 -388.99226 -153.41156 -42.924509 -26.335471 -390.97469 -388.99226 0 1017300 -388.99396 -388.99396 24.265999 -9.2968832 38.468065 43.626815 -388.99396 0 1017400 -388.99404 -388.99404 -5.7111334 -6.4584378 -3.8575658 -6.8173967 -388.99404 0 1017500 -388.99404 -388.99404 0.64184554 0.6598122 0.45341476 0.81230967 -388.99404 0 1017600 -388.99404 -388.99404 0.079403336 0.09246331 -0.0093034159 0.15505012 -388.99404 0 1017700 -388.99404 -388.99404 -0.021085757 -0.021421564 -0.017214589 -0.024621119 -388.99404 0 1017800 -388.99404 -388.99404 -0.0015772091 -0.0021757106 0.00170734 -0.0042632568 -388.99404 0 1017900 -388.99404 -388.99404 -0.0012599159 -0.011387294 0.0056843796 0.001923167 -388.99404 0 1018000 -388.99404 -388.99404 0.00024095932 0.00033378873 0.00034367143 4.5417812e-05 -388.99404 0 1018100 -388.99404 -388.99404 -2.8294511e-07 -2.6798696e-07 -3.5846561e-07 -2.2238276e-07 -388.99404 0 1018200 -388.99404 -388.99404 -2.8077579e-09 -4.3824584e-09 -9.4321553e-10 -3.0975998e-09 -388.99404 0 1018217 -388.99404 -388.99404 2.3352104e-09 2.1768261e-09 2.5635862e-09 2.2652189e-09 -388.99404 0 Loop time of 0.887718 on 1 procs for 978 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992257162 -388.994044671 -388.994044671 Force two-norm initial, final = 0.49899 7.45393e-12 Force max component initial, final = 0.473844 3.10603e-12 Final line search alpha, max atom move = 1 3.10603e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73216 | 0.73216 | 0.73216 | 0.0 | 82.48 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 4.10 Comm | 0.028452 | 0.028452 | 0.028452 | 0.0 | 3.21 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.13 Other | | 0.08932 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1018217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018217 -389.04148 -389.04148 -149.94606 31.671966 -28.769917 -452.74023 -389.04148 0 1018300 -389.04389 -389.04389 -5.2940882 12.968504 -10.434872 -18.415897 -389.04389 0 1018400 -389.04392 -389.04392 -0.68196722 -2.5287363 1.732668 -1.2498334 -389.04392 0 1018500 -389.04392 -389.04392 -0.2610625 -1.518399 0.47890639 0.25630514 -389.04392 0 1018600 -389.04392 -389.04392 0.21781063 -0.69746123 0.07097301 1.2799201 -389.04392 0 1018700 -389.04392 -389.04392 0.00096114705 0.0058710542 0.0038943733 -0.0068819863 -389.04392 0 1018800 -389.04392 -389.04392 0.0045395005 0.0049932954 0.004249036 0.0043761703 -389.04392 0 1018900 -389.04392 -389.04392 3.8408587e-05 -4.4162222e-05 -0.00023637798 0.00039576596 -389.04392 0 1019000 -389.04392 -389.04392 -7.6290524e-07 -6.0797205e-07 -9.5414205e-07 -7.2660162e-07 -389.04392 0 1019100 -389.04392 -389.04392 4.9706793e-09 2.0003726e-08 -3.2481158e-10 -4.7668765e-09 -389.04392 0 1019175 -389.04392 -389.04392 -6.5633916e-09 -4.7115382e-09 -6.2029634e-09 -8.7756731e-09 -389.04392 0 Loop time of 0.854536 on 1 procs for 958 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041476205 -389.043920857 -389.043920857 Force two-norm initial, final = 0.577997 1.94628e-11 Force max component initial, final = 0.548531 1.06323e-11 Final line search alpha, max atom move = 1 1.06323e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70755 | 0.70755 | 0.70755 | 0.0 | 82.80 Neigh | 0.034953 | 0.034953 | 0.034953 | 0.0 | 4.09 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 3.13 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.13 Other | | 0.084 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 84 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 : 1019175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019175 -389.09897 -389.09897 -140.34496 107.71557 -23.809339 -504.94111 -389.09897 0 1019200 -389.10167 -389.10167 26.32463 16.749792 50.418408 11.80569 -389.10167 0 1019300 -389.10209 -389.10209 8.5470523 7.5062865 11.434805 6.7000651 -389.10209 0 1019400 -389.1021 -389.1021 2.5139141 1.3212231 3.483429 2.7370901 -389.1021 0 1019500 -389.10211 -389.10211 -0.49843893 -0.79424968 0.29024161 -0.99130873 -389.10211 0 1019600 -389.10211 -389.10211 -0.04503139 0.35092874 0.10906973 -0.59509264 -389.10211 0 1019700 -389.10211 -389.10211 0.0040327083 0.010254865 0.020133971 -0.018290711 -389.10211 0 1019800 -389.10211 -389.10211 0.0011861469 9.3585587e-06 0.0044470734 -0.00089799135 -389.10211 0 1019900 -389.10211 -389.10211 -0.00022702999 -0.00022580045 -0.00023762141 -0.0002176681 -389.10211 0 1020000 -389.10211 -389.10211 -5.1936145e-08 -1.056603e-07 -6.8434552e-08 1.8286417e-08 -389.10211 0 1020033 -389.10211 -389.10211 1.0256737e-09 -1.1829532e-08 1.691257e-08 -2.0060163e-09 -389.10211 0 Loop time of 0.791666 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 = -389.098974483 -389.102105362 -389.102105362 Force two-norm initial, final = 0.657734 3.99362e-11 Force max component initial, final = 0.611589 2.04796e-11 Final line search alpha, max atom move = 1 2.04796e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65116 | 0.65116 | 0.65116 | 0.0 | 82.25 Neigh | 0.035813 | 0.035813 | 0.035813 | 0.0 | 4.52 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.16 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.13 Other | | 0.07845 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1020033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020033 -389.16183 -389.16183 -163.23652 131.00408 -23.199117 -597.51453 -389.16183 0 1020100 -389.16597 -389.16597 8.0614902 -9.9405939 1.7452498 32.379815 -389.16597 0 1020200 -389.16609 -389.16609 -1.5265136 1.3665399 -1.1332977 -4.812783 -389.16609 0 1020300 -389.1661 -389.1661 -0.14056781 -0.14943958 0.20697486 -0.47923872 -389.1661 0 1020400 -389.1661 -389.1661 0.012307967 0.0038629351 0.0050002197 0.028060746 -389.1661 0 1020500 -389.1661 -389.1661 0.098125308 -0.0090916802 0.14677823 0.15668938 -389.1661 0 1020541 -389.1661 -389.1661 -0.0053053444 0.020179111 -0.041819344 0.0057242005 -389.1661 0 Loop time of 0.477179 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161826471 -389.166096552 -389.166096552 Force two-norm initial, final = 0.776618 5.67614e-05 Force max component initial, final = 0.723499 5.06225e-05 Final line search alpha, max atom move = 1 5.06225e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 79.77 Neigh | 0.035009 | 0.035009 | 0.035009 | 0.0 | 7.34 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.14 Other | | 0.04528 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 82 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 : 1020541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020541 -389.23036 -389.23036 -242.01063 77.406251 -33.681483 -769.75666 -389.23036 0 1020600 -389.23643 -389.23643 25.428797 -5.5276973 -8.43486 90.248949 -389.23643 0 1020700 -389.23682 -389.23682 14.524022 33.026767 -10.410159 20.955458 -389.23682 0 1020800 -389.23684 -389.23684 -2.076407 -6.1853197 -3.1930324 3.1491313 -389.23684 0 1020900 -389.23685 -389.23685 2.3182994 1.3275168 6.6709098 -1.0435282 -389.23685 0 1021000 -389.23685 -389.23685 -0.003255204 -0.0041642169 0.02184681 -0.027448205 -389.23685 0 1021100 -389.23685 -389.23685 -0.0065439727 -0.011743359 -0.012783092 0.0048945334 -389.23685 0 1021200 -389.23685 -389.23685 0.00059083439 0.0013420223 0.0014951818 -0.0010647009 -389.23685 0 1021300 -389.23685 -389.23685 -0.00010973323 0.00040761381 -0.00092509533 0.00018828184 -389.23685 0 1021354 -389.23685 -389.23685 7.7236404e-05 8.1528165e-05 8.7428028e-05 6.275302e-05 -389.23685 0 Loop time of 0.8215 on 1 procs for 813 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230355222 -389.236845568 -389.236845568 Force two-norm initial, final = 0.975587 1.64136e-07 Force max component initial, final = 0.931733 1.0578e-07 Final line search alpha, max atom move = 1 1.0578e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62039 | 0.62039 | 0.62039 | 0.0 | 75.52 Neigh | 0.097804 | 0.097804 | 0.097804 | 0.0 | 11.91 Comm | 0.028102 | 0.028102 | 0.028102 | 0.0 | 3.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.11 Other | | 0.07409 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 231 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021354 -389.30901 -389.30901 -341.94012 0.50760791 -40.158053 -986.16993 -389.30901 0 1021400 -389.31811 -389.31811 40.643915 51.283584 38.460809 32.187352 -389.31811 0 1021500 -389.31875 -389.31875 1.849863 2.0293889 1.6803712 1.8398289 -389.31875 0 1021600 -389.31878 -389.31878 0.21621078 1.1174311 -0.39279521 -0.076003549 -389.31878 0 1021700 -389.31878 -389.31878 0.57510151 1.2399734 0.078364469 0.40696669 -389.31878 0 1021800 -389.31878 -389.31878 -0.0060563681 -0.0068349109 -0.0053395058 -0.0059946876 -389.31878 0 1021900 -389.31878 -389.31878 2.1547201e-05 2.5342438e-05 -1.3828684e-05 5.3127847e-05 -389.31878 0 1022000 -389.31878 -389.31878 4.7240787e-06 -6.579229e-06 5.0254425e-05 -2.9502959e-05 -389.31878 0 1022100 -389.31878 -389.31878 3.2278786e-07 2.8629345e-07 2.6163713e-07 4.2043299e-07 -389.31878 0 1022200 -389.31878 -389.31878 4.112585e-09 -1.0009173e-09 1.2958251e-08 3.8042111e-10 -389.31878 0 1022234 -389.31878 -389.31878 1.1583725e-08 8.0869524e-09 2.1681624e-08 4.9825973e-09 -389.31878 0 Loop time of 0.825776 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 = -389.309009301 -389.318777631 -389.318777631 Force two-norm initial, final = 1.2347 3.15396e-11 Force max component initial, final = 1.19308 2.62145e-11 Final line search alpha, max atom move = 1 2.62145e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66805 | 0.66805 | 0.66805 | 0.0 | 80.90 Neigh | 0.05119 | 0.05119 | 0.05119 | 0.0 | 6.20 Comm | 0.026076 | 0.026076 | 0.026076 | 0.0 | 3.16 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.12 Other | | 0.07928 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 124 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 : 1022234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022234 -389.40238 -389.40238 -402.03524 -38.946776 -29.795003 -1137.364 -389.40238 0 1022300 -389.41397 -389.41397 -73.083946 -48.023576 -81.286683 -89.941579 -389.41397 0 1022400 -389.41458 -389.41458 -8.1747371 -25.454853 18.992715 -18.062074 -389.41458 0 1022500 -389.41459 -389.41459 -0.94295491 1.2189073 -0.97458764 -3.0731844 -389.41459 0 1022600 -389.4146 -389.4146 -0.59261609 -0.52732142 0.11267579 -1.3632027 -389.4146 0 1022700 -389.4146 -389.4146 0.18767421 0.23535252 0.11577397 0.21189612 -389.4146 0 1022800 -389.4146 -389.4146 0.040835114 0.076818577 0.036198154 0.0094886116 -389.4146 0 1022900 -389.4146 -389.4146 0.0019316509 0.0015789896 0.0024290072 0.0017869559 -389.4146 0 1023000 -389.4146 -389.4146 -8.4836868e-06 -4.7195551e-06 -5.2601341e-06 -1.5471371e-05 -389.4146 0 1023100 -389.4146 -389.4146 4.1036001e-08 4.6073828e-08 8.9446817e-08 -1.2412643e-08 -389.4146 0 1023187 -389.4146 -389.4146 1.0974506e-08 1.1409206e-08 7.2912871e-09 1.4223025e-08 -389.4146 0 Loop time of 0.88009 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 = -389.40237585 -389.414596552 -389.414596552 Force two-norm initial, final = 1.41999 2.38715e-11 Force max component initial, final = 1.37505 1.71955e-11 Final line search alpha, max atom move = 1 1.71955e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71586 | 0.71586 | 0.71586 | 0.0 | 81.34 Neigh | 0.050197 | 0.050197 | 0.050197 | 0.0 | 5.70 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 3.18 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.13 Other | | 0.08474 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1023187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023187 -389.50836 -389.50836 -426.17935 -80.969578 -22.991102 -1174.5774 -389.50836 0 1023200 -389.51809 -389.51809 120.04625 503.97827 -208.50289 64.663362 -389.51809 0 1023300 -389.52094 -389.52094 18.889466 36.277284 -35.207008 55.59812 -389.52094 0 1023400 -389.52097 -389.52097 1.8023081 0.20119209 2.3551459 2.8505862 -389.52097 0 1023500 -389.52098 -389.52098 -1.0451449 -3.6914615 2.7871415 -2.2311148 -389.52098 0 1023600 -389.52098 -389.52098 -0.048903183 0.066861971 -0.39305837 0.17948685 -389.52098 0 1023700 -389.52098 -389.52098 -0.0046580227 -0.011093141 -0.0072475363 0.0043666096 -389.52098 0 1023800 -389.52098 -389.52098 -0.00018170042 -0.00021408181 -0.00022791837 -0.00010310107 -389.52098 0 1023900 -389.52098 -389.52098 1.4751336e-06 -2.4276796e-05 -4.7613767e-05 7.6315963e-05 -389.52098 0 1024000 -389.52098 -389.52098 -7.9664638e-09 -1.6024666e-07 3.1357406e-08 1.0498986e-07 -389.52098 0 1024100 -389.52098 -389.52098 5.4956927e-10 1.5833505e-09 1.6102149e-09 -1.5448576e-09 -389.52098 0 1024126 -389.52098 -389.52098 -9.8768293e-10 6.0975699e-11 -1.1633768e-09 -1.8606476e-09 -389.52098 0 Loop time of 0.908622 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508357105 -389.520978364 -389.520978364 Force two-norm initial, final = 1.4695 3.38939e-12 Force max component initial, final = 1.41894 2.24778e-12 Final line search alpha, max atom move = 1 2.24778e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73002 | 0.73002 | 0.73002 | 0.0 | 80.34 Neigh | 0.060251 | 0.060251 | 0.060251 | 0.0 | 6.63 Comm | 0.029233 | 0.029233 | 0.029233 | 0.0 | 3.22 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.13 Other | | 0.08772 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024126 -389.61848 -389.61848 -419.96975 -141.8329 -10.420163 -1107.6562 -389.61848 0 1024200 -389.62927 -389.62927 -8.8873552 18.065326 -19.677139 -25.050252 -389.62927 0 1024300 -389.62946 -389.62946 -1.0424729 0.19949028 1.0054658 -4.3323748 -389.62946 0 1024400 -389.62947 -389.62947 -0.78530915 0.55382155 -0.44533071 -2.4644183 -389.62947 0 1024500 -389.62947 -389.62947 0.24047781 0.48955776 -0.13381904 0.36569471 -389.62947 0 1024600 -389.62947 -389.62947 0.0068663068 -0.0036892775 0.012095764 0.012192434 -389.62947 0 1024700 -389.62947 -389.62947 0.013024267 -0.0080337967 0.024147631 0.022958966 -389.62947 0 1024800 -389.62947 -389.62947 0.0053485096 0.023121035 -0.0049007 -0.0021748067 -389.62947 0 1024900 -389.62947 -389.62947 -6.6521201e-07 1.7003938e-05 1.5946486e-05 -3.494606e-05 -389.62947 0 1025000 -389.62947 -389.62947 -1.3239318e-08 -4.3386288e-10 -2.2527497e-08 -1.6756594e-08 -389.62947 0 1025069 -389.62947 -389.62947 5.5266964e-09 3.6751924e-09 6.7262688e-09 6.1786279e-09 -389.62947 0 Loop time of 0.881621 on 1 procs for 943 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618477234 -389.629467519 -389.629467519 Force two-norm initial, final = 1.39574 1.36846e-11 Force max component initial, final = 1.33709 8.11456e-12 Final line search alpha, max atom move = 1 8.11456e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71987 | 0.71987 | 0.71987 | 0.0 | 81.65 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 5.06 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 3.19 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.13 Other | | 0.08774 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1025069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025069 -389.71955 -389.71955 -360.36936 -188.97218 40.130781 -932.26667 -389.71955 0 1025100 -389.72657 -389.72657 57.583761 -31.514273 196.14446 8.1210996 -389.72657 0 1025200 -389.72717 -389.72717 8.4146409 -7.01914 19.23803 13.025033 -389.72717 0 1025300 -389.72719 -389.72719 -1.4559756 -1.6199617 -1.3572898 -1.3906754 -389.72719 0 1025400 -389.72719 -389.72719 -0.22202909 -0.64701117 2.0580297 -2.0771058 -389.72719 0 1025500 -389.72719 -389.72719 -1.0942996 -1.3415653 -0.36422178 -1.5771117 -389.72719 0 1025600 -389.72719 -389.72719 -0.021540599 0.005979347 0.05049568 -0.12109682 -389.72719 0 1025700 -389.72719 -389.72719 -0.06005033 -0.079358643 -0.05510882 -0.045683527 -389.72719 0 1025800 -389.72719 -389.72719 0.001298272 0.0042362484 -0.0032479527 0.0029065203 -389.72719 0 1025900 -389.72719 -389.72719 7.4518646e-06 -1.0879439e-06 -3.4405762e-06 2.6884114e-05 -389.72719 0 1025975 -389.72719 -389.72719 -2.8787471e-08 -2.0528009e-07 2.4117703e-08 9.4799977e-08 -389.72719 0 Loop time of 0.831259 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.719548855 -389.727189793 -389.727189793 Force two-norm initial, final = 1.19127 2.77172e-10 Force max component initial, final = 1.12464 2.47516e-10 Final line search alpha, max atom move = 1 2.47516e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67708 | 0.67708 | 0.67708 | 0.0 | 81.45 Neigh | 0.046957 | 0.046957 | 0.046957 | 0.0 | 5.65 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 3.15 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.13 Other | | 0.07978 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1025975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025975 -389.79636 -389.79636 -265.88843 -232.5765 113.6173 -678.70607 -389.79636 0 1026000 -389.79971 -389.79971 -21.727795 91.007077 -124.64752 -31.542948 -389.79971 0 1026100 -389.80024 -389.80024 11.552869 21.431405 14.308392 -1.0811904 -389.80024 0 1026200 -389.80027 -389.80027 -0.56344387 -0.3051468 -2.1691496 0.7839648 -389.80027 0 1026300 -389.80028 -389.80028 0.3391907 -0.15897491 0.87168346 0.30486356 -389.80028 0 1026400 -389.80028 -389.80028 -0.20561108 -0.15184898 -0.33357066 -0.1314136 -389.80028 0 1026500 -389.80028 -389.80028 0.00052003296 -0.0010257101 0.002479122 0.00010668697 -389.80028 0 1026543 -389.80028 -389.80028 -0.00035675767 -0.00021345172 -0.00041185655 -0.00044496473 -389.80028 0 Loop time of 0.579219 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 = -389.796363984 -389.800275639 -389.800275639 Force two-norm initial, final = 0.90633 1.23649e-06 Force max component initial, final = 0.818356 5.36539e-07 Final line search alpha, max atom move = 1 5.36539e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44869 | 0.44869 | 0.44869 | 0.0 | 77.46 Neigh | 0.056366 | 0.056366 | 0.056366 | 0.0 | 9.73 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.32 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05413 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1026543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026543 -389.83788 -389.83788 -162.4963 -280.98041 181.6568 -388.1653 -389.83788 0 1026600 -389.83902 -389.83902 -4.0321567 -4.2993386 -5.3575504 -2.4395811 -389.83902 0 1026700 -389.83905 -389.83905 -0.25055406 1.7594222 -0.16805554 -2.3430289 -389.83905 0 1026800 -389.83906 -389.83906 -0.77274596 -0.4816857 -0.69999505 -1.1365571 -389.83906 0 1026900 -389.83906 -389.83906 0.014761393 0.15313965 -0.036077625 -0.072777849 -389.83906 0 1027000 -389.83906 -389.83906 0.00038224862 0.00055319342 0.00063321127 -3.9658843e-05 -389.83906 0 1027093 -389.83906 -389.83906 5.2052406e-05 6.2591571e-05 4.1607042e-05 5.1958606e-05 -389.83906 0 Loop time of 0.524802 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.8378805 -389.839057156 -389.839057156 Force two-norm initial, final = 0.630355 1.33765e-07 Force max component initial, final = 0.46788 7.54426e-08 Final line search alpha, max atom move = 1 7.54426e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41928 | 0.41928 | 0.41928 | 0.0 | 79.89 Neigh | 0.038097 | 0.038097 | 0.038097 | 0.0 | 7.26 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.04973 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1027093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027093 -389.84121 -389.84121 -57.150373 -315.41879 231.35765 -87.389979 -389.84121 0 1027100 -389.84129 -389.84129 -0.37466087 9.7520997 -4.8470011 -6.0290813 -389.84129 0 1027200 -389.8413 -389.8413 0.047955311 0.009210627 0.24627684 -0.11162153 -389.8413 0 1027300 -389.8413 -389.8413 -0.0069583335 0.0096603948 -0.0078416706 -0.022693725 -389.8413 0 1027400 -389.8413 -389.8413 0.0003173603 0.00024867694 0.00049668277 0.00020672119 -389.8413 0 1027500 -389.8413 -389.8413 4.6658468e-06 5.5728999e-06 3.8400658e-06 4.5845747e-06 -389.8413 0 1027528 -389.8413 -389.8413 5.9288362e-07 4.7713549e-07 7.4051776e-07 5.6099762e-07 -389.8413 0 Loop time of 0.383544 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.841206014 -389.841300621 -389.841300621 Force two-norm initial, final = 0.483232 1.92754e-09 Force max component initial, final = 0.380123 8.92202e-10 Final line search alpha, max atom move = 1 8.92202e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 85.13 Neigh | 0.0064294 | 0.0064294 | 0.0064294 | 0.0 | 1.68 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 2.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.03854 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1027528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027528 -389.81188 -389.81188 48.838203 -311.57111 259.16973 198.916 -389.81188 0 1027600 -389.81237 -389.81237 4.1707667 -7.6290524 15.367882 4.7734706 -389.81237 0 1027700 -389.81239 -389.81239 0.44481187 -1.4937207 0.23064282 2.5975135 -389.81239 0 1027800 -389.81239 -389.81239 -0.0022296148 -0.026738457 0.057703164 -0.037653551 -389.81239 0 1027900 -389.81239 -389.81239 0.0061642822 0.046139051 0.027747319 -0.055393523 -389.81239 0 1028000 -389.81239 -389.81239 9.0359053e-05 -0.0001284087 0.00014180323 0.00025768263 -389.81239 0 1028100 -389.81239 -389.81239 5.4404635e-08 -5.5584024e-07 7.0158158e-07 1.747257e-08 -389.81239 0 1028173 -389.81239 -389.81239 -5.2232903e-09 -2.7007941e-09 4.9024268e-09 -1.7871504e-08 -389.81239 0 Loop time of 0.628212 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 = -389.811877836 -389.812389746 -389.812389746 Force two-norm initial, final = 0.551193 3.30499e-11 Force max component initial, final = 0.375464 2.15353e-11 Final line search alpha, max atom move = 1 2.15353e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50676 | 0.50676 | 0.50676 | 0.0 | 80.67 Neigh | 0.038706 | 0.038706 | 0.038706 | 0.0 | 6.16 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 3.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.13 Other | | 0.06161 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1028173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028173 -389.76131 -389.76131 145.72789 -260.53539 265.01593 432.70314 -389.76131 0 1028200 -389.7628 -389.7628 7.0527777 -13.242496 -26.018242 60.419071 -389.7628 0 1028300 -389.76297 -389.76297 -1.5300673 -2.6018636 0.97876107 -2.9670995 -389.76297 0 1028400 -389.76298 -389.76298 -0.72332117 -0.75743425 -1.5126384 0.10010915 -389.76298 0 1028500 -389.76298 -389.76298 -1.2700165 -1.6037118 -1.6663479 -0.53998979 -389.76298 0 1028600 -389.76298 -389.76298 0.0072971417 0.033771677 -0.011625957 -0.00025429449 -389.76298 0 1028696 -389.76298 -389.76298 0.00065828284 0.005624471 -0.0059261694 0.0022765469 -389.76298 0 Loop time of 0.475364 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 = -389.761314251 -389.762975861 -389.762975861 Force two-norm initial, final = 0.705991 1.14743e-05 Force max component initial, final = 0.521469 7.1421e-06 Final line search alpha, max atom move = 1 7.1421e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38975 | 0.38975 | 0.38975 | 0.0 | 81.99 Neigh | 0.023863 | 0.023863 | 0.023863 | 0.0 | 5.02 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 3.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04602 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028696 -389.70266 -389.70266 219.27168 -171.53055 252.95811 576.38746 -389.70266 0 1028700 -389.70341 -389.70341 -562.60812 -899.78431 -793.13318 5.0931321 -389.70341 0 1028800 -389.70528 -389.70528 2.7410304 2.3698919 3.1713761 2.6818233 -389.70528 0 1028900 -389.70529 -389.70529 -0.37982068 -0.33426871 0.20203511 -1.0072284 -389.70529 0 1029000 -389.70529 -389.70529 -0.23803597 -0.16003357 0.14730856 -0.7013829 -389.70529 0 1029100 -389.70529 -389.70529 -0.081243268 -0.30846262 0.28629428 -0.22156146 -389.70529 0 1029129 -389.70529 -389.70529 0.01137224 0.014429551 0.0035486538 0.016138514 -389.70529 0 Loop time of 0.42125 on 1 procs for 433 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 = -389.702656087 -389.705289981 -389.705289981 Force two-norm initial, final = 0.811236 5.82105e-05 Force max component initial, final = 0.694755 1.94523e-05 Final line search alpha, max atom move = 1 1.94523e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33343 | 0.33343 | 0.33343 | 0.0 | 79.15 Neigh | 0.033273 | 0.033273 | 0.033273 | 0.0 | 7.90 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 3.27 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.04014 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1029129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029129 -389.64705 -389.64705 260.62849 -62.644502 228.99409 615.53587 -389.64705 0 1029200 -389.64991 -389.64991 -3.4639513 1.3806421 -11.214878 -0.5576182 -389.64991 0 1029300 -389.64995 -389.64995 1.1412293 2.2320868 0.80589598 0.38570518 -389.64995 0 1029400 -389.64996 -389.64996 1.0268961 1.6020213 0.20111162 1.2775554 -389.64996 0 1029500 -389.64996 -389.64996 -0.30774643 -0.8832619 0.53247982 -0.57245721 -389.64996 0 1029600 -389.64996 -389.64996 -0.00022647574 0.0015226261 -0.0023521123 0.00015005897 -389.64996 0 1029700 -389.64996 -389.64996 -1.0168864e-05 1.2691681e-06 -1.3487692e-05 -1.8288068e-05 -389.64996 0 1029800 -389.64996 -389.64996 -2.814823e-06 -5.2245248e-06 -8.7495371e-07 -2.3449906e-06 -389.64996 0 1029900 -389.64996 -389.64996 1.9935988e-08 2.1996001e-08 2.5027871e-08 1.2784092e-08 -389.64996 0 1029970 -389.64996 -389.64996 -5.5055743e-09 -6.2743926e-09 -5.1421239e-09 -5.1002065e-09 -389.64996 0 Loop time of 0.766966 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 = -389.647050968 -389.649956589 -389.649956589 Force two-norm initial, final = 0.821695 1.80787e-11 Force max component initial, final = 0.74215 7.5679e-12 Final line search alpha, max atom move = 1 7.5679e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63638 | 0.63638 | 0.63638 | 0.0 | 82.97 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 3.71 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 3.12 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.13 Other | | 0.07704 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1029970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029970 -389.60219 -389.60219 276.76115 48.366643 196.02331 585.89349 -389.60219 0 1030000 -389.60456 -389.60456 -8.3700778 -13.829502 -11.254022 -0.026709546 -389.60456 0 1030100 -389.60478 -389.60478 1.2572599 1.0601782 3.8997423 -1.1881408 -389.60478 0 1030200 -389.60479 -389.60479 -0.22662826 0.35996147 0.11227532 -1.1521216 -389.60479 0 1030300 -389.60479 -389.60479 -0.090339837 -0.2523128 -0.31545249 0.29674578 -389.60479 0 1030400 -389.60479 -389.60479 0.031613607 0.031892841 0.0081729441 0.054775036 -389.60479 0 1030477 -389.60479 -389.60479 0.12838893 0.12112489 0.12604495 0.13799694 -389.60479 0 Loop time of 0.48953 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 = -389.602190253 -389.604786144 -389.604786144 Force two-norm initial, final = 0.771207 0.000270722 Force max component initial, final = 0.706649 0.000166448 Final line search alpha, max atom move = 1 0.000166448 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39858 | 0.39858 | 0.39858 | 0.0 | 81.42 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 5.31 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.04848 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1030477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030477 -389.57221 -389.57221 252.39809 102.02713 151.11294 504.05421 -389.57221 0 1030500 -389.57378 -389.57378 -39.412079 -72.506016 -16.960167 -28.770053 -389.57378 0 1030600 -389.57407 -389.57407 -13.651734 -18.817198 -9.5678879 -12.570115 -389.57407 0 1030700 -389.57408 -389.57408 -0.25211796 -0.49356283 -0.35496469 0.092173646 -389.57408 0 1030800 -389.57408 -389.57408 -0.078388015 -0.011670901 -0.070187628 -0.15330552 -389.57408 0 1030900 -389.57408 -389.57408 -0.039940633 -0.067036572 0.40375905 -0.45654437 -389.57408 0 1031000 -389.57408 -389.57408 0.0046396583 0.0065511556 0.0023246728 0.0050431465 -389.57408 0 1031100 -389.57408 -389.57408 -7.0615259e-05 -0.00019121526 -5.7258129e-05 3.6627612e-05 -389.57408 0 1031200 -389.57408 -389.57408 1.8702864e-06 -5.6203624e-06 8.0201028e-06 3.2111188e-06 -389.57408 0 1031300 -389.57408 -389.57408 -1.0634471e-08 -1.3555246e-08 -3.3748995e-08 1.5400827e-08 -389.57408 0 1031322 -389.57408 -389.57408 -2.9401886e-10 8.6593546e-09 -6.2488501e-09 -3.2925611e-09 -389.57408 0 Loop time of 0.79485 on 1 procs for 845 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572211918 -389.574077059 -389.574077059 Force two-norm initial, final = 0.665067 1.4159e-11 Force max component initial, final = 0.608163 1.04507e-11 Final line search alpha, max atom move = 1 1.04507e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65616 | 0.65616 | 0.65616 | 0.0 | 82.55 Neigh | 0.03385 | 0.03385 | 0.03385 | 0.0 | 4.26 Comm | 0.024694 | 0.024694 | 0.024694 | 0.0 | 3.11 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.13 Other | | 0.0789 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1031322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031322 -389.55613 -389.55613 184.29933 71.756735 97.439916 383.70134 -389.55613 0 1031400 -389.55712 -389.55712 4.0059265 15.022666 1.5951673 -4.600054 -389.55712 0 1031500 -389.55713 -389.55713 1.1842098 0.64236541 0.11684779 2.7934163 -389.55713 0 1031600 -389.55713 -389.55713 -0.084982839 0.44189745 0.44960488 -1.1464508 -389.55713 0 1031700 -389.55713 -389.55713 0.0063376292 -0.008511414 0.017900639 0.0096236627 -389.55713 0 1031800 -389.55713 -389.55713 -0.00026999497 -0.0013962663 -0.0083489887 0.0089352701 -389.55713 0 1031900 -389.55713 -389.55713 -1.4221466e-05 -2.6571113e-05 -1.0642474e-05 -5.4508109e-06 -389.55713 0 1032000 -389.55713 -389.55713 -1.6512626e-07 3.0741296e-06 -2.6470101e-06 -9.2249826e-07 -389.55713 0 1032100 -389.55713 -389.55713 1.6162226e-09 -6.6386804e-08 6.2951958e-08 8.2835138e-09 -389.55713 0 1032153 -389.55713 -389.55713 3.8101309e-08 2.0126533e-08 4.7834334e-08 4.6343062e-08 -389.55713 0 Loop time of 0.761244 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 = -389.556134164 -389.557131204 -389.557131204 Force two-norm initial, final = 0.497208 8.75969e-11 Force max component initial, final = 0.463108 5.77486e-11 Final line search alpha, max atom move = 1 5.77486e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62504 | 0.62504 | 0.62504 | 0.0 | 82.11 Neigh | 0.037782 | 0.037782 | 0.037782 | 0.0 | 4.96 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 3.12 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.12 Other | | 0.07359 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 89 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 : 1032153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032153 -389.54903 -389.54903 110.53199 21.09187 51.523877 258.98023 -389.54903 0 1032200 -389.54937 -389.54937 4.1710189 10.501389 -8.7762658 10.787934 -389.54937 0 1032300 -389.5494 -389.5494 0.55945305 2.7978648 4.1965429 -5.3160486 -389.5494 0 1032400 -389.5494 -389.5494 0.2609728 0.14243585 0.38085153 0.25963103 -389.5494 0 1032500 -389.5494 -389.5494 0.031726678 0.051440365 0.00055038879 0.043189278 -389.5494 0 1032600 -389.5494 -389.5494 -0.021111392 -0.0038751853 -0.0081777806 -0.05128121 -389.5494 0 1032700 -389.5494 -389.5494 -0.032769113 -0.049101655 -0.035278607 -0.013927078 -389.5494 0 1032800 -389.5494 -389.5494 -0.023629696 -0.030598101 -0.028808707 -0.01148228 -389.5494 0 1032900 -389.5494 -389.5494 -0.00018556777 -0.0085120697 0.0083679722 -0.00041260577 -389.5494 0 1032965 -389.5494 -389.5494 0.00020501069 0.00037334467 -7.2669152e-05 0.00031435657 -389.5494 0 Loop time of 0.74505 on 1 procs for 812 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 = -389.549027527 -389.549403173 -389.549403173 Force two-norm initial, final = 0.324933 6.5207e-07 Force max component initial, final = 0.312653 4.50784e-07 Final line search alpha, max atom move = 1 4.50784e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61994 | 0.61994 | 0.61994 | 0.0 | 83.21 Neigh | 0.026357 | 0.026357 | 0.026357 | 0.0 | 3.54 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 3.09 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.13 Other | | 0.07456 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1032965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032965 -389.54647 -389.54647 63.828208 17.501815 20.131176 153.85163 -389.54647 0 1033000 -389.54655 -389.54655 0.94722674 2.6121753 -0.44871402 0.67821891 -389.54655 0 1033100 -389.54656 -389.54656 0.62888375 0.61180728 -0.047893278 1.3227372 -389.54656 0 1033200 -389.54656 -389.54656 -0.0077154061 0.006867258 -0.01189967 -0.018113806 -389.54656 0 1033300 -389.54656 -389.54656 -0.0003972452 0.0035443213 -0.0009317655 -0.0038042914 -389.54656 0 1033400 -389.54656 -389.54656 8.386777e-09 6.6597398e-08 4.072213e-08 -8.2159197e-08 -389.54656 0 1033500 -389.54656 -389.54656 5.7714056e-08 9.2397567e-08 9.4855795e-08 -1.4111194e-08 -389.54656 0 1033595 -389.54656 -389.54656 -3.6274295e-09 1.7116839e-11 -8.1360939e-10 -1.0085796e-08 -389.54656 0 Loop time of 0.557675 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546471702 -389.54656155 -389.54656155 Force two-norm initial, final = 0.189486 1.53476e-11 Force max component initial, final = 0.185765 1.21778e-11 Final line search alpha, max atom move = 1 1.21778e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47221 | 0.47221 | 0.47221 | 0.0 | 84.67 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 2.05 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 3.04 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.14 Other | | 0.05616 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1033595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033595 -389.5484 -389.5484 26.53093 26.478977 -7.9770011 61.090815 -389.5484 0 1033600 -389.54844 -389.54844 -34.557405 -7.8324203 -56.280665 -39.55913 -389.54844 0 1033700 -389.54845 -389.54845 -2.9667113 -4.0335918 -2.9306579 -1.9358842 -389.54845 0 1033800 -389.54845 -389.54845 -0.45144112 0.13101303 -0.52052965 -0.96480674 -389.54845 0 1033900 -389.54845 -389.54845 0.12480494 -0.20131098 0.83795059 -0.26222479 -389.54845 0 1034000 -389.54845 -389.54845 0.0026541628 -0.0080071774 -0.0009859133 0.016955579 -389.54845 0 1034094 -389.54845 -389.54845 -1.2012177e-05 -0.0002614647 0.00038688613 -0.00016145796 -389.54845 0 Loop time of 0.453155 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548403762 -389.548446087 -389.548446087 Force two-norm initial, final = 0.086709 9.6938e-07 Force max component initial, final = 0.0737695 4.67199e-07 Final line search alpha, max atom move = 1 4.67199e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 85.53 Neigh | 0.0045512 | 0.0045512 | 0.0045512 | 0.0 | 1.00 Comm | 0.013621 | 0.013621 | 0.013621 | 0.0 | 3.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.14 Other | | 0.04667 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1034094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034094 -389.55848 -389.55848 -25.13867 -4.1973868 -44.592099 -26.626524 -389.55848 0 1034100 -389.55868 -389.55868 11.716368 20.602655 3.0964502 11.449999 -389.55868 0 1034200 -389.55871 -389.55871 0.80830769 0.10799047 0.098887972 2.2180446 -389.55871 0 1034300 -389.55871 -389.55871 0.022828107 0.17739187 0.1810213 -0.28992886 -389.55871 0 1034400 -389.55871 -389.55871 -0.10723937 -0.072896923 -0.270151 0.021329829 -389.55871 0 1034500 -389.55871 -389.55871 -0.019881005 -0.024696927 -0.01212058 -0.022825508 -389.55871 0 1034600 -389.55871 -389.55871 -0.00024081317 -0.0012706541 0.0015164906 -0.00096827603 -389.55871 0 1034700 -389.55871 -389.55871 -2.768578e-06 -2.8874125e-05 -1.3346629e-05 3.391502e-05 -389.55871 0 1034800 -389.55871 -389.55871 -5.2529999e-07 -2.6419498e-07 -9.3554764e-07 -3.7615734e-07 -389.55871 0 1034872 -389.55871 -389.55871 -2.0542904e-08 -3.2684621e-08 -1.9927431e-08 -9.0166615e-09 -389.55871 0 Loop time of 0.687194 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 = -389.558483594 -389.558712562 -389.558712562 Force two-norm initial, final = 0.0943813 5.45913e-11 Force max component initial, final = 0.0538481 3.94674e-11 Final line search alpha, max atom move = 1 3.94674e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58835 | 0.58835 | 0.58835 | 0.0 | 85.62 Neigh | 0.0062222 | 0.0062222 | 0.0062222 | 0.0 | 0.91 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 3.01 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.14 Other | | 0.07076 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1034872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034872 -389.58024 -389.58024 -72.983601 -34.868086 -85.99121 -98.091505 -389.58024 0 1034900 -389.58083 -389.58083 -2.9577342 -0.18575841 -6.4042324 -2.283212 -389.58083 0 1035000 -389.58085 -389.58085 -0.049419556 -0.022630569 -0.23231163 0.10668353 -389.58085 0 1035100 -389.58085 -389.58085 0.026148558 0.012964423 0.036148724 0.029332527 -389.58085 0 1035157 -389.58085 -389.58085 0.025863158 0.010214704 0.045778807 0.021595965 -389.58085 0 Loop time of 0.268359 on 1 procs for 285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580243751 -389.580848905 -389.580848905 Force two-norm initial, final = 0.19516 6.56313e-05 Force max component initial, final = 0.118446 5.5272e-05 Final line search alpha, max atom move = 1 5.5272e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21687 | 0.21687 | 0.21687 | 0.0 | 80.81 Neigh | 0.015735 | 0.015735 | 0.015735 | 0.0 | 5.86 Comm | 0.0086224 | 0.0086224 | 0.0086224 | 0.0 | 3.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.02674 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1035157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035157 -389.61376 -389.61376 -81.254359 1.6583225 -118.14123 -127.28017 -389.61376 0 1035200 -389.61466 -389.61466 -16.023061 -4.6961057 -20.206224 -23.166854 -389.61466 0 1035300 -389.61467 -389.61467 -0.25099711 -0.37636929 -0.18632336 -0.19029869 -389.61467 0 1035400 -389.61467 -389.61467 0.29081895 0.19201773 0.44783311 0.232606 -389.61467 0 1035500 -389.61467 -389.61467 0.19840538 0.14991397 0.22397497 0.22132719 -389.61467 0 1035600 -389.61467 -389.61467 -0.0021139018 0.0041259664 -0.0083049517 -0.0021627202 -389.61467 0 1035700 -389.61467 -389.61467 -0.0044875233 -0.021760241 0.011153411 -0.0028557403 -389.61467 0 1035800 -389.61467 -389.61467 -0.0003211875 -0.0062316205 0.0010807841 0.0041872739 -389.61467 0 1035900 -389.61467 -389.61467 0.00028483174 0.00050114311 0.00091554365 -0.00056219155 -389.61467 0 1035961 -389.61467 -389.61467 1.4999501e-07 5.6034552e-07 -3.2204363e-07 2.1168314e-07 -389.61467 0 Loop time of 0.711405 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613756184 -389.614672088 -389.614672088 Force two-norm initial, final = 0.247095 1.13886e-09 Force max component initial, final = 0.153671 6.76438e-10 Final line search alpha, max atom move = 1 6.76438e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58587 | 0.58587 | 0.58587 | 0.0 | 82.35 Neigh | 0.031042 | 0.031042 | 0.031042 | 0.0 | 4.36 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 3.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.13 Other | | 0.07067 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1035961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035961 -389.6547 -389.6547 -58.096493 93.772482 -138.14584 -129.91612 -389.6547 0 1036000 -389.65567 -389.65567 -0.18999293 3.8622661 -39.833349 35.401104 -389.65567 0 1036100 -389.65572 -389.65572 -1.4108223 -0.52903652 -1.1480249 -2.5554053 -389.65572 0 1036200 -389.65572 -389.65572 -0.012632206 -0.1641999 0.031730117 0.094573162 -389.65572 0 1036300 -389.65572 -389.65572 0.13562596 -0.01340964 0.24583941 0.17444811 -389.65572 0 1036400 -389.65572 -389.65572 6.1290978e-05 -0.00025242803 -3.8937529e-05 0.00047523849 -389.65572 0 1036500 -389.65572 -389.65572 7.6005046e-05 0.00027647991 -0.00030399601 0.00025553124 -389.65572 0 1036600 -389.65572 -389.65572 5.749232e-07 -1.1195326e-06 1.2337551e-06 1.6105471e-06 -389.65572 0 1036700 -389.65572 -389.65572 3.5350364e-09 3.4199525e-08 -1.6442755e-08 -7.1516614e-09 -389.65572 0 1036778 -389.65572 -389.65572 8.0817365e-10 -2.3258561e-10 1.4499805e-09 1.2071261e-09 -389.65572 0 Loop time of 0.76345 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 = -389.654702887 -389.655723365 -389.655723365 Force two-norm initial, final = 0.290108 3.60595e-12 Force max component initial, final = 0.166765 1.75029e-12 Final line search alpha, max atom move = 1 1.75029e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6292 | 0.6292 | 0.6292 | 0.0 | 82.42 Neigh | 0.032804 | 0.032804 | 0.032804 | 0.0 | 4.30 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 3.12 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.14 Other | | 0.0764 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1036778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036778 -389.69644 -389.69644 -42.474102 169.31763 -153.05141 -143.68853 -389.69644 0 1036800 -389.69735 -389.69735 -0.51850427 -1.9349289 -22.463182 22.842598 -389.69735 0 1036900 -389.69742 -389.69742 -3.5448967 -4.459734 -3.5794264 -2.5955296 -389.69742 0 1037000 -389.69742 -389.69742 -1.9484058 -1.6710003 -2.5257323 -1.6484847 -389.69742 0 1037100 -389.69742 -389.69742 0.38612086 1.1334737 -0.24077136 0.26566023 -389.69742 0 1037200 -389.69742 -389.69742 0.01213402 0.00073818179 -0.033142822 0.0688067 -389.69742 0 1037300 -389.69742 -389.69742 -0.013925138 -0.14401403 -0.029544523 0.13178314 -389.69742 0 1037399 -389.69742 -389.69742 0.039821808 0.076529199 0.025339947 0.017596278 -389.69742 0 Loop time of 0.588628 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.696443107 -389.697423697 -389.697423697 Force two-norm initial, final = 0.35088 0.000102194 Force max component initial, final = 0.20437 9.23522e-05 Final line search alpha, max atom move = 1 9.23522e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47602 | 0.47602 | 0.47602 | 0.0 | 80.87 Neigh | 0.034979 | 0.034979 | 0.034979 | 0.0 | 5.94 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.23 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.0578 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1037399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037399 -389.73192 -389.73192 -45.147224 201.5987 -166.21966 -170.82072 -389.73192 0 1037400 -389.73197 -389.73197 44.543575 46.636497 24.330326 62.663901 -389.73197 0 1037500 -389.73271 -389.73271 -6.4664293 -0.95487011 -8.5652573 -9.8791603 -389.73271 0 1037600 -389.73271 -389.73271 2.1621113 1.7233143 1.2474498 3.5155698 -389.73271 0 1037700 -389.73271 -389.73271 -1.047359 0.6772896 -1.1845051 -2.6348615 -389.73271 0 1037800 -389.73271 -389.73271 2.4720906 2.3348822 2.369612 2.7117776 -389.73271 0 1037900 -389.73271 -389.73271 -0.012520476 0.053032108 -0.13200099 0.041407458 -389.73271 0 1038000 -389.73271 -389.73271 0.025935335 0.035736296 -0.061649687 0.1037194 -389.73271 0 1038100 -389.73271 -389.73271 0.11057968 0.121078 0.10997691 0.10068413 -389.73271 0 1038200 -389.73271 -389.73271 0.0018451977 0.024071137 -0.0031429411 -0.015392602 -389.73271 0 1038300 -389.73271 -389.73271 0.00012274831 -0.00025922594 0.00036121576 0.00026625511 -389.73271 0 1038400 -389.73271 -389.73271 8.1470621e-06 2.849506e-05 -1.1092539e-05 7.038665e-06 -389.73271 0 1038456 -389.73271 -389.73271 -4.2172172e-06 -4.8894928e-06 -5.502196e-06 -2.2599627e-06 -389.73271 0 Loop time of 0.954372 on 1 procs for 1057 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.73192032 -389.732714775 -389.732714775 Force two-norm initial, final = 0.392431 9.59764e-09 Force max component initial, final = 0.243308 6.64063e-09 Final line search alpha, max atom move = 1 6.64063e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7993 | 0.7993 | 0.7993 | 0.0 | 83.75 Neigh | 0.02871 | 0.02871 | 0.02871 | 0.0 | 3.01 Comm | 0.029195 | 0.029195 | 0.029195 | 0.0 | 3.06 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.13 Other | | 0.09566 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1038456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038456 -389.75396 -389.75396 -50.842133 199.80375 -175.18971 -177.14044 -389.75396 0 1038500 -389.75435 -389.75435 8.3789218 6.0726946 7.0788026 11.985268 -389.75435 0 1038600 -389.75439 -389.75439 -0.71442242 -0.94257316 0.0022856896 -1.2029798 -389.75439 0 1038700 -389.75439 -389.75439 0.21569333 -0.04510074 0.14876309 0.54341763 -389.75439 0 1038800 -389.75439 -389.75439 0.09787312 0.097182699 0.12520334 0.07123332 -389.75439 0 1038900 -389.75439 -389.75439 -0.13175421 -0.056603323 -0.21715384 -0.12150547 -389.75439 0 1039000 -389.75439 -389.75439 -0.016693377 -0.020456422 -0.011529748 -0.01809396 -389.75439 0 1039100 -389.75439 -389.75439 -0.02478338 -0.025445213 -0.018564391 -0.030340535 -389.75439 0 1039200 -389.75439 -389.75439 2.5417783e-06 4.807648e-05 -7.7713429e-05 3.7262283e-05 -389.75439 0 1039300 -389.75439 -389.75439 4.3160474e-05 4.2261982e-05 4.7084261e-05 4.013518e-05 -389.75439 0 1039400 -389.75439 -389.75439 8.4745922e-08 1.7123106e-07 -1.9368074e-08 1.0237478e-07 -389.75439 0 1039407 -389.75439 -389.75439 2.9925184e-08 4.4453091e-08 2.5175496e-09 4.2804911e-08 -389.75439 0 Loop time of 0.844713 on 1 procs for 951 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 = -389.753955601 -389.754388139 -389.754388139 Force two-norm initial, final = 0.391631 7.78624e-11 Force max component initial, final = 0.241116 5.36303e-11 Final line search alpha, max atom move = 1 5.36303e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70216 | 0.70216 | 0.70216 | 0.0 | 83.12 Neigh | 0.030126 | 0.030126 | 0.030126 | 0.0 | 3.57 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 3.10 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.13 Other | | 0.0849 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1039407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039407 -389.75521 -389.75521 -37.780369 179.08112 -173.45155 -118.97068 -389.75521 0 1039500 -389.75529 -389.75529 -1.5557764 1.1636656 -2.7344204 -3.0965744 -389.75529 0 1039600 -389.7553 -389.7553 0.89850247 1.0317862 1.5294358 0.13428543 -389.7553 0 1039700 -389.7553 -389.7553 -0.10865125 -0.47673323 -0.27233388 0.42311336 -389.7553 0 1039800 -389.7553 -389.7553 -0.0016820318 -0.00081434735 -0.0014925757 -0.0027391724 -389.7553 0 1039900 -389.7553 -389.7553 9.4752154e-05 0.00013971675 8.6383279e-05 5.8156433e-05 -389.7553 0 1040000 -389.7553 -389.7553 5.899097e-06 1.0980354e-05 -2.7675258e-06 9.484463e-06 -389.7553 0 1040100 -389.7553 -389.7553 -9.6813367e-08 -1.6923528e-07 -5.3859093e-08 -6.7345731e-08 -389.7553 0 1040128 -389.7553 -389.7553 -6.1413954e-09 7.9607886e-09 -1.7577536e-08 -8.8074386e-09 -389.7553 0 Loop time of 0.639133 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.755214543 -389.755297751 -389.755297751 Force two-norm initial, final = 0.333596 6.89018e-11 Force max component initial, final = 0.216086 2.12111e-11 Final line search alpha, max atom move = 1 2.12111e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5401 | 0.5401 | 0.5401 | 0.0 | 84.50 Neigh | 0.012201 | 0.012201 | 0.012201 | 0.0 | 1.91 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 3.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.14 Other | | 0.06625 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040128 -389.72944 -389.72944 7.996023 148.5613 -153.56674 28.993506 -389.72944 0 1040200 -389.7298 -389.7298 -1.0441483 -0.9593164 -1.8636791 -0.30944947 -389.7298 0 1040300 -389.7298 -389.7298 0.0016174082 0.088754203 -0.037526136 -0.046375843 -389.7298 0 1040400 -389.7298 -389.7298 0.031927598 0.04751559 0.018286953 0.029980252 -389.7298 0 1040500 -389.7298 -389.7298 0.00016539345 -0.0046067125 0.0051979499 -9.505704e-05 -389.7298 0 1040600 -389.7298 -389.7298 2.2122941e-06 -2.2813461e-06 7.1460307e-06 1.7721977e-06 -389.7298 0 1040608 -389.7298 -389.7298 6.4797368e-06 6.0711082e-06 6.6288529e-06 6.7392494e-06 -389.7298 0 Loop time of 0.431776 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.729441373 -389.729804793 -389.729804793 Force two-norm initial, final = 0.274235 1.78833e-08 Force max component initial, final = 0.185288 8.13136e-09 Final line search alpha, max atom move = 1 8.13136e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36635 | 0.36635 | 0.36635 | 0.0 | 84.85 Neigh | 0.0066044 | 0.0066044 | 0.0066044 | 0.0 | 1.53 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 3.07 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.14 Other | | 0.04482 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1040608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040608 -389.67449 -389.67449 87.330637 115.47139 -112.95152 259.47205 -389.67449 0 1040700 -389.67641 -389.67641 -2.7310415 -2.8932915 2.4533928 -7.7532259 -389.67641 0 1040800 -389.67642 -389.67642 1.051954 0.27929641 0.46306751 2.413498 -389.67642 0 1040900 -389.67642 -389.67642 -0.16949339 0.55257775 -0.82040481 -0.24065311 -389.67642 0 1041000 -389.67642 -389.67642 0.078919442 0.29923481 -0.17879632 0.11631983 -389.67642 0 1041100 -389.67642 -389.67642 -0.00034079739 -0.0038369214 0.0034849833 -0.0006704541 -389.67642 0 1041200 -389.67642 -389.67642 0.0050518658 0.0068204461 0.0044006846 0.0039344667 -389.67642 0 1041293 -389.67642 -389.67642 -2.9012099e-05 -1.8402116e-05 -4.2882725e-05 -2.5751457e-05 -389.67642 0 Loop time of 0.632328 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 = -389.674487863 -389.676423738 -389.676423738 Force two-norm initial, final = 0.414232 1.07247e-07 Force max component initial, final = 0.313081 5.17542e-08 Final line search alpha, max atom move = 1 5.17542e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52083 | 0.52083 | 0.52083 | 0.0 | 82.37 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 4.01 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 3.23 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.13 Other | | 0.06479 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1041293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041293 -389.59501 -389.59501 188.78071 88.636785 -60.170549 537.87591 -389.59501 0 1041300 -389.59851 -389.59851 -19.904518 -97.735081 -19.45547 57.476995 -389.59851 0 1041400 -389.59981 -389.59981 -1.955088 -36.712337 27.972022 2.8750516 -389.59981 0 1041500 -389.59982 -389.59982 -0.34157262 -0.55174845 -0.6133076 0.1403382 -389.59982 0 1041600 -389.59982 -389.59982 0.21115069 0.90961643 0.1830908 -0.45925517 -389.59982 0 1041700 -389.59982 -389.59982 -0.31174753 -0.1522688 -0.40657612 -0.37639766 -389.59982 0 1041800 -389.59982 -389.59982 0.067543138 -0.04132248 0.031100697 0.2128512 -389.59982 0 1041900 -389.59982 -389.59982 -0.023728011 0.0080491193 0.042834185 -0.12206734 -389.59982 0 1042000 -389.59982 -389.59982 0.46535732 -0.098500281 1.1937415 0.30083075 -389.59982 0 1042100 -389.59982 -389.59982 -0.010431437 -0.008288387 -0.015728488 -0.0072774352 -389.59982 0 1042200 -389.59982 -389.59982 -0.0031284903 -0.0012341398 -0.0040697001 -0.004081631 -389.59982 0 1042300 -389.59982 -389.59982 -0.00070782337 -0.00221446 6.5760122e-05 2.5229734e-05 -389.59982 0 1042400 -389.59982 -389.59982 1.5232772e-05 1.0106694e-05 2.091107e-05 1.4680552e-05 -389.59982 0 1042486 -389.59982 -389.59982 -5.4098849e-08 1.7967345e-08 -6.1468745e-08 -1.1879515e-07 -389.59982 0 Loop time of 1.05076 on 1 procs for 1193 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595007206 -389.599816742 -389.599816742 Force two-norm initial, final = 0.720791 1.67381e-10 Force max component initial, final = 0.649117 1.43362e-10 Final line search alpha, max atom move = 1 1.43362e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87518 | 0.87518 | 0.87518 | 0.0 | 83.29 Neigh | 0.033473 | 0.033473 | 0.033473 | 0.0 | 3.19 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 3.17 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.13 Other | | 0.1071 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1042486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042486 -389.50186 -389.50186 280.4115 62.274616 -17.387634 796.34752 -389.50186 0 1042500 -389.50852 -389.50852 -165.36508 -205.81501 -48.921227 -241.35899 -389.50852 0 1042600 -389.50982 -389.50982 -5.8081226 -28.427315 13.834417 -2.83147 -389.50982 0 1042700 -389.50984 -389.50984 0.64870528 0.76592296 -0.32088106 1.5010739 -389.50984 0 1042800 -389.50984 -389.50984 0.57005707 0.98126838 -0.10099146 0.8298943 -389.50984 0 1042900 -389.50984 -389.50984 0.0069624942 0.0032427225 0.004032235 0.013612525 -389.50984 0 1042904 -389.50984 -389.50984 -0.0053488524 -0.0046367327 0.03360891 -0.045018735 -389.50984 0 Loop time of 0.40255 on 1 procs for 418 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501858735 -389.50984308 -389.50984308 Force two-norm initial, final = 1.02781 6.83694e-05 Force max component initial, final = 0.961374 5.43474e-05 Final line search alpha, max atom move = 1 5.43474e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30811 | 0.30811 | 0.30811 | 0.0 | 76.54 Neigh | 0.042917 | 0.042917 | 0.042917 | 0.0 | 10.66 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 3.41 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.03721 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 110 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 : 1042904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042904 -389.40703 -389.40703 319.73073 17.131965 -1.4887647 943.549 -389.40703 0 1043000 -389.41664 -389.41664 24.390823 30.833757 2.1783756 40.160337 -389.41664 0 1043100 -389.41671 -389.41671 -11.370301 -17.574236 0.54546596 -17.082134 -389.41671 0 1043200 -389.41673 -389.41673 -3.8643714 4.0114969 -8.4040682 -7.2005428 -389.41673 0 1043300 -389.41674 -389.41674 2.5220073 -7.3034537 2.0815714 12.787904 -389.41674 0 1043400 -389.41674 -389.41674 0.13240164 0.31321172 -0.20384782 0.28784102 -389.41674 0 1043500 -389.41674 -389.41674 0.073798009 0.33278573 0.06773191 -0.17912361 -389.41674 0 1043600 -389.41674 -389.41674 0.060350812 0.093872786 0.15892114 -0.071741494 -389.41674 0 1043700 -389.41674 -389.41674 -0.00018293386 0.0009714424 0.00026806879 -0.0017883128 -389.41674 0 1043800 -389.41674 -389.41674 -3.7418648e-06 -1.5330353e-06 -3.3831451e-06 -6.309414e-06 -389.41674 0 1043894 -389.41674 -389.41674 -3.2030152e-09 2.4667956e-10 -3.9729799e-09 -5.8827452e-09 -389.41674 0 Loop time of 0.984048 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407032314 -389.416739278 -389.416739278 Force two-norm initial, final = 1.20247 2.90876e-11 Force max component initial, final = 1.13965 7.10529e-12 Final line search alpha, max atom move = 1 7.10529e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 77.22 Neigh | 0.096485 | 0.096485 | 0.096485 | 0.0 | 9.80 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 3.37 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.12 Other | | 0.0932 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043894 -389.31771 -389.31771 317.95702 -21.445545 8.4759374 966.84065 -389.31771 0 1043900 -389.32399 -389.32399 -13.832386 -7.4344084 5.7766869 -39.839437 -389.32399 0 1044000 -389.32721 -389.32721 -4.9710079 -6.4448852 5.4166492 -13.884788 -389.32721 0 1044100 -389.32724 -389.32724 -0.16482014 -0.019905243 -0.13916281 -0.33539237 -389.32724 0 1044200 -389.32724 -389.32724 -0.84567431 -0.1067593 -1.4413629 -0.98890069 -389.32724 0 1044300 -389.32724 -389.32724 0.014647137 -0.15208749 0.25338006 -0.057351162 -389.32724 0 1044337 -389.32724 -389.32724 0.00069640711 -0.0038813606 0.002813746 0.003156836 -389.32724 0 Loop time of 0.419006 on 1 procs for 443 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 = -389.317712976 -389.327241929 -389.327241929 Force two-norm initial, final = 1.2282 2.24535e-05 Force max component initial, final = 1.16846 5.01882e-06 Final line search alpha, max atom move = 1 5.01882e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32266 | 0.32266 | 0.32266 | 0.0 | 77.01 Neigh | 0.042836 | 0.042836 | 0.042836 | 0.0 | 10.22 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.38 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.03873 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044337 -389.23664 -389.23664 294.92315 -42.757759 22.606682 904.92053 -389.23664 0 1044400 -389.24458 -389.24458 52.236289 -33.647098 56.816998 133.53897 -389.24458 0 1044500 -389.24485 -389.24485 0.15639612 -0.10459162 0.62860103 -0.054821053 -389.24485 0 1044600 -389.24485 -389.24485 0.46891977 0.10806699 0.7382354 0.56045691 -389.24485 0 1044700 -389.24485 -389.24485 1.1369336 0.82864811 0.98404046 1.5981123 -389.24485 0 1044800 -389.24485 -389.24485 0.057635285 0.06803154 0.048164723 0.056709592 -389.24485 0 1044900 -389.24485 -389.24485 0.034229908 -0.013416601 0.046226173 0.069880153 -389.24485 0 1045000 -389.24485 -389.24485 0.049717396 0.061993185 0.035922037 0.051236966 -389.24485 0 1045100 -389.24485 -389.24485 0.015485742 0.0095813307 -0.017364292 0.054240186 -389.24485 0 1045200 -389.24485 -389.24485 -0.00014929003 -0.00013900949 -0.00016215514 -0.00014670545 -389.24485 0 1045300 -389.24485 -389.24485 9.1241704e-07 2.4301679e-06 5.6588289e-07 -2.5879966e-07 -389.24485 0 1045370 -389.24485 -389.24485 -3.5130314e-09 6.0642718e-09 -1.2423099e-08 -4.1802673e-09 -389.24485 0 Loop time of 0.95114 on 1 procs for 1033 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236641463 -389.244850607 -389.244850607 Force two-norm initial, final = 1.15086 1.59625e-10 Force max component initial, final = 1.09425 4.07867e-11 Final line search alpha, max atom move = 1 4.07867e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78773 | 0.78773 | 0.78773 | 0.0 | 82.82 Neigh | 0.036884 | 0.036884 | 0.036884 | 0.0 | 3.88 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 3.13 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.13 Other | | 0.09537 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1045370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045370 -389.26197 -389.26197 -24.573188 -20.200544 73.371775 -126.89079 -389.26197 0 1045400 -389.26218 -389.26218 -3.6205346 -10.451861 6.8159408 -7.2256836 -389.26218 0 1045500 -389.2622 -389.2622 0.33498123 0.5076222 0.15480544 0.34251606 -389.2622 0 1045600 -389.2622 -389.2622 0.034758383 0.032586992 0.019462083 0.052226076 -389.2622 0 1045700 -389.2622 -389.2622 -0.0044482681 -0.0026802216 -0.0101718 -0.00049278297 -389.2622 0 1045800 -389.2622 -389.2622 -1.4301608e-06 1.2803281e-05 6.8881042e-05 -8.5974805e-05 -389.2622 0 1045887 -389.2622 -389.2622 7.5608286e-09 1.0124504e-08 9.2105109e-09 3.347471e-09 -389.2622 0 Loop time of 0.475992 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26197367 -389.262196132 -389.262196132 Force two-norm initial, final = 0.187537 4.19977e-11 Force max component initial, final = 0.153519 1.22486e-11 Final line search alpha, max atom move = 1 1.22486e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40112 | 0.40112 | 0.40112 | 0.0 | 84.27 Neigh | 0.010991 | 0.010991 | 0.010991 | 0.0 | 2.31 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.04 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.14 Other | | 0.04866 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045887 -389.18179 -389.18179 266.99369 -44.559288 29.956023 815.58435 -389.18179 0 1045900 -389.18708 -389.18708 -359.06327 -451.10344 -359.9266 -266.15977 -389.18708 0 1046000 -389.18831 -389.18831 -5.3227577 -3.814523 -6.5416689 -5.6120811 -389.18831 0 1046100 -389.18833 -389.18833 0.3383641 -2.2487864 2.616632 0.6472468 -389.18833 0 1046200 -389.18833 -389.18833 -0.50943868 1.9028285 -1.2277824 -2.2033621 -389.18833 0 1046300 -389.18833 -389.18833 -0.33646759 0.14757373 -0.092701476 -1.064275 -389.18833 0 1046400 -389.18833 -389.18833 -0.0095604952 -0.0087680816 -0.012574217 -0.0073391873 -389.18833 0 1046500 -389.18833 -389.18833 -2.0880768e-05 -5.0855114e-05 1.712385e-05 -2.891104e-05 -389.18833 0 1046600 -389.18833 -389.18833 -3.3098525e-07 4.2007287e-06 8.5554005e-06 -1.3749085e-05 -389.18833 0 1046606 -389.18833 -389.18833 -1.403492e-05 5.8676878e-05 7.4845099e-05 -0.00017562674 -389.18833 0 Loop time of 0.667333 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 = -389.18179155 -389.188327384 -389.188327384 Force two-norm initial, final = 1.03712 2.4207e-07 Force max component initial, final = 0.98667 2.12466e-07 Final line search alpha, max atom move = 1 2.12466e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.552 | 0.552 | 0.552 | 0.0 | 82.72 Neigh | 0.026217 | 0.026217 | 0.026217 | 0.0 | 3.93 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 3.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.06718 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1046606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046606 -389.11713 -389.11713 191.9079 -102.6791 -3.6677658 682.07058 -389.11713 0 1046700 -389.12178 -389.12178 0.21595868 -0.066679042 -0.23071852 0.94527361 -389.12178 0 1046800 -389.12178 -389.12178 -1.1495377 -1.6783378 -1.4426824 -0.327593 -389.12178 0 1046900 -389.12178 -389.12178 0.12049016 0.080896541 0.19634187 0.084232057 -389.12178 0 1047000 -389.12178 -389.12178 0.042891524 -0.24923168 0.087686659 0.29021959 -389.12178 0 1047100 -389.12178 -389.12178 -0.00065734744 -0.0017994794 0.0062763492 -0.0064489121 -389.12178 0 1047200 -389.12178 -389.12178 -5.4867026e-05 -0.00058666102 -0.0001406454 0.00056270534 -389.12178 0 1047300 -389.12178 -389.12178 -1.8727617e-07 -1.2061936e-06 1.8926429e-06 -1.2482778e-06 -389.12178 0 1047335 -389.12178 -389.12178 -1.67558e-07 -6.6358971e-07 2.7997971e-07 -1.1906401e-07 -389.12178 0 Loop time of 0.671096 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117128446 -389.121784703 -389.121784703 Force two-norm initial, final = 0.875989 9.01998e-10 Force max component initial, final = 0.825524 8.0349e-10 Final line search alpha, max atom move = 1 8.0349e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55251 | 0.55251 | 0.55251 | 0.0 | 82.33 Neigh | 0.030075 | 0.030075 | 0.030075 | 0.0 | 4.48 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 3.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.13 Other | | 0.06642 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1047335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047335 -389.0587 -389.0587 147.84569 -104.21282 -22.770134 570.52001 -389.0587 0 1047400 -389.06198 -389.06198 22.735039 41.856894 4.0548447 22.293379 -389.06198 0 1047500 -389.06204 -389.06204 -0.71434605 -1.1601256 -0.07977734 -0.90313521 -389.06204 0 1047600 -389.06204 -389.06204 -0.080892186 -0.091035404 -0.10067129 -0.050969862 -389.06204 0 1047700 -389.06204 -389.06204 -0.001927774 0.012518778 -0.021590461 0.0032883607 -389.06204 0 1047800 -389.06204 -389.06204 5.8296563e-05 0.0005493617 -0.0006136736 0.00023920159 -389.06204 0 1047859 -389.06204 -389.06204 -1.6575068e-05 -1.989098e-05 -1.5149748e-05 -1.4684474e-05 -389.06204 0 Loop time of 0.475867 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 = -389.058703901 -389.062044238 -389.062044238 Force two-norm initial, final = 0.737388 3.5147e-08 Force max component initial, final = 0.690752 2.40911e-08 Final line search alpha, max atom move = 1 2.40911e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38077 | 0.38077 | 0.38077 | 0.0 | 80.02 Neigh | 0.032222 | 0.032222 | 0.032222 | 0.0 | 6.77 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 3.28 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.12 Other | | 0.04657 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1047859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047859 -389.00863 -389.00863 137.7023 -41.784888 -25.284027 480.17583 -389.00863 0 1047900 -389.01094 -389.01094 2.9247359 2.6489887 -0.85104007 6.976259 -389.01094 0 1048000 -389.01106 -389.01106 -0.056668706 1.2644454 -1.3730472 -0.061404243 -389.01106 0 1048100 -389.01106 -389.01106 1.3486829 2.3478506 1.4371286 0.26106951 -389.01106 0 1048200 -389.01106 -389.01106 -0.15573515 0.47799786 0.26237753 -1.2075808 -389.01106 0 1048300 -389.01106 -389.01106 0.030775671 0.0079820314 0.052487976 0.031857007 -389.01106 0 1048400 -389.01106 -389.01106 0.0004995629 0.0063955901 -0.00040338636 -0.004493515 -389.01106 0 1048500 -389.01106 -389.01106 0.00012840135 0.00016211792 -0.00014137615 0.00036446229 -389.01106 0 1048600 -389.01106 -389.01106 -3.3066334e-06 -3.4954132e-06 -3.3836177e-06 -3.0408693e-06 -389.01106 0 1048700 -389.01106 -389.01106 -2.3991828e-07 -3.1437764e-07 -2.3848972e-07 -1.6688749e-07 -389.01106 0 1048742 -389.01106 -389.01106 4.9884916e-09 9.5247323e-09 5.8933369e-09 -4.525945e-10 -389.01106 0 Loop time of 0.778257 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008632476 -389.01105846 -389.01105846 Force two-norm initial, final = 0.613746 1.60618e-11 Force max component initial, final = 0.581538 1.15386e-11 Final line search alpha, max atom move = 1 1.15386e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6395 | 0.6395 | 0.6395 | 0.0 | 82.17 Neigh | 0.034445 | 0.034445 | 0.034445 | 0.0 | 4.43 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 3.23 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.12 Other | | 0.07804 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1048742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048742 -388.97012 -388.97012 133.63679 35.357758 -26.04882 391.60143 -388.97012 0 1048800 -388.97174 -388.97174 -0.75311525 -3.4994253 -14.669966 15.910045 -388.97174 0 1048900 -388.97178 -388.97178 -3.0888919 -7.276546 -2.0918067 0.10167694 -388.97178 0 1049000 -388.97178 -388.97178 0.13094494 0.41333727 0.26015295 -0.28065541 -388.97178 0 1049100 -388.97178 -388.97178 -0.0051579722 0.0061538195 0.0081038195 -0.029731556 -388.97178 0 1049200 -388.97178 -388.97178 -4.2950314e-05 0.0001095327 0.0003304223 -0.00056880595 -388.97178 0 1049300 -388.97178 -388.97178 -3.0210622e-06 -7.2005e-06 -8.0570675e-06 6.1943808e-06 -388.97178 0 1049400 -388.97178 -388.97178 1.4114344e-07 1.368786e-07 1.2489625e-07 1.6165546e-07 -388.97178 0 1049441 -388.97178 -388.97178 1.4398842e-09 -8.408906e-09 1.0704688e-08 2.0238703e-09 -388.97178 0 Loop time of 0.649263 on 1 procs for 699 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 = -388.970122636 -388.971783355 -388.971783355 Force two-norm initial, final = 0.500541 2.51681e-11 Force max component initial, final = 0.474398 1.29717e-11 Final line search alpha, max atom move = 1 1.29717e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 80.97 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 5.83 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.13 Other | | 0.06394 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 86 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 : 1049441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049441 -388.94519 -388.94519 118.22279 88.759688 -28.368254 294.27694 -388.94519 0 1049500 -388.94609 -388.94609 13.744433 6.7367056 -8.9652618 43.461854 -388.94609 0 1049600 -388.94616 -388.94616 -0.69898845 0.55606527 -1.8446925 -0.80833807 -388.94616 0 1049700 -388.94616 -388.94616 -0.093081553 -0.75853864 0.017545728 0.46174825 -388.94616 0 1049800 -388.94616 -388.94616 0.28339997 0.13061087 0.40880534 0.31078371 -388.94616 0 1049900 -388.94616 -388.94616 -0.0085972139 -0.077774941 0.053094957 -0.0011116579 -388.94616 0 1050000 -388.94616 -388.94616 0.0012636834 -0.0084826681 0.0063584511 0.0059152671 -388.94616 0 1050100 -388.94616 -388.94616 4.8938359e-05 -1.2442391e-05 -0.00071977757 0.00087903504 -388.94616 0 1050200 -388.94616 -388.94616 -1.1281131e-06 1.7545084e-05 1.4259102e-05 -3.5188526e-05 -388.94616 0 1050252 -388.94616 -388.94616 2.5141877e-08 4.4218183e-08 2.4954123e-08 6.2533241e-09 -388.94616 0 Loop time of 0.768678 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945193158 -388.946156885 -388.946156885 Force two-norm initial, final = 0.390146 9.74934e-11 Force max component initial, final = 0.356592 5.35907e-11 Final line search alpha, max atom move = 1 5.35907e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62492 | 0.62492 | 0.62492 | 0.0 | 81.30 Neigh | 0.041578 | 0.041578 | 0.041578 | 0.0 | 5.41 Comm | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.19 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.13 Other | | 0.07653 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1050252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050252 -388.93288 -388.93288 84.288277 91.865267 -24.573816 185.57338 -388.93288 0 1050300 -388.93325 -388.93325 20.69523 32.808601 25.659963 3.6171273 -388.93325 0 1050400 -388.93326 -388.93326 -0.14851507 -0.032729459 -0.31968526 -0.093130492 -388.93326 0 1050500 -388.93326 -388.93326 0.35626381 0.41400343 0.28177686 0.37301114 -388.93326 0 1050600 -388.93326 -388.93326 0.018818476 -0.028836241 -0.025148923 0.11044059 -388.93326 0 1050700 -388.93326 -388.93326 -0.084248098 -0.096587909 -0.07135232 -0.084804063 -388.93326 0 1050800 -388.93326 -388.93326 -0.00020889413 -0.0011843634 0.0014562024 -0.00089852133 -388.93326 0 1050900 -388.93326 -388.93326 -1.0925701e-06 3.8133963e-08 6.2454843e-06 -9.5613286e-06 -388.93326 0 1051000 -388.93326 -388.93326 7.6345948e-09 -2.9002395e-08 -1.1264553e-07 1.6455171e-07 -388.93326 0 1051070 -388.93326 -388.93326 -7.0837093e-09 -5.196868e-09 -1.1078383e-08 -4.9758771e-09 -388.93326 0 Loop time of 0.743389 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932878092 -388.933263776 -388.933263776 Force two-norm initial, final = 0.261672 2.08049e-11 Force max component initial, final = 0.224923 1.34299e-11 Final line search alpha, max atom move = 1 1.34299e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62584 | 0.62584 | 0.62584 | 0.0 | 84.19 Neigh | 0.016947 | 0.016947 | 0.016947 | 0.0 | 2.28 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 3.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.14 Other | | 0.0763 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1051070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051070 -388.92956 -388.92956 30.868935 38.516775 -14.751692 68.841723 -388.92956 0 1051100 -388.9296 -388.9296 1.6745504 -1.0266847 2.1007495 3.9495865 -388.9296 0 1051200 -388.9296 -388.9296 -0.33027015 -0.37507423 -0.59434452 -0.021391711 -388.9296 0 1051300 -388.9296 -388.9296 -0.095097161 -0.18350854 0.25474028 -0.35652322 -388.9296 0 1051400 -388.9296 -388.9296 0.014549919 -0.0052721662 0.020171194 0.028750728 -388.9296 0 1051461 -388.9296 -388.9296 -0.00010938411 -0.00038098594 -0.00052589689 0.0005787305 -388.9296 0 Loop time of 0.351157 on 1 procs for 391 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929556454 -388.92960471 -388.92960471 Force two-norm initial, final = 0.0998656 3.42848e-06 Force max component initial, final = 0.0834525 7.2901e-07 Final line search alpha, max atom move = 1 7.2901e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29781 | 0.29781 | 0.29781 | 0.0 | 84.81 Neigh | 0.0064123 | 0.0064123 | 0.0064123 | 0.0 | 1.83 Comm | 0.010655 | 0.010655 | 0.010655 | 0.0 | 3.03 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.13 Other | | 0.03576 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1051461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051461 -388.93307 -388.93307 -22.600814 -18.903574 -3.3275195 -45.571347 -388.93307 0 1051500 -388.9331 -388.9331 0.88712738 3.3434211 -4.5820587 3.9000198 -388.9331 0 1051600 -388.93311 -388.93311 0.45111055 1.4082273 -0.36463401 0.30973838 -388.93311 0 1051700 -388.93311 -388.93311 0.1006309 0.024048461 0.36220129 -0.084357066 -388.93311 0 1051800 -388.93311 -388.93311 0.019215023 -0.003677668 0.06533871 -0.0040159726 -388.93311 0 1051812 -388.93311 -388.93311 0.019006274 0.035145184 0.0011343784 0.020739261 -388.93311 0 Loop time of 0.314962 on 1 procs for 351 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.933072794 -388.933106059 -388.933106059 Force two-norm initial, final = 0.0634491 5.37904e-05 Force max component initial, final = 0.0552466 4.26053e-05 Final line search alpha, max atom move = 1 4.26053e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26603 | 0.26603 | 0.26603 | 0.0 | 84.47 Neigh | 0.0066657 | 0.0066657 | 0.0066657 | 0.0 | 2.12 Comm | 0.009629 | 0.009629 | 0.009629 | 0.0 | 3.06 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.13 Other | | 0.03214 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1051812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051812 -388.9456 -388.9456 -77.019313 -67.492642 2.7474913 -166.31279 -388.9456 0 1051900 -388.94595 -388.94595 -2.9085122 -1.4800253 -1.6418758 -5.6036355 -388.94595 0 1052000 -388.94596 -388.94596 0.36193169 -0.60721024 0.15381129 1.539194 -388.94596 0 1052100 -388.94596 -388.94596 0.10299511 0.064698859 0.233789 0.010497468 -388.94596 0 1052200 -388.94596 -388.94596 0.0007372344 -0.036540642 0.028567194 0.010185152 -388.94596 0 1052300 -388.94596 -388.94596 -0.00028518051 0.00027471338 -0.00040025021 -0.00073000471 -388.94596 0 1052360 -388.94596 -388.94596 -1.706269e-05 -4.6730786e-06 -5.1132861e-05 4.6178698e-06 -388.94596 0 Loop time of 0.496291 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 = -388.945597824 -388.945957162 -388.945957162 Force two-norm initial, final = 0.226875 7.30047e-08 Force max component initial, final = 0.201613 6.19756e-08 Final line search alpha, max atom move = 1 6.19756e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 83.06 Neigh | 0.017901 | 0.017901 | 0.017901 | 0.0 | 3.61 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 3.15 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.04982 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1052360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052360 -388.97084 -388.97084 -118.11072 -71.379705 1.5461587 -284.49861 -388.97084 0 1052400 -388.97172 -388.97172 -6.252827 42.71772 -37.945707 -23.530494 -388.97172 0 1052500 -388.97182 -388.97182 0.5875494 1.2881324 0.17603942 0.29847636 -388.97182 0 1052600 -388.97182 -388.97182 -0.55618571 -0.43942144 -0.55939677 -0.6697389 -388.97182 0 1052700 -388.97182 -388.97182 -0.011269572 0.0013421914 -0.0080487961 -0.027102111 -388.97182 0 1052746 -388.97182 -388.97182 -0.0001692037 0.0009137951 0.0010384773 -0.0024598835 -388.97182 0 Loop time of 0.354044 on 1 procs for 386 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.970836112 -388.971817698 -388.971817698 Force two-norm initial, final = 0.370769 3.52185e-06 Force max component initial, final = 0.344829 2.98139e-06 Final line search alpha, max atom move = 1 2.98139e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27805 | 0.27805 | 0.27805 | 0.0 | 78.53 Neigh | 0.029997 | 0.029997 | 0.029997 | 0.0 | 8.47 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.13 Other | | 0.03366 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1052746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052746 -389.00995 -389.00995 -135.36523 -24.723149 -4.6488811 -376.72366 -389.00995 0 1052800 -389.01153 -389.01153 -9.1079845 -27.723864 6.6139804 -6.2140702 -389.01153 0 1052900 -389.01162 -389.01162 -2.4361755 -7.2365563 3.3634997 -3.4354699 -389.01162 0 1053000 -389.01163 -389.01163 -0.45246735 1.4952247 -1.3101329 -1.5424939 -389.01163 0 1053100 -389.01163 -389.01163 0.44543415 0.3705058 0.70882421 0.25697245 -389.01163 0 1053200 -389.01163 -389.01163 0.0023936159 -0.0095720385 -0.0078712006 0.024624087 -389.01163 0 1053300 -389.01163 -389.01163 -0.00016549927 -0.0061233632 0.001078064 0.0045488014 -389.01163 0 1053400 -389.01163 -389.01163 -0.00091991271 -0.0011081667 -7.8323708e-05 -0.0015732477 -389.01163 0 1053463 -389.01163 -389.01163 -8.8868851e-09 -1.4008097e-07 -5.6895682e-06 5.8029885e-06 -389.01163 0 Loop time of 0.684833 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 = -389.009951255 -389.011632229 -389.011632229 Force two-norm initial, final = 0.478771 5.39718e-08 Force max component initial, final = 0.456498 1.21095e-08 Final line search alpha, max atom move = 1 1.21095e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54511 | 0.54511 | 0.54511 | 0.0 | 79.60 Neigh | 0.048102 | 0.048102 | 0.048102 | 0.0 | 7.02 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.29 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.13 Other | | 0.06809 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 110 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 : 1053463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053463 -389.06063 -389.06063 -127.93503 56.973629 -6.4244281 -434.35429 -389.06063 0 1053500 -389.06271 -389.06271 -25.545396 -76.378428 3.5614933 -3.8192546 -389.06271 0 1053600 -389.0629 -389.0629 8.4566784 10.009065 6.1929797 9.1679906 -389.0629 0 1053700 -389.06292 -389.06292 0.78056544 0.76336813 1.9371507 -0.35882248 -389.06292 0 1053800 -389.06292 -389.06292 0.72558755 -0.29415119 0.38396247 2.0869514 -389.06292 0 1053900 -389.06292 -389.06292 -0.50003135 -1.1392676 -0.45066786 0.089841381 -389.06292 0 1054000 -389.06292 -389.06292 -0.075349159 -0.18469185 -0.04123775 -0.00011788084 -389.06292 0 1054100 -389.06292 -389.06292 -0.025682096 -0.039951498 -0.0022297301 -0.034865061 -389.06292 0 1054200 -389.06292 -389.06292 -0.013405131 -0.0039569417 -0.0019995853 -0.034258866 -389.06292 0 1054300 -389.06292 -389.06292 -5.797875e-06 -5.6126439e-06 -4.92478e-06 -6.8562013e-06 -389.06292 0 1054400 -389.06292 -389.06292 1.3559669e-08 1.1948851e-08 3.4027872e-08 -5.2977161e-09 -389.06292 0 1054459 -389.06292 -389.06292 6.5533728e-09 1.2257908e-08 -3.3665486e-10 7.7388649e-09 -389.06292 0 Loop time of 0.963201 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060626257 -389.062919867 -389.062919867 Force two-norm initial, final = 0.557535 1.80254e-11 Force max component initial, final = 0.526182 1.48447e-11 Final line search alpha, max atom move = 1 1.48447e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76115 | 0.76115 | 0.76115 | 0.0 | 79.02 Neigh | 0.076285 | 0.076285 | 0.076285 | 0.0 | 7.92 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 3.28 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.13 Other | | 0.09276 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 166 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 : 1054459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054459 -389.11884 -389.11884 -122.13914 126.0783 -5.1371487 -487.35858 -389.11884 0 1054500 -389.12167 -389.12167 -21.680559 0.15187481 -41.349039 -23.844514 -389.12167 0 1054600 -389.12181 -389.12181 0.1596778 -5.798192 3.9364125 2.3408128 -389.12181 0 1054700 -389.12181 -389.12181 -0.80944792 -1.2652368 -1.4110125 0.24790553 -389.12181 0 1054800 -389.12181 -389.12181 -0.039055719 -0.041684125 -0.14644137 0.070958337 -389.12181 0 1054900 -389.12181 -389.12181 0.0009761963 0.0044352248 -0.0010111723 -0.00049546356 -389.12181 0 1055000 -389.12181 -389.12181 1.5525656e-05 0.00013738829 -0.00013103959 4.0228272e-05 -389.12181 0 1055100 -389.12181 -389.12181 1.1147953e-05 -5.5037483e-07 1.2953289e-05 2.1040945e-05 -389.12181 0 1055200 -389.12181 -389.12181 4.4771857e-08 5.1688037e-08 4.947213e-08 3.3155405e-08 -389.12181 0 1055251 -389.12181 -389.12181 1.3702649e-09 6.3222368e-09 1.5576761e-09 -3.7691183e-09 -389.12181 0 Loop time of 0.711494 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11884073 -389.121814889 -389.121814889 Force two-norm initial, final = 0.641005 1.73172e-11 Force max component initial, final = 0.59023 7.65398e-12 Final line search alpha, max atom move = 1 7.65398e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58506 | 0.58506 | 0.58506 | 0.0 | 82.23 Neigh | 0.033105 | 0.033105 | 0.033105 | 0.0 | 4.65 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.17 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.13 Other | | 0.06975 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1055251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055251 -389.18171 -389.18171 -159.59051 123.98933 -14.734145 -588.02671 -389.18171 0 1055300 -389.18554 -389.18554 58.286253 180.95698 -51.821062 45.722844 -389.18554 0 1055400 -389.18588 -389.18588 -1.9741653 2.2091544 -5.4872212 -2.6444291 -389.18588 0 1055500 -389.18589 -389.18589 0.059276195 -1.3203628 1.2308337 0.2673577 -389.18589 0 1055600 -389.18589 -389.18589 -1.9541261 0.34758174 -2.4128771 -3.7970829 -389.18589 0 1055700 -389.18589 -389.18589 -0.0015492524 -0.004541473 -0.0019577598 0.0018514755 -389.18589 0 1055800 -389.18589 -389.18589 4.6588302e-05 0.00013100796 -0.0033889514 0.0033977084 -389.18589 0 1055873 -389.18589 -389.18589 6.4589356e-05 4.3778004e-05 0.00015223452 -2.2444543e-06 -389.18589 0 Loop time of 0.587466 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181708959 -389.185892438 -389.185892438 Force two-norm initial, final = 0.763251 1.97867e-07 Force max component initial, final = 0.711953 1.84265e-07 Final line search alpha, max atom move = 1 1.84265e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46489 | 0.46489 | 0.46489 | 0.0 | 79.14 Neigh | 0.047104 | 0.047104 | 0.047104 | 0.0 | 8.02 Comm | 0.018975 | 0.018975 | 0.018975 | 0.0 | 3.23 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.12 Other | | 0.05542 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1055873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055873 -389.25033 -389.25033 -255.79796 42.523041 -39.636432 -770.28047 -389.25033 0 1055900 -389.256 -389.256 11.320903 25.194496 -0.71914304 9.4873559 -389.256 0 1056000 -389.25683 -389.25683 2.7331568 1.5520928 -0.7070489 7.3544265 -389.25683 0 1056100 -389.25686 -389.25686 1.5380428 2.1776579 -0.2411243 2.6775947 -389.25686 0 1056200 -389.25686 -389.25686 1.9355693 3.8985402 1.322673 0.5854948 -389.25686 0 1056300 -389.25686 -389.25686 -0.38394435 -1.0610272 0.26439833 -0.35520419 -389.25686 0 1056400 -389.25686 -389.25686 -0.1112807 0.08989253 -0.18229204 -0.24144258 -389.25686 0 1056500 -389.25686 -389.25686 -0.18369158 -0.50254531 0.39539769 -0.44392712 -389.25686 0 1056600 -389.25686 -389.25686 -0.14767257 -0.15469723 -0.16170653 -0.12661395 -389.25686 0 1056700 -389.25686 -389.25686 0.00040220855 0.007787353 -0.0055871036 -0.00099362372 -389.25686 0 1056800 -389.25686 -389.25686 6.7673921e-06 8.2304262e-06 3.0809888e-06 8.9907614e-06 -389.25686 0 1056900 -389.25686 -389.25686 -3.4957517e-09 -3.7211352e-09 -3.4892174e-09 -3.2769024e-09 -389.25686 0 1056945 -389.25686 -389.25686 5.8673305e-10 7.074289e-10 4.3471961e-10 6.1805062e-10 -389.25686 0 Loop time of 1.00885 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25032694 -389.256863813 -389.256863813 Force two-norm initial, final = 0.973492 2.51417e-12 Force max component initial, final = 0.932299 8.55725e-13 Final line search alpha, max atom move = 1 8.55725e-13 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82718 | 0.82718 | 0.82718 | 0.0 | 81.99 Neigh | 0.048924 | 0.048924 | 0.048924 | 0.0 | 4.85 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 3.13 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.03 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.13 Other | | 0.09962 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056945 -389.32964 -389.32964 -352.95548 -27.158134 -50.158658 -981.54965 -389.32964 0 1057000 -389.33877 -389.33877 -4.5816079 13.415161 -20.49262 -6.667365 -389.33877 0 1057100 -389.33933 -389.33933 0.14659429 1.9640547 -1.0143439 -0.50992791 -389.33933 0 1057200 -389.33934 -389.33934 -0.012773837 -0.10635188 -0.51141878 0.57944915 -389.33934 0 1057300 -389.33934 -389.33934 0.0040921789 -0.0021796551 -0.0017292512 0.016185443 -389.33934 0 1057400 -389.33934 -389.33934 0.00067901599 0.00027167721 -0.00010542371 0.0018707945 -389.33934 0 1057412 -389.33934 -389.33934 0.00052609671 -0.00015088063 0.0028109907 -0.0010818199 -389.33934 0 Loop time of 0.465482 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329636874 -389.339338154 -389.339338154 Force two-norm initial, final = 1.22996 4.65575e-06 Force max component initial, final = 1.18739 3.39832e-06 Final line search alpha, max atom move = 1 3.39832e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36928 | 0.36928 | 0.36928 | 0.0 | 79.33 Neigh | 0.035984 | 0.035984 | 0.035984 | 0.0 | 7.73 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 3.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04448 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1057412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057412 -389.42293 -389.42293 -392.99568 -35.471937 -32.701414 -1110.8137 -389.42293 0 1057500 -389.43437 -389.43437 -6.5713075 -8.0883848 -12.495957 0.87041993 -389.43437 0 1057600 -389.43456 -389.43456 -3.0110576 2.4846511 -14.821076 3.3032524 -389.43456 0 1057700 -389.43457 -389.43457 0.21706855 1.7494514 -0.42640782 -0.67183796 -389.43457 0 1057800 -389.43457 -389.43457 -0.011483896 0.054142413 -0.0039305993 -0.084663501 -389.43457 0 1057900 -389.43457 -389.43457 0.0042768909 0.0077524436 -0.0038837542 0.0089619833 -389.43457 0 1057939 -389.43457 -389.43457 0.0070451912 -0.0013050968 0.027358882 -0.0049182121 -389.43457 0 Loop time of 0.547752 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422929876 -389.434573275 -389.434573275 Force two-norm initial, final = 1.38696 3.39301e-05 Force max component initial, final = 1.34282 3.30504e-05 Final line search alpha, max atom move = 1 3.30504e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41363 | 0.41363 | 0.41363 | 0.0 | 75.51 Neigh | 0.065165 | 0.065165 | 0.065165 | 0.0 | 11.90 Comm | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.44 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.04939 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 146 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 : 1057939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057939 -389.5258 -389.5258 -396.49352 -52.391613 -16.300685 -1120.7883 -389.5258 0 1058000 -389.53668 -389.53668 -4.2773746 19.266933 -4.2558695 -27.843188 -389.53668 0 1058100 -389.53722 -389.53722 1.1782721 -9.7101255 3.9491653 9.2957766 -389.53722 0 1058200 -389.53724 -389.53724 0.55651997 1.2241748 0.22188105 0.22350408 -389.53724 0 1058300 -389.53724 -389.53724 0.55604732 0.72286175 0.19239546 0.75288474 -389.53724 0 1058400 -389.53724 -389.53724 -0.49737203 -0.65056525 -0.42599075 -0.41556008 -389.53724 0 1058500 -389.53724 -389.53724 -0.005421572 -0.0018055218 0.04568438 -0.060143574 -389.53724 0 1058570 -389.53724 -389.53724 -0.012074201 0.0013916324 -0.031406686 -0.0062075499 -389.53724 0 Loop time of 0.631224 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 = -389.525799842 -389.537240989 -389.537240989 Force two-norm initial, final = 1.40051 3.9001e-05 Force max component initial, final = 1.35387 3.79139e-05 Final line search alpha, max atom move = 1 3.79139e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48713 | 0.48713 | 0.48713 | 0.0 | 77.17 Neigh | 0.06413 | 0.06413 | 0.06413 | 0.0 | 10.16 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.05804 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 144 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 : 1058570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058570 -389.62833 -389.62833 -381.81864 -113.76324 -5.0851921 -1026.6075 -389.62833 0 1058600 -389.63696 -389.63696 43.548786 69.496043 72.408639 -11.258324 -389.63696 0 1058700 -389.63769 -389.63769 9.0475774 32.789718 23.309219 -28.956204 -389.63769 0 1058800 -389.63777 -389.63777 3.1073561 4.6488796 2.1115572 2.5616313 -389.63777 0 1058900 -389.63777 -389.63777 0.82217204 1.4822791 1.0874951 -0.10325805 -389.63777 0 1059000 -389.63777 -389.63777 0.10489309 -0.018039178 0.074299933 0.2584185 -389.63777 0 1059100 -389.63777 -389.63777 0.27931644 0.36787168 0.40962277 0.060454863 -389.63777 0 1059200 -389.63777 -389.63777 0.18215812 0.18995172 0.18168239 0.17484027 -389.63777 0 1059300 -389.63777 -389.63777 -0.0055717306 0.079448513 -0.11909186 0.022928152 -389.63777 0 1059400 -389.63777 -389.63777 0.012666294 0.015025691 0.015618112 0.0073550796 -389.63777 0 1059500 -389.63777 -389.63777 -0.00066201537 -0.00079167042 -0.00043962584 -0.00075474986 -389.63777 0 1059600 -389.63777 -389.63777 6.7449918e-05 -0.00035845079 0.00035022412 0.00021057642 -389.63777 0 1059700 -389.63777 -389.63777 -7.7766085e-07 -6.9987845e-07 -1.7927299e-06 1.5962577e-07 -389.63777 0 1059788 -389.63777 -389.63777 -1.3412206e-09 -2.0647247e-08 7.1980948e-09 9.425491e-09 -389.63777 0 Loop time of 1.17034 on 1 procs for 1218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628332758 -389.637770839 -389.637770839 Force two-norm initial, final = 1.29156 3.82941e-11 Force max component initial, final = 1.23924 2.49076e-11 Final line search alpha, max atom move = 1 2.49076e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92866 | 0.92866 | 0.92866 | 0.0 | 79.35 Neigh | 0.089302 | 0.089302 | 0.089302 | 0.0 | 7.63 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 3.27 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.12 Other | | 0.1124 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059788 -389.71775 -389.71775 -328.42776 -178.06494 31.037974 -838.2563 -389.71775 0 1059800 -389.72261 -389.72261 -20.169188 -2.9190559 -14.169326 -43.419181 -389.72261 0 1059900 -389.72391 -389.72391 -2.3764275 1.8527523 1.6733566 -10.655391 -389.72391 0 1060000 -389.72392 -389.72392 -1.2179403 -4.6370703 0.15405152 0.82919772 -389.72392 0 1060100 -389.72393 -389.72393 -0.38409406 -0.95931057 1.0412708 -1.2342424 -389.72393 0 1060200 -389.72393 -389.72393 -0.017961168 -0.53200847 0.18466913 0.29345583 -389.72393 0 1060300 -389.72393 -389.72393 -0.029121141 0.066495907 -0.093048881 -0.060810448 -389.72393 0 1060400 -389.72393 -389.72393 -0.00026000492 -0.00026224731 -0.00041524963 -0.0001025178 -389.72393 0 1060500 -389.72393 -389.72393 -7.9959418e-06 -8.1148534e-06 -8.0325541e-06 -7.8404179e-06 -389.72393 0 1060553 -389.72393 -389.72393 6.9318317e-10 -6.3781131e-07 -9.7873761e-07 1.6186285e-06 -389.72393 0 Loop time of 0.730288 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.717752497 -389.723925608 -389.723925608 Force two-norm initial, final = 1.07308 2.48671e-09 Force max component initial, final = 1.01129 1.95278e-09 Final line search alpha, max atom move = 1 1.95278e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60564 | 0.60564 | 0.60564 | 0.0 | 82.93 Neigh | 0.027915 | 0.027915 | 0.027915 | 0.0 | 3.82 Comm | 0.022343 | 0.022343 | 0.022343 | 0.0 | 3.06 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.13 Other | | 0.07321 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1060553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060553 -389.78059 -389.78059 -239.85554 -230.87699 92.197143 -580.88678 -389.78059 0 1060600 -389.78328 -389.78328 12.757455 -23.918344 19.42904 42.761668 -389.78328 0 1060700 -389.78341 -389.78341 -0.27414418 -0.5833847 -1.3359773 1.0969295 -389.78341 0 1060800 -389.78341 -389.78341 0.27790882 0.82948306 0.29989977 -0.29565638 -389.78341 0 1060900 -389.78341 -389.78341 0.00083407388 0.013855377 -0.0032393668 -0.0081137888 -389.78341 0 1061000 -389.78341 -389.78341 -1.3498317e-05 -0.00049558422 0.00054217494 -8.7085677e-05 -389.78341 0 1061100 -389.78341 -389.78341 -6.6058127e-07 -6.1992553e-07 -7.8791187e-07 -5.739064e-07 -389.78341 0 1061142 -389.78341 -389.78341 -1.1494999e-07 -1.2137257e-07 -1.2897672e-07 -9.4500674e-08 -389.78341 0 Loop time of 0.56537 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 = -389.780591063 -389.783411265 -389.783411265 Force two-norm initial, final = 0.787028 2.52092e-10 Force max component initial, final = 0.70048 1.55472e-10 Final line search alpha, max atom move = 1 1.55472e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45042 | 0.45042 | 0.45042 | 0.0 | 79.67 Neigh | 0.041638 | 0.041638 | 0.041638 | 0.0 | 7.36 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.05428 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1061142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061142 -389.80778 -389.80778 -138.96269 -277.66245 152.78016 -292.00577 -389.80778 0 1061200 -389.80837 -389.80837 4.0580518 -0.62371868 18.032629 -5.2347553 -389.80837 0 1061300 -389.8084 -389.8084 7.6100421 10.408425 2.1344908 10.287211 -389.8084 0 1061400 -389.8084 -389.8084 0.45488658 2.3344622 -0.76455148 -0.20525097 -389.8084 0 1061500 -389.8084 -389.8084 0.79318923 4.5752077 -0.48906791 -1.7065721 -389.8084 0 1061600 -389.8084 -389.8084 -0.083298334 -0.21750982 -0.065876456 0.033491273 -389.8084 0 1061700 -389.8084 -389.8084 -0.013522233 0.19499386 -0.049973596 -0.18558697 -389.8084 0 1061800 -389.8084 -389.8084 0.073087188 0.022282158 0.087055821 0.10992358 -389.8084 0 1061900 -389.8084 -389.8084 0.005481142 0.0005333762 -0.00040509079 0.01631514 -389.8084 0 1061963 -389.8084 -389.8084 3.3673854e-05 -5.2937672e-05 -5.9218344e-05 0.00021317758 -389.8084 0 Loop time of 0.791469 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.807776122 -389.808401232 -389.808401232 Force two-norm initial, final = 0.526884 2.94447e-07 Force max component initial, final = 0.35202 2.56987e-07 Final line search alpha, max atom move = 1 2.56987e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64373 | 0.64373 | 0.64373 | 0.0 | 81.33 Neigh | 0.044186 | 0.044186 | 0.044186 | 0.0 | 5.58 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 3.16 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.13 Other | | 0.07738 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1061963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061963 -389.79836 -389.79836 -35.214258 -304.52976 196.97335 1.913629 -389.79836 0 1062000 -389.79844 -389.79844 -0.28613942 0.14457753 -0.48822536 -0.51477042 -389.79844 0 1062100 -389.79844 -389.79844 -0.0012570089 0.0026518768 -0.0048236306 -0.0015992728 -389.79844 0 1062200 -389.79844 -389.79844 -0.00017782895 -0.00033414389 -0.0002173105 1.7967535e-05 -389.79844 0 1062300 -389.79844 -389.79844 -4.5355498e-07 2.9496508e-07 -1.4880588e-06 -1.6757123e-07 -389.79844 0 1062400 -389.79844 -389.79844 1.4887023e-07 -1.3295617e-07 2.5194244e-07 3.2762442e-07 -389.79844 0 1062500 -389.79844 -389.79844 -5.6256221e-09 -1.2635514e-08 9.3469873e-09 -1.3588339e-08 -389.79844 0 1062506 -389.79844 -389.79844 4.1135514e-09 1.3718757e-08 -8.5328302e-09 7.1547272e-09 -389.79844 0 Loop time of 0.479386 on 1 procs for 543 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 = -389.798358279 -389.798440138 -389.798440138 Force two-norm initial, final = 0.437859 2.24118e-11 Force max component initial, final = 0.36706 1.65386e-11 Final line search alpha, max atom move = 1 1.65386e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41226 | 0.41226 | 0.41226 | 0.0 | 86.00 Neigh | 0.0033042 | 0.0033042 | 0.0033042 | 0.0 | 0.69 Comm | 0.014247 | 0.014247 | 0.014247 | 0.0 | 2.97 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.13 Other | | 0.04882 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1062506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062506 -389.75937 -389.75937 68.569182 -291.63194 221.32501 276.01448 -389.75937 0 1062600 -389.76023 -389.76023 -13.165308 -18.077334 -12.768782 -8.6498089 -389.76023 0 1062700 -389.76023 -389.76023 1.1909773 2.124426 0.37142757 1.0770783 -389.76023 0 1062800 -389.76024 -389.76024 0.4656118 0.86447806 0.86918006 -0.33682271 -389.76024 0 1062900 -389.76024 -389.76024 -0.014738864 -0.037248349 0.056307414 -0.063275658 -389.76024 0 1063000 -389.76024 -389.76024 0.0065413762 0.0085245731 -0.015160534 0.026260089 -389.76024 0 1063100 -389.76024 -389.76024 3.1839228e-05 -0.00026514972 8.5064164e-05 0.00027560324 -389.76024 0 1063200 -389.76024 -389.76024 -6.8597876e-08 2.9193532e-07 -1.2364457e-06 7.3871678e-07 -389.76024 0 1063243 -389.76024 -389.76024 8.1851399e-09 -9.7482379e-08 9.4837831e-08 2.7199968e-08 -389.76024 0 Loop time of 0.684465 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.759368145 -389.760235395 -389.760235395 Force two-norm initial, final = 0.565169 3.98908e-10 Force max component initial, final = 0.351502 1.17532e-10 Final line search alpha, max atom move = 1 1.17532e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56705 | 0.56705 | 0.56705 | 0.0 | 82.85 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 4.08 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 3.09 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.06728 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1063243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063243 -389.70282 -389.70282 161.32102 -234.33716 226.89459 491.40563 -389.70282 0 1063300 -389.7049 -389.7049 -40.701597 -74.994162 0.21701945 -47.327649 -389.7049 0 1063400 -389.70495 -389.70495 -0.13833112 -0.106705 -0.28266856 -0.0256198 -389.70495 0 1063500 -389.70495 -389.70495 -0.14795988 -0.23188236 0.021584479 -0.23358176 -389.70495 0 1063600 -389.70495 -389.70495 0.00035404943 0.0047675487 0.0140901 -0.0177955 -389.70495 0 1063700 -389.70496 -389.70496 7.922683e-05 0.0011698958 -0.0011823709 0.00025015555 -389.70496 0 1063800 -389.70496 -389.70496 2.7576328e-07 -6.0842933e-07 1.1102978e-06 3.2542137e-07 -389.70496 0 1063900 -389.70496 -389.70496 1.0565944e-07 -2.4729485e-06 1.6098164e-06 1.1801105e-06 -389.70496 0 1063998 -389.70496 -389.70496 6.2400775e-09 5.8610932e-09 7.7177943e-09 5.141345e-09 -389.70496 0 Loop time of 0.694893 on 1 procs for 755 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702815463 -389.704955 -389.704955 Force two-norm initial, final = 0.734128 2.96293e-11 Force max component initial, final = 0.592344 9.30393e-12 Final line search alpha, max atom move = 1 9.30393e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 83.09 Neigh | 0.026532 | 0.026532 | 0.026532 | 0.0 | 3.82 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 3.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.13 Other | | 0.06852 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1063998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063998 -389.6415 -389.6415 227.90242 -144.68247 217.30473 611.08498 -389.6415 0 1064000 -389.64168 -389.64168 22.33001 112.62639 43.339247 -88.975611 -389.64168 0 1064100 -389.6445 -389.6445 -8.8036497 -6.7693084 1.6705885 -21.312229 -389.6445 0 1064200 -389.64452 -389.64452 -0.70408679 1.9168329 -1.6312829 -2.3978105 -389.64452 0 1064300 -389.64452 -389.64452 -0.45145823 0.089757561 -0.91687995 -0.52725231 -389.64452 0 1064400 -389.64452 -389.64452 -0.040828652 -0.076092988 -0.0012877939 -0.045105173 -389.64452 0 1064500 -389.64452 -389.64452 -0.0040948244 -0.0084736009 0.00058528284 -0.0043961551 -389.64452 0 1064600 -389.64452 -389.64452 -0.00051592869 -0.00058935541 -0.00022317636 -0.00073525429 -389.64452 0 1064700 -389.64452 -389.64452 -0.00020547653 -0.00024623517 -0.00022109196 -0.00014910245 -389.64452 0 1064800 -389.64452 -389.64452 -1.229391e-07 -4.2251557e-07 4.1767267e-07 -3.6397439e-07 -389.64452 0 1064880 -389.64452 -389.64452 -1.538541e-09 -6.4554491e-09 9.1253136e-10 9.272947e-10 -389.64452 0 Loop time of 0.826947 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 = -389.641496406 -389.644517873 -389.644517873 Force two-norm initial, final = 0.82906 1.00207e-11 Force max component initial, final = 0.736766 7.78636e-12 Final line search alpha, max atom move = 1 7.78636e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6836 | 0.6836 | 0.6836 | 0.0 | 82.66 Neigh | 0.034281 | 0.034281 | 0.034281 | 0.0 | 4.15 Comm | 0.025701 | 0.025701 | 0.025701 | 0.0 | 3.11 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.13 Other | | 0.0821 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1064880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064880 -389.5856 -389.5856 262.20239 -40.81631 197.25237 630.1711 -389.5856 0 1064900 -389.58828 -389.58828 14.140035 54.805941 46.897164 -59.282999 -389.58828 0 1065000 -389.58873 -389.58873 -0.84893908 -1.2940296 -0.20934163 -1.043446 -389.58873 0 1065100 -389.58873 -389.58873 0.026444718 -0.52535152 0.99002805 -0.38534237 -389.58873 0 1065200 -389.58873 -389.58873 -0.027390117 0.0056146435 0.035348965 -0.12313396 -389.58873 0 1065300 -389.58873 -389.58873 -0.086464866 -0.012724529 -0.025956582 -0.22071349 -389.58873 0 1065400 -389.58873 -389.58873 0.00065927953 0.00093298067 0.00075036842 0.00029448949 -389.58873 0 1065500 -389.58873 -389.58873 2.1424693e-05 2.0840645e-05 1.6655972e-05 2.6777462e-05 -389.58873 0 1065600 -389.58873 -389.58873 2.5044108e-07 4.4472584e-07 1.9132524e-07 1.1527215e-07 -389.58873 0 1065651 -389.58873 -389.58873 -2.2839176e-08 -2.6978839e-08 -1.9238406e-08 -2.2300284e-08 -389.58873 0 Loop time of 0.708121 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585597426 -389.588734623 -389.588734623 Force two-norm initial, final = 0.82593 6.89582e-11 Force max component initial, final = 0.760012 3.25501e-11 Final line search alpha, max atom move = 1 3.25501e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58336 | 0.58336 | 0.58336 | 0.0 | 82.38 Neigh | 0.0309 | 0.0309 | 0.0309 | 0.0 | 4.36 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 3.18 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.13 Other | | 0.07027 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1065651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065651 -389.54178 -389.54178 269.18963 52.810841 167.149 587.60905 -389.54178 0 1065700 -389.54432 -389.54432 -5.0432967 5.731804 -0.86967841 -19.992016 -389.54432 0 1065800 -389.54447 -389.54447 0.05431122 -3.3280609 3.763084 -0.27208946 -389.54447 0 1065900 -389.54447 -389.54447 -0.72768362 -1.295467 -0.79730049 -0.090283348 -389.54447 0 1066000 -389.54447 -389.54447 -0.27332782 -0.079153052 -0.47186708 -0.26896334 -389.54447 0 1066100 -389.54447 -389.54447 0.023116776 0.05277234 0.025433405 -0.0088554154 -389.54447 0 1066200 -389.54447 -389.54447 -0.0047915764 -0.028967942 -0.0047046414 0.019297854 -389.54447 0 1066300 -389.54447 -389.54447 -0.0024439012 0.009333857 -0.0028158987 -0.013849662 -389.54447 0 1066400 -389.54447 -389.54447 -0.00049100196 0.0023721756 0.00076428339 -0.0046094648 -389.54447 0 1066464 -389.54447 -389.54447 -5.9719605e-06 -6.0575732e-06 -6.2734029e-06 -5.5849055e-06 -389.54447 0 Loop time of 0.764345 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 = -389.541783346 -389.544472164 -389.544472164 Force two-norm initial, final = 0.764315 1.29937e-08 Force max component initial, final = 0.708936 7.57144e-09 Final line search alpha, max atom move = 1 7.57144e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62898 | 0.62898 | 0.62898 | 0.0 | 82.29 Neigh | 0.032359 | 0.032359 | 0.032359 | 0.0 | 4.23 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 3.18 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.13 Other | | 0.07758 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1066464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066464 -389.51298 -389.51298 232.58775 79.081249 123.93224 494.74976 -389.51298 0 1066500 -389.51471 -389.51471 -34.234421 -36.081173 2.6115555 -69.233644 -389.51471 0 1066600 -389.51482 -389.51482 -2.750088 -9.267287 3.547917 -2.5308939 -389.51482 0 1066700 -389.51482 -389.51482 0.46708319 1.0019693 0.98603059 -0.58675032 -389.51482 0 1066800 -389.51482 -389.51482 0.054268138 0.19943715 -0.36982076 0.33318801 -389.51482 0 1066900 -389.51482 -389.51482 -0.003243739 0.0065485513 0.0058911056 -0.022170874 -389.51482 0 1067000 -389.51482 -389.51482 -6.9340815e-05 -0.00022063483 -0.00020850708 0.00022111947 -389.51482 0 1067100 -389.51482 -389.51482 -1.1277973e-05 -1.2783014e-05 -8.4143356e-06 -1.263657e-05 -389.51482 0 1067200 -389.51482 -389.51482 2.0811402e-08 2.8908465e-08 3.165056e-08 1.8751815e-09 -389.51482 0 1067290 -389.51482 -389.51482 -5.4537093e-09 -1.4111413e-08 -1.9547992e-09 -2.9491563e-10 -389.51482 0 Loop time of 0.765116 on 1 procs for 826 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 = -389.512979554 -389.514824757 -389.514824757 Force two-norm initial, final = 0.641373 1.73216e-11 Force max component initial, final = 0.597127 1.70361e-11 Final line search alpha, max atom move = 1 1.70361e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62361 | 0.62361 | 0.62361 | 0.0 | 81.51 Neigh | 0.041091 | 0.041091 | 0.041091 | 0.0 | 5.37 Comm | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.13 Other | | 0.07507 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1067290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067290 -389.49746 -389.49746 168.08087 52.589348 76.715398 374.93787 -389.49746 0 1067300 -389.49815 -389.49815 -23.186166 -9.1414743 -34.798728 -25.618295 -389.49815 0 1067400 -389.49843 -389.49843 -3.0732459 -3.1800718 -12.391064 6.3513986 -389.49843 0 1067500 -389.49844 -389.49844 -0.017510237 -0.58376547 0.26266518 0.26856958 -389.49844 0 1067600 -389.49844 -389.49844 -0.066453399 0.20073377 0.034127004 -0.43422097 -389.49844 0 1067700 -389.49844 -389.49844 0.29890554 0.31225384 0.4745346 0.10992819 -389.49844 0 1067800 -389.49844 -389.49844 0.056426862 0.1396544 -0.14811518 0.17774136 -389.49844 0 1067900 -389.49844 -389.49844 0.020544503 -0.0076707189 0.0073983453 0.061905883 -389.49844 0 1068000 -389.49844 -389.49844 -0.0011569569 -0.0013055565 -0.0013701131 -0.00079520112 -389.49844 0 1068100 -389.49844 -389.49844 -0.00017705434 -0.00017175329 -0.00018266854 -0.00017674119 -389.49844 0 1068200 -389.49844 -389.49844 -7.7670614e-09 -3.4970767e-09 -1.9410566e-09 -1.7863051e-08 -389.49844 0 1068300 -389.49844 -389.49844 1.5848193e-09 -6.1424281e-09 -1.489336e-08 2.5790246e-08 -389.49844 0 1068374 -389.49844 -389.49844 -3.854434e-10 -8.0526232e-10 -1.9897533e-09 1.6386855e-09 -389.49844 0 Loop time of 1.00939 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497462063 -389.498439731 -389.498439731 Force two-norm initial, final = 0.47792 5.84434e-12 Force max component initial, final = 0.452672 2.40289e-12 Final line search alpha, max atom move = 1 2.40289e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83361 | 0.83361 | 0.83361 | 0.0 | 82.59 Neigh | 0.040847 | 0.040847 | 0.040847 | 0.0 | 4.05 Comm | 0.031666 | 0.031666 | 0.031666 | 0.0 | 3.14 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.13 Other | | 0.1017 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1068374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068374 -389.49097 -389.49097 105.73497 22.23189 40.226536 254.74649 -389.49097 0 1068400 -389.49128 -389.49128 -12.399049 -12.749421 -29.455233 5.0075075 -389.49128 0 1068500 -389.49134 -389.49134 -0.3502439 -1.9741513 -0.11961816 1.0430378 -389.49134 0 1068600 -389.49134 -389.49134 0.025568474 -0.2185429 0.35637418 -0.061125858 -389.49134 0 1068700 -389.49134 -389.49134 -0.0016710561 -0.0067809736 0.0028973784 -0.001129573 -389.49134 0 1068800 -389.49134 -389.49134 -1.0080115e-05 -3.1868904e-05 1.1458873e-06 4.8267142e-07 -389.49134 0 1068853 -389.49134 -389.49134 5.6093175e-08 -5.1858113e-07 -9.8935661e-08 7.8579631e-07 -389.49134 0 Loop time of 0.456329 on 1 procs for 479 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490965657 -389.491341904 -389.491341904 Force two-norm initial, final = 0.317715 3.46157e-09 Force max component initial, final = 0.307637 9.48941e-10 Final line search alpha, max atom move = 1 9.48941e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36716 | 0.36716 | 0.36716 | 0.0 | 80.46 Neigh | 0.028978 | 0.028978 | 0.028978 | 0.0 | 6.35 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 3.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04481 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1068853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068853 -389.48988 -389.48988 60.835293 19.905622 16.318713 146.28154 -389.48988 0 1068900 -389.48996 -389.48996 1.7514186 2.916768 0.54443861 1.7930491 -389.48996 0 1069000 -389.48996 -389.48996 -0.15434171 0.78773057 -2.0647047 0.81394895 -389.48996 0 1069100 -389.48996 -389.48996 1.2460588 -0.42971401 2.3225188 1.8453717 -389.48996 0 1069200 -389.48996 -389.48996 -0.055677459 0.067588436 0.56175279 -0.7963736 -389.48996 0 1069300 -389.48996 -389.48996 -0.45429665 -0.77984036 -0.24429209 -0.33875751 -389.48996 0 1069400 -389.48996 -389.48996 0.10333885 0.24973333 -0.00027570468 0.060558931 -389.48996 0 1069500 -389.48996 -389.48996 -0.068339332 -0.16489189 0.042219519 -0.082345626 -389.48996 0 1069600 -389.48996 -389.48996 0.0099966925 0.065429138 -0.023901315 -0.011537746 -389.48996 0 1069700 -389.48996 -389.48996 8.799455e-05 4.2942449e-05 0.00010692601 0.00011411519 -389.48996 0 1069800 -389.48996 -389.48996 7.9716831e-08 6.1106557e-09 1.0098088e-07 1.3205896e-07 -389.48996 0 1069900 -389.48996 -389.48996 8.2837984e-09 1.0008732e-08 7.225009e-09 7.6176536e-09 -389.48996 0 1069901 -389.48996 -389.48996 -2.1571762e-09 1.9242938e-09 -5.4423022e-09 -2.9535203e-09 -389.48996 0 Loop time of 0.914302 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 = -389.489880957 -389.489964205 -389.489964205 Force two-norm initial, final = 0.180277 1.05448e-11 Force max component initial, final = 0.17668 6.57389e-12 Final line search alpha, max atom move = 1 6.57389e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77433 | 0.77433 | 0.77433 | 0.0 | 84.69 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 1.91 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 3.05 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.13 Other | | 0.09316 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1069901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069901 -389.49407 -389.49407 21.755782 26.6045 -5.5679714 44.230817 -389.49407 0 1070000 -389.49411 -389.49411 -0.35552544 -0.46743571 -0.33960068 -0.25953995 -389.49411 0 1070100 -389.49411 -389.49411 -0.00037719678 -0.0074371956 -0.010393103 0.016698709 -389.49411 0 1070200 -389.49411 -389.49411 -2.1891842e-06 -2.7623992e-06 -2.7603366e-06 -1.0448167e-06 -389.49411 0 1070300 -389.49411 -389.49411 -5.145874e-09 2.4267131e-08 -1.1154037e-08 -2.8550716e-08 -389.49411 0 1070334 -389.49411 -389.49411 -8.6210901e-11 -9.6822434e-10 -1.2923234e-10 8.3882398e-10 -389.49411 0 Loop time of 0.363006 on 1 procs for 433 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494068249 -389.494110051 -389.494110051 Force two-norm initial, final = 0.0703173 3.57736e-12 Force max component initial, final = 0.053427 1.16954e-12 Final line search alpha, max atom move = 1 1.16954e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30991 | 0.30991 | 0.30991 | 0.0 | 85.37 Neigh | 0.0044065 | 0.0044065 | 0.0044065 | 0.0 | 1.21 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 3.02 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03717 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1070334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070334 -389.50641 -389.50641 -25.039391 11.745285 -35.532719 -51.330741 -389.50641 0 1070400 -389.50665 -389.50665 4.9017052 7.4120802 1.6872365 5.605799 -389.50665 0 1070500 -389.50666 -389.50666 0.81687067 1.079629 1.1826235 0.18835948 -389.50666 0 1070600 -389.50666 -389.50666 0.1471786 0.20352228 0.1351947 0.10281882 -389.50666 0 1070700 -389.50666 -389.50666 0.015536131 -0.017993089 0.032033447 0.032568034 -389.50666 0 1070800 -389.50666 -389.50666 1.966835e-05 -5.1016485e-05 0.00045339561 -0.00034337408 -389.50666 0 1070900 -389.50666 -389.50666 6.4321497e-06 1.2744468e-06 1.9975261e-05 -1.9532585e-06 -389.50666 0 1071000 -389.50666 -389.50666 -2.4618221e-08 -3.3118826e-08 -2.9449147e-08 -1.1286691e-08 -389.50666 0 1071100 -389.50666 -389.50666 -5.9242429e-09 1.3242843e-08 -1.6825852e-08 -1.418972e-08 -389.50666 0 1071128 -389.50666 -389.50666 -9.9357715e-10 -8.3931725e-10 -3.005332e-09 8.6391785e-10 -389.50666 0 Loop time of 0.73918 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 = -389.506407644 -389.506657547 -389.506657547 Force two-norm initial, final = 0.104408 6.2997e-12 Force max component initial, final = 0.0620042 3.63006e-12 Final line search alpha, max atom move = 1 3.63006e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6147 | 0.6147 | 0.6147 | 0.0 | 83.16 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 3.15 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 3.13 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.13 Other | | 0.07685 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1071128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071128 -389.52981 -389.52981 -73.846232 -12.930964 -73.312192 -135.29554 -389.52981 0 1071200 -389.53047 -389.53047 -1.2353014 -2.2655487 -1.8744474 0.43409197 -389.53047 0 1071300 -389.53048 -389.53048 -1.1493496 -2.1712739 -0.37109118 -0.90568365 -389.53048 0 1071400 -389.53048 -389.53048 -0.11385459 0.23629756 -0.49589129 -0.081970022 -389.53048 0 1071500 -389.53048 -389.53048 0.22716084 0.081668395 0.39201627 0.20779785 -389.53048 0 1071600 -389.53048 -389.53048 0.013322436 0.025982046 0.0056361361 0.0083491264 -389.53048 0 1071700 -389.53048 -389.53048 0.00049123274 -0.0016347008 0.0027343189 0.00037408021 -389.53048 0 1071800 -389.53048 -389.53048 2.500363e-05 2.7498355e-05 2.1977984e-05 2.5534553e-05 -389.53048 0 1071900 -389.53048 -389.53048 1.3527921e-08 -1.5161457e-08 -3.3253291e-09 5.9070549e-08 -389.53048 0 1071917 -389.53048 -389.53048 -1.9028827e-07 -1.4280536e-07 -1.9191945e-07 -2.3613998e-07 -389.53048 0 Loop time of 0.672095 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 = -389.529809429 -389.530479755 -389.530479755 Force two-norm initial, final = 0.215744 4.11695e-10 Force max component initial, final = 0.163418 2.85212e-10 Final line search alpha, max atom move = 1 2.85212e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55897 | 0.55897 | 0.55897 | 0.0 | 83.17 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.36 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 3.17 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.06822 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071917 -389.5648 -389.5648 -101.81727 -4.6864766 -107.48522 -193.28012 -389.5648 0 1072000 -389.5659 -389.5659 3.8362897 26.337699 -3.7783457 -11.050484 -389.5659 0 1072100 -389.56591 -389.56591 0.63906631 3.7075453 -2.3504161 0.56006983 -389.56591 0 1072200 -389.56591 -389.56591 -0.51898446 -0.52748627 -0.86010356 -0.16936353 -389.56591 0 1072300 -389.56591 -389.56591 0.00023344141 0.0051497379 -0.0015913963 -0.0028580173 -389.56591 0 1072400 -389.56591 -389.56591 1.3157329e-05 1.4975766e-05 3.9874265e-06 2.0508795e-05 -389.56591 0 1072500 -389.56591 -389.56591 -3.4620428e-08 -6.3006446e-08 3.8087179e-08 -7.8942016e-08 -389.56591 0 1072600 -389.56591 -389.56591 4.8255909e-09 2.8044906e-09 7.391708e-09 4.280574e-09 -389.56591 0 1072666 -389.56591 -389.56591 -5.8023502e-09 -1.1500652e-10 -8.0837096e-09 -9.2083344e-09 -389.56591 0 Loop time of 0.667699 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564797087 -389.565909009 -389.565909009 Force two-norm initial, final = 0.300145 1.52476e-11 Force max component initial, final = 0.233422 1.11202e-11 Final line search alpha, max atom move = 1 1.11202e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55203 | 0.55203 | 0.55203 | 0.0 | 82.68 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 3.81 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 3.20 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.13 Other | | 0.06787 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1072666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072666 -389.60819 -389.60819 -93.580564 65.64782 -128.21127 -218.17824 -389.60819 0 1072700 -389.60946 -389.60946 0.77074602 53.679637 -44.830659 -6.53674 -389.60946 0 1072800 -389.60953 -389.60953 0.11539623 -0.14894326 -0.029551309 0.52468326 -389.60953 0 1072900 -389.60953 -389.60953 0.066870609 0.27856365 -0.36597259 0.28802077 -389.60953 0 1072993 -389.60953 -389.60953 -0.00045869424 -0.00088030954 -0.00039750864 -9.8264532e-05 -389.60953 0 Loop time of 0.303107 on 1 procs for 327 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608191677 -389.609532534 -389.609532534 Force two-norm initial, final = 0.349189 2.40112e-06 Force max component initial, final = 0.263443 1.06271e-06 Final line search alpha, max atom move = 1 1.06271e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 80.62 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 6.21 Comm | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 3.27 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.12 Other | | 0.02957 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1072993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072993 -389.65402 -389.65402 -81.063222 138.28986 -140.50192 -240.97761 -389.65402 0 1073000 -389.65506 -389.65506 17.127612 -33.640761 31.856565 53.16703 -389.65506 0 1073100 -389.6554 -389.6554 -7.5747343 -9.4726755 -0.87609961 -12.375428 -389.6554 0 1073200 -389.65541 -389.65541 0.55959499 0.29730412 0.16052852 1.2209523 -389.65541 0 1073300 -389.65541 -389.65541 -0.046866878 0.28241928 -0.4867924 0.06377249 -389.65541 0 1073400 -389.65541 -389.65541 -0.045790351 0.14721678 -0.021808557 -0.26277927 -389.65541 0 1073500 -389.65541 -389.65541 -0.0070332372 -0.0074647797 -0.0032190418 -0.01041589 -389.65541 0 1073510 -389.65541 -389.65541 -0.0025675381 -0.0025186943 -0.0017175706 -0.0034663494 -389.65541 0 Loop time of 0.480204 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654022646 -389.655406908 -389.655406908 Force two-norm initial, final = 0.403769 7.58721e-06 Force max component initial, final = 0.290921 4.1848e-06 Final line search alpha, max atom move = 1 4.1848e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39185 | 0.39185 | 0.39185 | 0.0 | 81.60 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 5.00 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 3.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.13 Other | | 0.04815 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1073510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073510 -389.69548 -389.69548 -78.447112 177.52726 -149.09326 -263.77534 -389.69548 0 1073600 -389.69667 -389.69667 -17.108891 -18.517304 -12.686852 -20.122517 -389.69667 0 1073700 -389.6967 -389.6967 2.9499935 5.2374724 2.0719713 1.5405367 -389.6967 0 1073800 -389.69671 -389.69671 -0.15631509 -0.10608132 -0.19812396 -0.16474 -389.69671 0 1073900 -389.69671 -389.69671 -0.09435515 -0.059588488 -0.095289993 -0.12818697 -389.69671 0 1074000 -389.69671 -389.69671 -0.0015118066 -0.0020077292 -0.0023749652 -0.00015272531 -389.69671 0 1074100 -389.69671 -389.69671 -2.8518077e-05 -4.5119702e-05 -3.4039208e-05 -6.3953208e-06 -389.69671 0 1074200 -389.69671 -389.69671 -7.8033996e-05 -9.0564396e-05 -4.2747056e-05 -0.00010079054 -389.69671 0 1074300 -389.69671 -389.69671 2.9369491e-09 1.5341446e-08 -1.0723979e-08 4.1933797e-09 -389.69671 0 1074304 -389.69671 -389.69671 -4.4223731e-09 9.1486821e-09 1.0810343e-08 -3.3226144e-08 -389.69671 0 Loop time of 0.761222 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 = -389.695479759 -389.696705244 -389.696705244 Force two-norm initial, final = 0.443633 5.78313e-11 Force max component initial, final = 0.318391 4.01071e-11 Final line search alpha, max atom move = 1 4.01071e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58234 | 0.58234 | 0.58234 | 0.0 | 76.50 Neigh | 0.079839 | 0.079839 | 0.079839 | 0.0 | 10.49 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 3.48 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.12 Other | | 0.07147 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 182 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074304 -389.72535 -389.72535 -73.062628 187.07238 -153.02465 -253.23561 -389.72535 0 1074400 -389.72612 -389.72612 -3.4088763 -10.977666 -0.92414197 1.6751789 -389.72612 0 1074500 -389.72612 -389.72612 -0.49236315 -0.79678875 -0.094824852 -0.58547584 -389.72612 0 1074600 -389.72612 -389.72612 -0.29692738 -0.014348343 -0.55884202 -0.31759177 -389.72612 0 1074700 -389.72612 -389.72612 0.022170305 0.19764561 0.15313271 -0.28426741 -389.72612 0 1074800 -389.72612 -389.72612 -0.0057472708 0.016169258 -0.0074842923 -0.025926778 -389.72612 0 1074900 -389.72612 -389.72612 1.8780891e-05 -0.0028131292 0.00056795521 0.0023015166 -389.72612 0 1074986 -389.72612 -389.72612 0.0010517834 0.00022624776 0.00066925169 0.0022598508 -389.72612 0 Loop time of 0.600395 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.725346347 -389.726121393 -389.726121393 Force two-norm initial, final = 0.432868 2.94148e-06 Force max component initial, final = 0.30562 2.72744e-06 Final line search alpha, max atom move = 1 2.72744e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 83.76 Neigh | 0.015919 | 0.015919 | 0.015919 | 0.0 | 2.65 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 3.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.13 Other | | 0.06183 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1074986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074986 -389.73589 -389.73589 -48.188041 177.76855 -147.54609 -174.78658 -389.73589 0 1075000 -389.73604 -389.73604 32.597825 84.670707 22.113051 -8.9902822 -389.73604 0 1075100 -389.73609 -389.73609 4.4846112 3.1334121 6.2320856 4.088336 -389.73609 0 1075200 -389.73609 -389.73609 0.21859165 0.43387306 0.33592786 -0.11402598 -389.73609 0 1075300 -389.73609 -389.73609 0.1948841 0.46614539 -0.062447646 0.18095457 -389.73609 0 1075400 -389.73609 -389.73609 0.039365908 0.17880908 -0.098142063 0.037430706 -389.73609 0 1075500 -389.73609 -389.73609 4.8696043e-05 0.00062699487 -0.00036368255 -0.00011722419 -389.73609 0 1075600 -389.73609 -389.73609 -6.5760966e-06 -2.6605615e-06 -7.450161e-06 -9.6175674e-06 -389.73609 0 1075700 -389.73609 -389.73609 -8.5963143e-08 -2.2407091e-07 -9.2205278e-09 -2.4597993e-08 -389.73609 0 1075708 -389.73609 -389.73609 -6.8336155e-09 -1.5601633e-08 -6.8122295e-09 1.9130159e-09 -389.73609 0 Loop time of 0.662936 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.735893145 -389.736094985 -389.736094985 Force two-norm initial, final = 0.351197 3.68172e-11 Force max component initial, final = 0.214511 1.88219e-11 Final line search alpha, max atom move = 1 1.88219e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.555 | 0.555 | 0.555 | 0.0 | 83.72 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 2.52 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 3.13 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.06946 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1075708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075708 -389.72019 -389.72019 5.0109852 155.33757 -126.37551 -13.929106 -389.72019 0 1075800 -389.72035 -389.72035 0.10669865 0.36226693 0.27086893 -0.31303992 -389.72035 0 1075900 -389.72035 -389.72035 -0.24405058 -0.20481357 -0.35685365 -0.17048454 -389.72035 0 1076000 -389.72035 -389.72035 0.035184234 0.066069416 -0.01487056 0.054353846 -389.72035 0 1076065 -389.72035 -389.72035 -0.00019931008 -0.0012754724 -0.0011008655 0.0017784076 -389.72035 0 Loop time of 0.304554 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.720190456 -389.720354927 -389.720354927 Force two-norm initial, final = 0.249291 4.84924e-06 Force max component initial, final = 0.187427 2.14584e-06 Final line search alpha, max atom move = 1 2.14584e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25812 | 0.25812 | 0.25812 | 0.0 | 84.75 Neigh | 0.0054264 | 0.0054264 | 0.0054264 | 0.0 | 1.78 Comm | 0.0093415 | 0.0093415 | 0.0093415 | 0.0 | 3.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.14 Other | | 0.0312 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1076065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076065 -389.67518 -389.67518 84.534441 123.24412 -88.047001 218.40621 -389.67518 0 1076100 -389.67654 -389.67654 -2.9899841 -2.2725638 -1.6135642 -5.0838242 -389.67654 0 1076200 -389.67658 -389.67658 -3.360018 -7.472758 -1.0609358 -1.5463601 -389.67658 0 1076300 -389.67658 -389.67658 0.15169217 -0.51507231 0.5385072 0.43164161 -389.67658 0 1076400 -389.67658 -389.67658 -0.018081654 -0.053908767 -0.15145529 0.1511191 -389.67658 0 1076500 -389.67658 -389.67658 -0.016674411 0.0022688706 -0.024368595 -0.027923507 -389.67658 0 1076600 -389.67658 -389.67658 -2.7472061e-07 -4.3932142e-06 2.1743308e-06 1.3947215e-06 -389.67658 0 1076613 -389.67658 -389.67658 1.2199846e-07 2.786994e-06 2.214405e-07 -2.6424391e-06 -389.67658 0 Loop time of 0.485824 on 1 procs for 548 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 = -389.675176793 -389.67658246 -389.67658246 Force two-norm initial, final = 0.35881 2.3287e-08 Force max component initial, final = 0.26353 6.10114e-09 Final line search alpha, max atom move = 1 6.10114e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39881 | 0.39881 | 0.39881 | 0.0 | 82.09 Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 4.39 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 3.22 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.13 Other | | 0.04931 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1076613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076613 -389.6043 -389.6043 176.76106 84.698756 -43.674262 489.25868 -389.6043 0 1076700 -389.60827 -389.60827 -0.14273838 -4.0682756 -10.324142 13.964203 -389.60827 0 1076800 -389.60829 -389.60829 -2.0245065 -2.8304771 -1.2300492 -2.0129931 -389.60829 0 1076900 -389.60829 -389.60829 0.62555697 -0.75962235 1.8298194 0.80647381 -389.60829 0 1077000 -389.60829 -389.60829 -0.076064858 -0.99198078 -0.027491944 0.79127815 -389.60829 0 1077100 -389.60829 -389.60829 0.11394485 0.023237752 0.36257712 -0.043980326 -389.60829 0 1077200 -389.60829 -389.60829 -0.08368255 -0.17569736 0.0091486936 -0.084498982 -389.60829 0 1077300 -389.60829 -389.60829 0.00086920907 0.012198977 0.0015051415 -0.011096491 -389.60829 0 1077400 -389.60829 -389.60829 0.00016200118 -0.003181578 0.0023699884 0.0012975932 -389.60829 0 1077500 -389.60829 -389.60829 1.3070422e-07 1.2384397e-05 1.2443937e-05 -2.4436221e-05 -389.60829 0 1077542 -389.60829 -389.60829 6.6056757e-07 8.3644825e-07 7.9104109e-07 3.5421336e-07 -389.60829 0 Loop time of 0.87514 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 = -389.604302295 -389.608292322 -389.608292322 Force two-norm initial, final = 0.655082 1.69093e-09 Force max component initial, final = 0.590435 1.00976e-09 Final line search alpha, max atom move = 1 1.00976e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70801 | 0.70801 | 0.70801 | 0.0 | 80.90 Neigh | 0.047167 | 0.047167 | 0.047167 | 0.0 | 5.39 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.27 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.13 Other | | 0.08996 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1077542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077542 -389.51695 -389.51695 255.45644 37.085493 -13.634723 742.91855 -389.51695 0 1077600 -389.52371 -389.52371 16.716253 73.780038 -68.958718 45.327438 -389.52371 0 1077700 -389.52395 -389.52395 7.020127 10.461644 3.7786843 6.8200529 -389.52395 0 1077800 -389.52396 -389.52396 0.7194106 1.2000731 0.51171472 0.44644397 -389.52396 0 1077900 -389.52396 -389.52396 0.018282431 0.017494391 0.014555903 0.022797001 -389.52396 0 1078000 -389.52396 -389.52396 0.0034818574 0.0040507322 -0.00036408898 0.006758929 -389.52396 0 1078050 -389.52396 -389.52396 7.1131344e-07 -3.1648683e-06 5.2334103e-06 6.5398262e-08 -389.52396 0 Loop time of 0.483072 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516947361 -389.523963205 -389.523963205 Force two-norm initial, final = 0.957646 2.22298e-08 Force max component initial, final = 0.896834 6.32025e-09 Final line search alpha, max atom move = 1 6.32025e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37461 | 0.37461 | 0.37461 | 0.0 | 77.55 Neigh | 0.045092 | 0.045092 | 0.045092 | 0.0 | 9.33 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 3.41 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.0462 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 102 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 : 1078050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078050 -389.42419 -389.42419 298.50455 -13.24521 -0.56472577 909.32358 -389.42419 0 1078100 -389.43293 -389.43293 2.0284801 2.65705 2.3711348 1.0572554 -389.43293 0 1078200 -389.43323 -389.43323 1.9214599 -1.0721376 0.62061581 6.2159014 -389.43323 0 1078300 -389.43324 -389.43324 0.65322038 -6.7645428e-05 6.0566666 -4.0969378 -389.43324 0 1078400 -389.43324 -389.43324 -2.1137741 0.26246096 -3.3151726 -3.2886106 -389.43324 0 1078500 -389.43324 -389.43324 -0.054363712 -0.12610932 0.0061425382 -0.04312435 -389.43324 0 1078600 -389.43324 -389.43324 0.030423798 0.014881599 0.021571676 0.054818118 -389.43324 0 1078700 -389.43324 -389.43324 -0.0034627287 -0.0015361698 -0.0062047681 -0.0026472483 -389.43324 0 1078800 -389.43324 -389.43324 4.2744987e-07 -4.9594325e-07 1.331457e-06 4.4683591e-07 -389.43324 0 1078900 -389.43324 -389.43324 -1.0712348e-08 -2.0362308e-08 -3.3648622e-08 2.1873887e-08 -389.43324 0 1078927 -389.43324 -389.43324 1.8287087e-09 -3.6485286e-10 -1.7716486e-09 7.6226277e-09 -389.43324 0 Loop time of 0.817797 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424187265 -389.433243234 -389.433243234 Force two-norm initial, final = 1.1583 1.26959e-11 Force max component initial, final = 1.09822 9.20581e-12 Final line search alpha, max atom move = 1 9.20581e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66591 | 0.66591 | 0.66591 | 0.0 | 81.43 Neigh | 0.04221 | 0.04221 | 0.04221 | 0.0 | 5.16 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 3.21 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.14 Other | | 0.08207 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1078927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078927 -389.33464 -389.33464 320.514 -26.836919 19.441795 968.93712 -389.33464 0 1079000 -389.34391 -389.34391 41.230395 139.18609 -28.715924 13.221023 -389.34391 0 1079100 -389.34411 -389.34411 0.50224069 0.60244657 0.43691587 0.46735963 -389.34411 0 1079200 -389.34411 -389.34411 0.027682284 0.053304223 -0.13345518 0.16319781 -389.34411 0 1079300 -389.34411 -389.34411 0.0050782409 -0.025477483 0.043918354 -0.0032061482 -389.34411 0 1079400 -389.34411 -389.34411 0.00015860347 -1.2839852e-05 0.00038346214 0.00010518812 -389.34411 0 1079402 -389.34411 -389.34411 0.00030305482 0.00033499494 0.0001395792 0.00043459032 -389.34411 0 Loop time of 0.466498 on 1 procs for 475 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334635652 -389.344111249 -389.344111249 Force two-norm initial, final = 1.2291 6.88503e-07 Force max component initial, final = 1.17087 5.25151e-07 Final line search alpha, max atom move = 1 5.25151e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36226 | 0.36226 | 0.36226 | 0.0 | 77.65 Neigh | 0.042403 | 0.042403 | 0.042403 | 0.0 | 9.09 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 3.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.11 Other | | 0.04529 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1079402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079402 -389.25338 -389.25338 315.85635 -16.942304 40.306474 924.20488 -389.25338 0 1079500 -389.26175 -389.26175 -6.3576522 -8.6090517 -5.0968082 -5.3670967 -389.26175 0 1079600 -389.26178 -389.26178 2.3433952 17.091687 -5.258158 -4.8033436 -389.26178 0 1079700 -389.26179 -389.26179 1.5032574 1.8151341 0.93426155 1.7603764 -389.26179 0 1079800 -389.26179 -389.26179 0.0021211854 0.020254695 -0.040802278 0.026911139 -389.26179 0 1079879 -389.26179 -389.26179 -0.0093387906 -0.035359838 0.0033106276 0.0040328387 -389.26179 0 Loop time of 0.458089 on 1 procs for 477 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 = -389.253383247 -389.261787993 -389.261787993 Force two-norm initial, final = 1.17268 5.60757e-05 Force max component initial, final = 1.11747 4.27798e-05 Final line search alpha, max atom move = 1 4.27798e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36204 | 0.36204 | 0.36204 | 0.0 | 79.03 Neigh | 0.035132 | 0.035132 | 0.035132 | 0.0 | 7.67 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 3.36 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.13 Other | | 0.04484 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1079879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079879 -389.28159 -389.28159 -53.915806 -24.103079 50.190918 -187.83526 -389.28159 0 1079900 -389.28194 -389.28194 -15.329516 -44.108148 -1.5490513 -0.33134827 -389.28194 0 1080000 -389.28199 -389.28199 -0.50733118 -0.65674125 -0.35134338 -0.51390891 -389.28199 0 1080100 -389.28199 -389.28199 -0.25723886 -0.4052101 0.21077131 -0.57727779 -389.28199 0 1080198 -389.28199 -389.28199 -0.021314295 0.020254049 -0.097747534 0.013550598 -389.28199 0 Loop time of 0.284357 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281594329 -389.281993021 -389.281993021 Force two-norm initial, final = 0.247472 0.000123503 Force max component initial, final = 0.227238 0.000118236 Final line search alpha, max atom move = 1 0.000118236 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23353 | 0.23353 | 0.23353 | 0.0 | 82.12 Neigh | 0.012962 | 0.012962 | 0.012962 | 0.0 | 4.56 Comm | 0.0090008 | 0.0090008 | 0.0090008 | 0.0 | 3.17 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.13 Other | | 0.02843 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1080198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080198 -389.20119 -389.20119 284.63148 -16.249604 34.905808 835.23823 -389.20119 0 1080200 -389.2015 -389.2015 56.137254 161.61749 149.22067 -142.4264 -389.2015 0 1080300 -389.20784 -389.20784 -12.227184 -26.96399 2.2944975 -12.012061 -389.20784 0 1080400 -389.20788 -389.20788 1.652672 1.8431667 3.0507601 0.064089197 -389.20788 0 1080500 -389.20788 -389.20788 -0.029003161 0.24091285 -0.54762671 0.21970438 -389.20788 0 1080600 -389.20788 -389.20788 -0.021009964 -0.029561053 -0.016034963 -0.017433878 -389.20788 0 1080700 -389.20788 -389.20788 -0.016355291 -0.012005934 -0.043927437 0.0068674985 -389.20788 0 1080800 -389.20788 -389.20788 -0.020614265 -0.02213288 -0.014512169 -0.025197746 -389.20788 0 1080900 -389.20788 -389.20788 -0.010063318 -0.01913638 -0.0015973923 -0.009456182 -389.20788 0 1081000 -389.20788 -389.20788 -9.5758999e-06 -9.2053337e-06 -1.020318e-05 -9.3191857e-06 -389.20788 0 1081008 -389.20788 -389.20788 -9.7983661e-07 -4.0301679e-06 -7.3577905e-06 8.4484485e-06 -389.20788 0 Loop time of 0.747963 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 = -389.201186969 -389.20788372 -389.20788372 Force two-norm initial, final = 1.05883 1.49844e-08 Force max component initial, final = 1.01034 1.02195e-08 Final line search alpha, max atom move = 1 1.02195e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61038 | 0.61038 | 0.61038 | 0.0 | 81.61 Neigh | 0.037912 | 0.037912 | 0.037912 | 0.0 | 5.07 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.18 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.07473 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1081008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081008 -389.1369 -389.1369 196.24877 -90.163114 -10.438515 689.34793 -389.1369 0 1081100 -389.14152 -389.14152 -46.127524 -63.565386 -51.046523 -23.770663 -389.14152 0 1081200 -389.14155 -389.14155 0.52859928 1.3689145 -0.68538211 0.90226546 -389.14155 0 1081300 -389.14155 -389.14155 0.70124422 0.52891702 1.111397 0.46341864 -389.14155 0 1081400 -389.14155 -389.14155 -0.17896533 0.12016007 -0.066309978 -0.59074609 -389.14155 0 1081500 -389.14155 -389.14155 0.12897894 0.076312123 0.093883031 0.21674168 -389.14155 0 1081584 -389.14155 -389.14155 -0.0044539288 -0.023831799 0.018988268 -0.0085182557 -389.14155 0 Loop time of 0.557139 on 1 procs for 576 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 = -389.136896864 -389.141550644 -389.141550644 Force two-norm initial, final = 0.881765 3.85924e-05 Force max component initial, final = 0.834259 2.88534e-05 Final line search alpha, max atom move = 1 2.88534e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4409 | 0.4409 | 0.4409 | 0.0 | 79.14 Neigh | 0.041102 | 0.041102 | 0.041102 | 0.0 | 7.38 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 3.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.05566 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1081584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081584 -389.07875 -389.07875 133.47433 -119.39906 -41.70519 561.52723 -389.07875 0 1081600 -389.0815 -389.0815 -52.410004 -44.049485 -41.458267 -71.72226 -389.0815 0 1081700 -389.08194 -389.08194 14.802532 3.7750228 2.7278874 37.904687 -389.08194 0 1081800 -389.08195 -389.08195 -0.43040357 -1.3047858 -1.0017136 1.0152888 -389.08195 0 1081900 -389.08195 -389.08195 0.19509255 0.48896297 -0.25342223 0.34973691 -389.08195 0 1082000 -389.08195 -389.08195 0.023644354 -0.13992389 0.037465793 0.17339116 -389.08195 0 1082005 -389.08195 -389.08195 -0.02110495 0.014042756 -0.043676248 -0.033681357 -389.08195 0 Loop time of 0.420337 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07875448 -389.081951022 -389.081951022 Force two-norm initial, final = 0.730274 7.96354e-05 Force max component initial, final = 0.679806 5.28905e-05 Final line search alpha, max atom move = 1 5.28905e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 76.12 Neigh | 0.043869 | 0.043869 | 0.043869 | 0.0 | 10.44 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 3.50 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.0412 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082005 -389.02849 -389.02849 115.03092 -68.738692 -49.418659 463.2501 -389.02849 0 1082100 -389.03073 -389.03073 -1.6198997 -0.71484152 -5.7703286 1.625471 -389.03073 0 1082200 -389.03074 -389.03074 -0.42240806 -0.7070354 -0.13759998 -0.4225888 -389.03074 0 1082300 -389.03074 -389.03074 0.052301556 0.061021963 0.086967579 0.0089151251 -389.03074 0 1082400 -389.03074 -389.03074 -0.13323308 -0.143878 -0.20373174 -0.052089498 -389.03074 0 1082500 -389.03074 -389.03074 3.7992936e-06 0.00014511746 -8.971173e-05 -4.4007845e-05 -389.03074 0 1082600 -389.03074 -389.03074 -1.9438023e-08 -3.4457309e-06 1.4688902e-06 1.9185267e-06 -389.03074 0 1082700 -389.03074 -389.03074 -6.1542376e-09 -4.9172099e-09 -1.2394249e-08 -1.1512535e-09 -389.03074 0 1082796 -389.03074 -389.03074 1.692905e-09 1.4885982e-09 2.2708561e-09 1.3192606e-09 -389.03074 0 Loop time of 0.738309 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 = -389.02848561 -389.030737128 -389.030737128 Force two-norm initial, final = 0.598408 4.30483e-12 Force max component initial, final = 0.560979 2.75064e-12 Final line search alpha, max atom move = 1 2.75064e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59902 | 0.59902 | 0.59902 | 0.0 | 81.13 Neigh | 0.038343 | 0.038343 | 0.038343 | 0.0 | 5.19 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.13 Other | | 0.07557 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1082796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082796 -388.98953 -388.98953 114.51628 15.234044 -47.168367 375.48317 -388.98953 0 1082800 -388.99029 -388.99029 -587.11141 -734.25033 -709.84402 -317.23987 -388.99029 0 1082900 -388.99105 -388.99105 -1.7921068 -0.1168643 2.2809428 -7.5403991 -388.99105 0 1083000 -388.99106 -388.99106 0.58690533 1.1282544 0.32989507 0.30256649 -388.99106 0 1083100 -388.99106 -388.99106 -0.5580886 -0.2960068 -0.60680393 -0.77145508 -388.99106 0 1083200 -388.99106 -388.99106 -0.054403697 -0.04959468 -0.048769757 -0.064846654 -388.99106 0 1083300 -388.99106 -388.99106 1.9533825e-05 -0.00014016965 0.000576786 -0.00037801487 -388.99106 0 1083318 -388.99106 -388.99106 0.0003396127 0.00036316857 0.00092299734 -0.0002673278 -388.99106 0 Loop time of 0.483195 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989533668 -388.991062785 -388.991062785 Force two-norm initial, final = 0.481501 1.34681e-06 Force max component initial, final = 0.454808 1.11829e-06 Final line search alpha, max atom move = 1 1.11829e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38676 | 0.38676 | 0.38676 | 0.0 | 80.04 Neigh | 0.032612 | 0.032612 | 0.032612 | 0.0 | 6.75 Comm | 0.015786 | 0.015786 | 0.015786 | 0.0 | 3.27 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.04726 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1083318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083318 -388.96429 -388.96429 106.3648 79.977825 -43.053439 282.17 -388.96429 0 1083400 -388.96517 -388.96517 4.9377416 5.0260781 1.4180105 8.3691362 -388.96517 0 1083500 -388.96518 -388.96518 0.06449763 -0.39508483 -0.77206201 1.3606397 -388.96518 0 1083600 -388.96518 -388.96518 -0.33366708 0.50613401 -0.47896914 -1.0281661 -388.96518 0 1083700 -388.96518 -388.96518 -0.36479207 -0.09023914 -0.36931609 -0.63482099 -388.96518 0 1083800 -388.96518 -388.96518 0.048939649 0.1085768 0.043749751 -0.0055076089 -388.96518 0 1083900 -388.96518 -388.96518 0.00086873951 0.0016386622 0.00086395542 0.00010360089 -388.96518 0 1083928 -388.96518 -388.96518 -0.00050036573 -0.00035808798 0.00073465545 -0.0018776647 -388.96518 0 Loop time of 0.538831 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964287893 -388.965176923 -388.965176923 Force two-norm initial, final = 0.375165 2.84072e-06 Force max component initial, final = 0.341863 2.27496e-06 Final line search alpha, max atom move = 1 2.27496e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 81.18 Neigh | 0.0305 | 0.0305 | 0.0305 | 0.0 | 5.66 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 3.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.14 Other | | 0.0526 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 69 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 : 1083928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083928 -388.95183 -388.95183 77.78926 89.105614 -33.156007 177.41817 -388.95183 0 1084000 -388.95217 -388.95217 -0.37729292 1.9596156 0.88935554 -3.9808499 -388.95217 0 1084100 -388.95218 -388.95218 -0.31548809 -0.2824731 -0.4204924 -0.24349877 -388.95218 0 1084200 -388.95218 -388.95218 -0.0012437965 0.013709991 -0.019425777 0.0019843965 -388.95218 0 1084300 -388.95218 -388.95218 -1.9947634e-05 -0.0026082227 0.0014116639 0.001136716 -388.95218 0 1084400 -388.95218 -388.95218 3.4537525e-07 -7.2341076e-07 1.8833944e-07 1.5711971e-06 -388.95218 0 1084500 -388.95218 -388.95218 2.6006824e-08 3.3604918e-08 2.5025247e-08 1.9390307e-08 -388.95218 0 1084501 -388.95218 -388.95218 -4.8325176e-09 -2.5537601e-09 -6.9471788e-09 -4.9966138e-09 -388.95218 0 Loop time of 0.52961 on 1 procs for 573 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 = -388.951825861 -388.952181076 -388.952181076 Force two-norm initial, final = 0.252835 2.47864e-11 Force max component initial, final = 0.214996 8.42011e-12 Final line search alpha, max atom move = 1 8.42011e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44018 | 0.44018 | 0.44018 | 0.0 | 83.11 Neigh | 0.016697 | 0.016697 | 0.016697 | 0.0 | 3.15 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.15 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.14 Other | | 0.05516 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1084501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084501 -388.94845 -388.94845 28.508397 38.229109 -17.569863 64.865945 -388.94845 0 1084600 -388.94849 -388.94849 1.6044231 2.1444705 0.15276975 2.516029 -388.94849 0 1084700 -388.9485 -388.9485 0.17076581 0.17815625 0.28502348 0.049117706 -388.9485 0 1084800 -388.9485 -388.9485 0.026633787 0.023415283 -0.0011766055 0.057662684 -388.9485 0 1084900 -388.9485 -388.9485 5.7848694e-05 0.00043102724 -0.00029622684 3.874568e-05 -388.9485 0 1085000 -388.9485 -388.9485 -6.5709212e-09 1.3494006e-07 -4.4930677e-07 2.9465395e-07 -388.9485 0 1085014 -388.9485 -388.9485 -2.8653769e-08 -1.9976264e-07 -1.8710335e-07 3.0090468e-07 -388.9485 0 Loop time of 0.425598 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948452564 -388.948496242 -388.948496242 Force two-norm initial, final = 0.0962686 4.9399e-10 Force max component initial, final = 0.0786165 3.64695e-10 Final line search alpha, max atom move = 1 3.64695e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36379 | 0.36379 | 0.36379 | 0.0 | 85.48 Neigh | 0.0044427 | 0.0044427 | 0.0044427 | 0.0 | 1.04 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 3.01 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.0439 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1085014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085014 -388.95201 -388.95201 -22.707887 -20.392213 -1.8805418 -45.850907 -388.95201 0 1085100 -388.95204 -388.95204 2.7220431 1.2933614 4.9148107 1.9579571 -388.95204 0 1085200 -388.95204 -388.95204 -0.20200768 -0.74605565 -0.72238571 0.86241832 -388.95204 0 1085300 -388.95204 -388.95204 -0.35043249 -0.1564626 -0.45289497 -0.44193991 -388.95204 0 1085400 -388.95204 -388.95204 -0.0046037994 0.026210992 -0.064211746 0.024189356 -388.95204 0 1085500 -388.95204 -388.95204 0.00088889726 0.0012737068 0.00043667802 0.000956307 -388.95204 0 1085600 -388.95204 -388.95204 -1.0299087e-05 -8.4706722e-05 -0.00016915649 0.00022296596 -388.95204 0 1085700 -388.95204 -388.95204 -7.6805993e-07 2.6817278e-06 -5.7417556e-06 7.5584807e-07 -388.95204 0 1085800 -388.95204 -388.95204 9.9190783e-11 -1.2882239e-08 5.6853575e-09 7.4944538e-09 -388.95204 0 1085888 -388.95204 -388.95204 -4.0280211e-09 8.7764693e-10 -8.1337912e-09 -4.827919e-09 -388.95204 0 Loop time of 0.743461 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952008146 -388.952041276 -388.952041276 Force two-norm initial, final = 0.0643849 1.92594e-11 Force max component initial, final = 0.0555736 9.85811e-12 Final line search alpha, max atom move = 1 9.85811e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63088 | 0.63088 | 0.63088 | 0.0 | 84.86 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.69 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 3.05 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.14 Other | | 0.07618 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1085888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085888 -388.9648 -388.9648 -72.28965 -65.804067 10.896051 -161.96093 -388.9648 0 1085900 -388.96506 -388.96506 -3.0473828 0.47554684 -0.65525025 -8.962445 -388.96506 0 1086000 -388.96514 -388.96514 0.72957892 0.68660133 0.6854813 0.81665411 -388.96514 0 1086100 -388.96515 -388.96515 -0.061182895 -0.042147382 -0.067232564 -0.074168738 -388.96515 0 1086200 -388.96515 -388.96515 -0.004367914 -0.0032110823 -0.0078706081 -0.0020220517 -388.96515 0 1086300 -388.96515 -388.96515 -2.6854342e-05 -2.984162e-05 -2.5746707e-05 -2.49747e-05 -388.96515 0 1086355 -388.96515 -388.96515 -1.0179103e-05 -1.381089e-05 -3.4418608e-06 -1.3284557e-05 -388.96515 0 Loop time of 0.433268 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964802349 -388.96514519 -388.96514519 Force two-norm initial, final = 0.221616 2.36978e-08 Force max component initial, final = 0.196296 1.6737e-08 Final line search alpha, max atom move = 1 1.6737e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35157 | 0.35157 | 0.35157 | 0.0 | 81.14 Neigh | 0.023532 | 0.023532 | 0.023532 | 0.0 | 5.43 Comm | 0.013935 | 0.013935 | 0.013935 | 0.0 | 3.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04358 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086355 -388.99067 -388.99067 -106.98369 -61.678827 16.06353 -275.33578 -388.99067 0 1086400 -388.99152 -388.99152 1.1391349 19.447542 -18.949723 2.9195857 -388.99152 0 1086500 -388.9916 -388.9916 2.4745792 0.47969136 1.3746531 5.5693932 -388.9916 0 1086600 -388.9916 -388.9916 -0.86576819 0.874943 -2.6254197 -0.8468279 -388.9916 0 1086700 -388.9916 -388.9916 -0.50198585 -1.60308 0.67465483 -0.57753238 -388.9916 0 1086800 -388.9916 -388.9916 0.12531427 0.010809422 0.35056077 0.014572636 -388.9916 0 1086900 -388.9916 -388.9916 0.028833297 0.042763389 0.026797244 0.016939258 -388.9916 0 1086947 -388.9916 -388.9916 -0.01295778 -0.015486697 -0.009818943 -0.013567698 -388.9916 0 Loop time of 0.556317 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 = -388.990672201 -388.991600099 -388.991600099 Force two-norm initial, final = 0.357781 2.8045e-05 Force max component initial, final = 0.333655 1.87635e-05 Final line search alpha, max atom move = 1 1.87635e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45324 | 0.45324 | 0.45324 | 0.0 | 81.47 Neigh | 0.027617 | 0.027617 | 0.027617 | 0.0 | 4.96 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 3.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.13 Other | | 0.0566 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1086947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086947 -389.03072 -389.03072 -115.45381 -2.0836299 15.541709 -359.81952 -389.03072 0 1087000 -389.03219 -389.03219 75.535335 153.71061 14.362523 58.532868 -389.03219 0 1087100 -389.03228 -389.03228 0.39291415 4.2264235 -0.58059159 -2.4670895 -389.03228 0 1087200 -389.03229 -389.03229 -2.121449 0.79747575 -0.46233551 -6.6994873 -389.03229 0 1087300 -389.03229 -389.03229 0.085594114 -0.31116132 0.24596211 0.32198156 -389.03229 0 1087400 -389.03229 -389.03229 0.0024430677 -0.0091759607 0.052081032 -0.035575868 -389.03229 0 1087500 -389.03229 -389.03229 0.00061956585 -0.0023197974 0.00071463407 0.0034638609 -389.03229 0 1087600 -389.03229 -389.03229 -0.001011963 -0.0010157922 -0.0012231529 -0.00079694405 -389.03229 0 1087700 -389.03229 -389.03229 -3.4471544e-06 8.2391682e-06 8.73954e-06 -2.7320171e-05 -389.03229 0 1087800 -389.03229 -389.03229 -2.8399677e-08 -3.8089503e-08 -1.3481375e-08 -3.3628154e-08 -389.03229 0 1087803 -389.03229 -389.03229 3.2331048e-08 5.4369166e-08 1.0232871e-08 3.2391108e-08 -389.03229 0 Loop time of 0.77497 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 = -389.030721622 -389.032287567 -389.032287567 Force two-norm initial, final = 0.457555 7.90084e-11 Force max component initial, final = 0.435932 6.58535e-11 Final line search alpha, max atom move = 1 6.58535e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62674 | 0.62674 | 0.62674 | 0.0 | 80.87 Neigh | 0.043743 | 0.043743 | 0.043743 | 0.0 | 5.64 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 3.27 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.13 Other | | 0.07799 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1087803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087803 -389.08222 -389.08222 -102.88969 87.67345 15.973298 -412.31582 -389.08222 0 1087900 -389.08432 -389.08432 -4.010068 -0.56297513 5.8841178 -17.351347 -389.08432 0 1088000 -389.08435 -389.08435 -0.087396417 -0.20151962 -0.54114193 0.4804723 -389.08435 0 1088100 -389.08435 -389.08435 0.060648041 -0.11419494 0.19205939 0.10407968 -389.08435 0 1088200 -389.08435 -389.08435 -0.13813499 -0.14786198 -0.15322195 -0.11332103 -389.08435 0 1088300 -389.08435 -389.08435 0.0010243878 0.0005406659 0.0017123535 0.00082014397 -389.08435 0 1088400 -389.08435 -389.08435 1.7692769e-05 1.3562334e-05 1.9041007e-05 2.0474967e-05 -389.08435 0 1088500 -389.08435 -389.08435 7.0451267e-07 1.0107061e-06 6.9591923e-07 4.0691271e-07 -389.08435 0 1088580 -389.08435 -389.08435 2.3431573e-08 4.6235544e-09 1.3533666e-08 5.2137499e-08 -389.08435 0 Loop time of 0.718802 on 1 procs for 777 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082222804 -389.08435434 -389.08435434 Force two-norm initial, final = 0.537249 7.03291e-11 Force max component initial, final = 0.499403 6.3152e-11 Final line search alpha, max atom move = 1 6.3152e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59239 | 0.59239 | 0.59239 | 0.0 | 82.41 Neigh | 0.029685 | 0.029685 | 0.029685 | 0.0 | 4.13 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.14 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.13 Other | | 0.07311 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1088580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088580 -389.14089 -389.14089 -103.79245 145.07245 11.935033 -468.38484 -389.14089 0 1088600 -389.14333 -389.14333 18.701999 3.3866529 36.423176 16.296169 -389.14333 0 1088700 -389.14371 -389.14371 1.1688188 -2.5137222 4.1410235 1.8791552 -389.14371 0 1088800 -389.14371 -389.14371 -0.27777723 -0.035032117 -0.50198909 -0.29631049 -389.14371 0 1088900 -389.14371 -389.14371 0.0099386919 0.012930171 0.013820405 0.0030654994 -389.14371 0 1089000 -389.14371 -389.14371 9.0460703e-05 0.0017221569 0.0013312386 -0.0027820134 -389.14371 0 1089068 -389.14371 -389.14371 8.2711036e-05 0.00056886357 -2.3305906e-05 -0.00029742455 -389.14371 0 Loop time of 0.469156 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14088637 -389.143713141 -389.143713141 Force two-norm initial, final = 0.624779 7.79512e-07 Force max component initial, final = 0.567176 6.88612e-07 Final line search alpha, max atom move = 1 6.88612e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36971 | 0.36971 | 0.36971 | 0.0 | 78.80 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 8.10 Comm | 0.015509 | 0.015509 | 0.015509 | 0.0 | 3.31 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.13 Other | | 0.04524 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 84 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 : 1089068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089068 -389.2041 -389.2041 -158.17835 113.83519 -8.7769216 -579.59333 -389.2041 0 1089100 -389.20765 -389.20765 66.096102 131.59819 5.990755 60.699357 -389.20765 0 1089200 -389.20819 -389.20819 2.4398939 3.065111 2.5632266 1.6913441 -389.20819 0 1089300 -389.20822 -389.20822 -0.94849079 -1.9048093 -1.4260151 0.48535199 -389.20822 0 1089400 -389.20822 -389.20822 0.18191235 0.37000956 0.24355789 -0.067830407 -389.20822 0 1089500 -389.20822 -389.20822 0.034389731 0.06916405 -0.022801897 0.05680704 -389.20822 0 1089600 -389.20822 -389.20822 0.00023034436 0.01723366 -0.0082701102 -0.008272517 -389.20822 0 1089700 -389.20822 -389.20822 -0.0024597485 0.0069621015 -0.047565845 0.033224498 -389.20822 0 1089800 -389.20822 -389.20822 -0.0028217222 -0.002544171 -0.0029819519 -0.0029390437 -389.20822 0 1089900 -389.20822 -389.20822 -9.5175866e-06 9.5328284e-06 -3.9392183e-05 1.3065945e-06 -389.20822 0 1089912 -389.20822 -389.20822 -1.6846392e-07 -1.0901621e-07 -4.5825186e-08 -3.5055037e-07 -389.20822 0 Loop time of 0.749774 on 1 procs for 844 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204095677 -389.20822002 -389.20822002 Force two-norm initial, final = 0.750727 3.33538e-09 Force max component initial, final = 0.701666 9.21237e-10 Final line search alpha, max atom move = 1 9.21237e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61124 | 0.61124 | 0.61124 | 0.0 | 81.52 Neigh | 0.040192 | 0.040192 | 0.040192 | 0.0 | 5.36 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 3.18 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.13 Other | | 0.07335 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089912 -389.27347 -389.27347 -265.94097 13.324058 -42.704837 -768.44214 -389.27347 0 1090000 -389.27991 -389.27991 -1.99343 3.938242 -8.0639169 -1.8546152 -389.27991 0 1090100 -389.28001 -389.28001 0.74995501 0.84236959 0.63690918 0.77058626 -389.28001 0 1090200 -389.28002 -389.28002 -0.017259937 -0.0011426059 -0.20098627 0.15034907 -389.28002 0 1090300 -389.28002 -389.28002 0.0086880819 0.062247396 -0.054931586 0.018748436 -389.28002 0 1090335 -389.28002 -389.28002 -0.00081157533 -0.016256996 -0.0063307618 0.020153032 -389.28002 0 Loop time of 0.413695 on 1 procs for 423 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 = -389.273474263 -389.280016791 -389.280016791 Force two-norm initial, final = 0.970212 3.5621e-05 Force max component initial, final = 0.929974 2.43894e-05 Final line search alpha, max atom move = 1 2.43894e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31807 | 0.31807 | 0.31807 | 0.0 | 76.88 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 10.34 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 3.38 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.13 Other | | 0.03829 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090335 -389.35375 -389.35375 -356.96263 -46.232428 -54.325032 -970.33043 -389.35375 0 1090400 -389.36257 -389.36257 -40.923358 -132.20702 -55.117719 64.554664 -389.36257 0 1090500 -389.36322 -389.36322 -1.085674 26.838488 3.3258055 -33.421316 -389.36322 0 1090600 -389.36324 -389.36324 3.9574161 4.5485284 2.5538453 4.7698745 -389.36324 0 1090700 -389.36324 -389.36324 0.10543025 0.14436759 0.12416995 0.047753222 -389.36324 0 1090800 -389.36324 -389.36324 0.0017815586 0.013464544 -0.00077733217 -0.0073425359 -389.36324 0 1090900 -389.36324 -389.36324 9.4440403e-05 0.00041536191 -0.00071917875 0.00058713805 -389.36324 0 1091000 -389.36324 -389.36324 -1.472804e-05 3.0143257e-06 -1.653038e-05 -3.0668065e-05 -389.36324 0 1091100 -389.36324 -389.36324 6.7022437e-08 9.363283e-08 2.9206426e-07 -1.8462978e-07 -389.36324 0 1091200 -389.36324 -389.36324 -1.1140515e-09 -5.9807355e-10 -6.0494366e-10 -2.1391374e-09 -389.36324 0 1091241 -389.36324 -389.36324 2.8788576e-09 1.8861571e-09 -1.4409025e-11 6.7648246e-09 -389.36324 0 Loop time of 0.878326 on 1 procs for 906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353753938 -389.363242502 -389.363242502 Force two-norm initial, final = 1.2171 8.72648e-12 Force max component initial, final = 1.17368 8.18248e-12 Final line search alpha, max atom move = 1 8.18248e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69527 | 0.69527 | 0.69527 | 0.0 | 79.16 Neigh | 0.069156 | 0.069156 | 0.069156 | 0.0 | 7.87 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 3.29 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.12 Other | | 0.08376 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 162 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 : 1091241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091241 -389.44664 -389.44664 -381.70626 -33.520637 -34.091888 -1077.5063 -389.44664 0 1091300 -389.45668 -389.45668 4.5283264 -70.212546 21.893301 61.904225 -389.45668 0 1091400 -389.45749 -389.45749 35.039541 60.882671 3.0090828 41.226868 -389.45749 0 1091500 -389.45757 -389.45757 -3.0911814 -0.45672109 -4.2947833 -4.5220398 -389.45757 0 1091600 -389.45757 -389.45757 -4.4114074 -5.1365555 -6.5777183 -1.5199486 -389.45757 0 1091700 -389.45757 -389.45757 -0.41864304 -0.73935265 -0.39611261 -0.12046387 -389.45757 0 1091800 -389.45757 -389.45757 -0.3024482 -0.25303295 -0.088979546 -0.56533211 -389.45757 0 1091900 -389.45757 -389.45757 -0.76184216 -0.83203412 -0.4449382 -1.0085542 -389.45757 0 1092000 -389.45757 -389.45757 0.0020046861 0.012978145 -0.04702269 0.040058603 -389.45757 0 1092100 -389.45757 -389.45757 0.0030393605 0.0013057559 0.010827341 -0.0030150157 -389.45757 0 1092200 -389.45757 -389.45757 -5.787728e-05 -1.9177475e-05 -7.183281e-05 -8.2621556e-05 -389.45757 0 1092300 -389.45757 -389.45757 1.011837e-08 -7.5770274e-08 2.5038817e-08 8.1086566e-08 -389.45757 0 1092400 -389.45757 -389.45757 2.9824912e-10 -9.1426515e-10 1.9938929e-09 -1.8488035e-10 -389.45757 0 1092413 -389.45757 -389.45757 1.7411709e-09 3.0353123e-09 1.6371727e-09 5.5102761e-10 -389.45757 0 Loop time of 1.10075 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 = -389.44664352 -389.457573571 -389.457573571 Force two-norm initial, final = 1.34555 5.88995e-12 Force max component initial, final = 1.30241 3.66595e-12 Final line search alpha, max atom move = 1 3.66595e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88113 | 0.88113 | 0.88113 | 0.0 | 80.05 Neigh | 0.077356 | 0.077356 | 0.077356 | 0.0 | 7.03 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 3.23 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.12 Other | | 0.1051 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 184 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092413 -389.5457 -389.5457 -364.8133 -29.166651 -10.267265 -1055.006 -389.5457 0 1092500 -389.55545 -389.55545 -9.9931534 -5.28731 -5.2603521 -19.431798 -389.55545 0 1092600 -389.55579 -389.55579 -4.8153978 -7.1254776 -18.587365 11.266649 -389.55579 0 1092700 -389.5558 -389.5558 0.29471577 0.22067404 0.29581754 0.36765574 -389.5558 0 1092800 -389.5558 -389.5558 -0.0073421478 -0.048894001 0.0069260093 0.019941549 -389.5558 0 1092900 -389.5558 -389.5558 -0.00059874047 -0.00038266237 -0.00016163108 -0.001251928 -389.5558 0 1093000 -389.5558 -389.5558 5.9427413e-05 9.950097e-05 7.8516968e-05 2.6430165e-07 -389.5558 0 1093058 -389.5558 -389.5558 5.1499724e-09 1.2216485e-06 -1.1302481e-05 1.0096282e-05 -389.5558 0 Loop time of 0.635108 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545704554 -389.55579849 -389.55579849 Force two-norm initial, final = 1.31771 1.8807e-08 Force max component initial, final = 1.27431 1.3644e-08 Final line search alpha, max atom move = 1 1.3644e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4875 | 0.4875 | 0.4875 | 0.0 | 76.76 Neigh | 0.066166 | 0.066166 | 0.066166 | 0.0 | 10.42 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 3.38 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.13 Other | | 0.059 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 150 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 : 1093058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093058 -389.63938 -389.63938 -337.52541 -84.276467 2.3217085 -930.62146 -389.63938 0 1093100 -389.64666 -389.64666 -4.4173144 -8.6582416 7.0478369 -11.641539 -389.64666 0 1093200 -389.64713 -389.64713 6.3225185 11.386587 2.7822902 4.7986782 -389.64713 0 1093300 -389.64714 -389.64714 -1.4482907 -4.1085148 0.1193716 -0.35572891 -389.64714 0 1093400 -389.64714 -389.64714 -0.73226014 -0.084122738 -1.0119297 -1.1007279 -389.64714 0 1093500 -389.64714 -389.64714 0.054800349 0.058533413 0.060643081 0.045224552 -389.64714 0 1093600 -389.64714 -389.64714 -0.0018732365 -0.0030207204 -0.00035360922 -0.0022453799 -389.64714 0 1093700 -389.64714 -389.64714 -0.001684096 -0.00077396883 -0.001944637 -0.0023336822 -389.64714 0 1093800 -389.64714 -389.64714 1.9328429e-06 3.8561767e-06 3.7887453e-06 -1.8463933e-06 -389.64714 0 1093843 -389.64714 -389.64714 -2.3177177e-07 -3.6795724e-07 -1.3373556e-07 -1.9362252e-07 -389.64714 0 Loop time of 0.734227 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 = -389.639383379 -389.647138099 -389.647138099 Force two-norm initial, final = 1.16911 8.28299e-10 Force max component initial, final = 1.12336 4.43907e-10 Final line search alpha, max atom move = 1 4.43907e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58912 | 0.58912 | 0.58912 | 0.0 | 80.24 Neigh | 0.047523 | 0.047523 | 0.047523 | 0.0 | 6.47 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 3.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.13 Other | | 0.07235 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 108 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 : 1093843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093843 -389.71544 -389.71544 -288.94883 -161.78147 24.957582 -730.0226 -389.71544 0 1093900 -389.71991 -389.71991 -3.2518082 18.409565 -15.363091 -12.801899 -389.71991 0 1094000 -389.7201 -389.7201 5.3056088 9.7060191 -5.3100199 11.520827 -389.7201 0 1094100 -389.72011 -389.72011 -0.56365331 -2.4930871 -0.12775543 0.92988263 -389.72011 0 1094200 -389.72011 -389.72011 -0.039542026 -0.092524659 -0.0056361003 -0.02046532 -389.72011 0 1094300 -389.72011 -389.72011 -4.6290681e-05 0.0019180363 -0.0011479289 -0.00090897942 -389.72011 0 1094400 -389.72011 -389.72011 -3.1640612e-07 -2.0217697e-07 -1.8836056e-07 -5.5868084e-07 -389.72011 0 1094438 -389.72011 -389.72011 4.0826535e-08 5.8713875e-08 7.3222679e-08 -9.4569475e-09 -389.72011 0 Loop time of 0.577263 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.71544097 -389.720105961 -389.720105961 Force two-norm initial, final = 0.936139 3.60782e-10 Force max component initial, final = 0.880767 8.83068e-11 Final line search alpha, max atom move = 1 8.83068e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45111 | 0.45111 | 0.45111 | 0.0 | 78.15 Neigh | 0.05164 | 0.05164 | 0.05164 | 0.0 | 8.95 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 3.33 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05449 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094438 -389.76263 -389.76263 -210.11706 -226.7985 69.461258 -473.01395 -389.76263 0 1094500 -389.76436 -389.76436 -10.831891 -27.40263 -10.278483 5.185441 -389.76436 0 1094600 -389.76443 -389.76443 -2.8339201 3.1348174 -9.9542759 -1.6823016 -389.76443 0 1094700 -389.76444 -389.76444 0.11398982 -1.873159 2.4926887 -0.27756017 -389.76444 0 1094800 -389.76444 -389.76444 0.56917977 1.1778752 0.32582109 0.20384307 -389.76444 0 1094900 -389.76444 -389.76444 0.11236445 -0.11642945 0.19021449 0.26330832 -389.76444 0 1095000 -389.76444 -389.76444 0.024496618 0.052640094 -0.0097712272 0.030620988 -389.76444 0 1095100 -389.76444 -389.76444 0.002452669 0.0042643288 0.0023450201 0.00074865805 -389.76444 0 1095200 -389.76444 -389.76444 1.7222179e-05 0.00015387251 -4.8907641e-05 -5.3298327e-05 -389.76444 0 1095213 -389.76444 -389.76444 -0.00010723057 -5.0338579e-05 -0.00016090335 -0.00011044979 -389.76444 0 Loop time of 0.742146 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 = -389.762627166 -389.764440352 -389.764440352 Force two-norm initial, final = 0.657065 2.51491e-07 Force max component initial, final = 0.570465 1.93989e-07 Final line search alpha, max atom move = 1 1.93989e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58311 | 0.58311 | 0.58311 | 0.0 | 78.57 Neigh | 0.063047 | 0.063047 | 0.063047 | 0.0 | 8.50 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 3.30 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.12 Other | | 0.07047 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095213 -389.77429 -389.77429 -113.55879 -273.43524 120.25315 -187.49428 -389.77429 0 1095300 -389.77452 -389.77452 -1.7958832 -12.480828 4.8705782 2.2225999 -389.77452 0 1095400 -389.77452 -389.77452 2.6210228 5.042588 2.6431246 0.17735575 -389.77452 0 1095500 -389.77453 -389.77453 -0.54100305 -0.48231787 -1.6098752 0.46918391 -389.77453 0 1095600 -389.77453 -389.77453 0.61247317 0.70552655 0.49642945 0.63546351 -389.77453 0 1095700 -389.77453 -389.77453 -0.020686829 -0.075760391 0.17217352 -0.15847361 -389.77453 0 1095800 -389.77453 -389.77453 -0.058945073 -0.14479683 -0.097608749 0.065570363 -389.77453 0 1095900 -389.77453 -389.77453 0.035287453 0.034432056 0.035550513 0.035879789 -389.77453 0 1096000 -389.77453 -389.77453 0.00010461655 0.00054554882 -0.0003571616 0.00012546242 -389.77453 0 1096100 -389.77453 -389.77453 5.3932122e-06 6.4212599e-07 -2.7650256e-06 1.8302536e-05 -389.77453 0 1096200 -389.77453 -389.77453 1.2772819e-08 9.4414062e-09 1.7006478e-08 1.1870572e-08 -389.77453 0 1096211 -389.77453 -389.77453 -3.5217672e-09 5.4838423e-09 -2.6397889e-09 -1.3409355e-08 -389.77453 0 Loop time of 0.94303 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.774294603 -389.774525354 -389.774525354 Force two-norm initial, final = 0.427802 2.41106e-11 Force max component initial, final = 0.329684 1.61672e-11 Final line search alpha, max atom move = 1 1.61672e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78042 | 0.78042 | 0.78042 | 0.0 | 82.76 Neigh | 0.035929 | 0.035929 | 0.035929 | 0.0 | 3.81 Comm | 0.029516 | 0.029516 | 0.029516 | 0.0 | 3.13 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.13 Other | | 0.0957 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1096211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096211 -389.75157 -389.75157 -9.7844832 -291.85329 160.31572 102.18412 -389.75157 0 1096300 -389.75181 -389.75181 -0.39375963 3.0677769 -1.8272613 -2.4217945 -389.75181 0 1096400 -389.75182 -389.75182 -0.20093096 -0.26304943 -0.10721485 -0.23252861 -389.75182 0 1096500 -389.75182 -389.75182 -6.9710084e-05 -0.00077778319 0.00023263376 0.00033601917 -389.75182 0 1096600 -389.75182 -389.75182 -1.8070321e-05 4.624811e-05 -8.4045252e-05 -1.6413821e-05 -389.75182 0 1096628 -389.75182 -389.75182 -9.7913034e-09 -6.6365282e-07 6.6807387e-07 -3.3794957e-08 -389.75182 0 Loop time of 0.369372 on 1 procs for 417 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 = -389.75157207 -389.751816336 -389.751816336 Force two-norm initial, final = 0.424502 1.68948e-09 Force max component initial, final = 0.351846 8.05291e-10 Final line search alpha, max atom move = 1 8.05291e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30855 | 0.30855 | 0.30855 | 0.0 | 83.53 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 3.16 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 3.10 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.13 Other | | 0.03713 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1096628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096628 -389.70291 -389.70291 93.081015 -269.09643 183.3479 364.99158 -389.70291 0 1096700 -389.70427 -389.70427 -3.7541219 3.0142138 -7.4414886 -6.8350908 -389.70427 0 1096800 -389.70429 -389.70429 0.41825102 3.5637589 -2.5195455 0.21053973 -389.70429 0 1096900 -389.70429 -389.70429 -0.11451919 -0.18152868 -0.021865053 -0.14016382 -389.70429 0 1097000 -389.70429 -389.70429 0.0062418684 -0.023471612 0.074253892 -0.032056675 -389.70429 0 1097100 -389.70429 -389.70429 0.017749511 0.020566044 0.0076259013 0.025056588 -389.70429 0 1097200 -389.70429 -389.70429 0.00098067318 -0.0063880064 0.01040321 -0.001073184 -389.70429 0 1097300 -389.70429 -389.70429 0.00073372613 0.0012296977 0.00024742306 0.00072405765 -389.70429 0 1097400 -389.70429 -389.70429 -4.5954975e-07 -1.013403e-06 7.168795e-08 -4.3693422e-07 -389.70429 0 1097470 -389.70429 -389.70429 1.7977874e-08 2.3584838e-08 2.5352039e-08 4.9967444e-09 -389.70429 0 Loop time of 0.730747 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 = -389.702912256 -389.704292305 -389.704292305 Force two-norm initial, final = 0.608353 5.81232e-11 Force max component initial, final = 0.44002 3.05636e-11 Final line search alpha, max atom move = 1 3.05636e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60816 | 0.60816 | 0.60816 | 0.0 | 83.22 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.62 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.15 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.13 Other | | 0.07205 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1097470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097470 -389.64076 -389.64076 180.81528 -205.87517 189.70766 558.61334 -389.64076 0 1097500 -389.64324 -389.64324 -123.83515 -168.34823 -143.88091 -59.276322 -389.64324 0 1097600 -389.64348 -389.64348 2.4121544 3.0086054 2.2129933 2.0148647 -389.64348 0 1097700 -389.64348 -389.64348 0.5025192 -0.49976313 1.4161349 0.59118583 -389.64348 0 1097800 -389.64348 -389.64348 0.61785345 -0.010683438 0.26480768 1.5994361 -389.64348 0 1097900 -389.64348 -389.64348 -0.069147487 0.035283872 0.027013714 -0.26974005 -389.64348 0 1098000 -389.64348 -389.64348 0.0026587637 0.0024732821 0.00070958965 0.0047934195 -389.64348 0 1098017 -389.64348 -389.64348 -0.0030309031 -0.0042615667 -0.0030468185 -0.0017843242 -389.64348 0 Loop time of 0.501582 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640760924 -389.643482218 -389.643482218 Force two-norm initial, final = 0.780812 9.36709e-06 Force max component initial, final = 0.673535 5.14041e-06 Final line search alpha, max atom move = 1 5.14041e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40651 | 0.40651 | 0.40651 | 0.0 | 81.04 Neigh | 0.029415 | 0.029415 | 0.029415 | 0.0 | 5.86 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.04885 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1098017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098017 -389.57733 -389.57733 238.76542 -117.13738 183.18342 650.25023 -389.57733 0 1098100 -389.58075 -389.58075 -1.7275652 -3.1109018 2.8393034 -4.9110971 -389.58075 0 1098200 -389.58078 -389.58078 -0.44604459 -0.37341521 -0.7899654 -0.17475317 -389.58078 0 1098300 -389.58078 -389.58078 -0.89837031 -0.36259338 -1.2003491 -1.1321685 -389.58078 0 1098400 -389.58078 -389.58078 0.052531827 -0.062557372 0.15179006 0.068362792 -389.58078 0 1098500 -389.58078 -389.58078 0.014273658 0.010165132 0.018053411 0.01460243 -389.58078 0 1098600 -389.58078 -389.58078 0.0023084726 0.0039124272 0.00092676158 0.0020862291 -389.58078 0 1098700 -389.58078 -389.58078 1.853291e-05 5.4998592e-06 4.2005472e-05 8.0933979e-06 -389.58078 0 1098800 -389.58078 -389.58078 2.3400726e-07 4.3935249e-07 2.4159085e-08 2.3851019e-07 -389.58078 0 1098900 -389.58078 -389.58078 -4.4158367e-09 -3.1613667e-10 -7.6689168e-09 -5.2624568e-09 -389.58078 0 1098904 -389.58078 -389.58078 -3.0510123e-09 -8.6529156e-09 1.7623098e-09 -2.262431e-09 -389.58078 0 Loop time of 0.819031 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 = -389.577330764 -389.5807836 -389.5807836 Force two-norm initial, final = 0.857354 1.36739e-11 Force max component initial, final = 0.784226 1.04402e-11 Final line search alpha, max atom move = 1 1.04402e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67406 | 0.67406 | 0.67406 | 0.0 | 82.30 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 4.41 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 3.14 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.13 Other | | 0.08187 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1098904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098904 -389.52166 -389.52166 265.55499 -20.328107 166.96306 650.03002 -389.52166 0 1099000 -389.525 -389.525 1.3192363 -10.062022 10.557294 3.4624372 -389.525 0 1099100 -389.52505 -389.52505 4.0979346 -3.9993235 7.8615799 8.4315473 -389.52505 0 1099200 -389.52505 -389.52505 -0.34277408 -0.2639436 -0.39006151 -0.37431712 -389.52505 0 1099300 -389.52505 -389.52505 -0.32789381 -0.2496664 -0.18425956 -0.54975547 -389.52505 0 1099400 -389.52505 -389.52505 0.069884019 -0.15097182 0.21518183 0.14544205 -389.52505 0 1099500 -389.52505 -389.52505 0.031100248 -0.013638953 0.03931422 0.067625479 -389.52505 0 1099600 -389.52505 -389.52505 0.0010287519 0.0019700225 0.0014733729 -0.00035713975 -389.52505 0 1099700 -389.52505 -389.52505 -1.295387e-05 -4.8858189e-05 6.6219364e-06 3.3746437e-06 -389.52505 0 1099800 -389.52505 -389.52505 -7.3198981e-08 -1.0094231e-07 -9.1196169e-08 -2.7458468e-08 -389.52505 0 Loop time of 0.834063 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521658189 -389.525053313 -389.525053313 Force two-norm initial, final = 0.839354 1.69294e-10 Force max component initial, final = 0.784229 1.2183e-10 Final line search alpha, max atom move = 1 1.2183e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66212 | 0.66212 | 0.66212 | 0.0 | 79.38 Neigh | 0.062083 | 0.062083 | 0.062083 | 0.0 | 7.44 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 3.32 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.12 Other | | 0.08096 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099800 -389.47924 -389.47924 260.2866 49.568807 138.75039 592.54061 -389.47924 0 1099900 -389.48201 -389.48201 2.5127853 2.9354854 2.7905666 1.8123039 -389.48201 0 1100000 -389.48202 -389.48202 0.5585161 0.67404106 0.53745982 0.46404742 -389.48202 0 1100100 -389.48202 -389.48202 -0.08797761 -0.34126396 -0.11788975 0.19522088 -389.48202 0 1100200 -389.48202 -389.48202 -0.0039664276 -0.0008932269 0.0044963557 -0.015502412 -389.48202 0 1100300 -389.48202 -389.48202 -0.00058527418 0.002788922 0.001711279 -0.0062560236 -389.48202 0 1100335 -389.48202 -389.48202 0.00010883797 2.4646969e-05 -3.3051197e-05 0.00033491814 -389.48202 0 Loop time of 0.497489 on 1 procs for 535 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 = -389.479242794 -389.482022061 -389.482022061 Force two-norm initial, final = 0.761675 6.16573e-07 Force max component initial, final = 0.715147 4.04238e-07 Final line search alpha, max atom move = 1 4.04238e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40366 | 0.40366 | 0.40366 | 0.0 | 81.14 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 5.38 Comm | 0.016142 | 0.016142 | 0.016142 | 0.0 | 3.24 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.13 Other | | 0.05018 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1100335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100335 -389.45167 -389.45167 212.84837 51.636768 97.662326 489.24603 -389.45167 0 1100400 -389.45345 -389.45345 -3.9855735 -11.096302 -24.333997 23.473579 -389.45345 0 1100500 -389.45349 -389.45349 -0.4791147 1.0388998 -1.4221523 -1.0540916 -389.45349 0 1100600 -389.45349 -389.45349 -0.90617657 -0.46392144 -1.1930642 -1.0615441 -389.45349 0 1100700 -389.45349 -389.45349 0.21468147 -0.019612357 0.43989428 0.22376248 -389.45349 0 1100800 -389.45349 -389.45349 -0.26002816 0.010137098 -0.42901985 -0.36120173 -389.45349 0 1100900 -389.45349 -389.45349 0.00031649463 0.012764116 -0.048951109 0.037136477 -389.45349 0 1101000 -389.45349 -389.45349 0.0018749774 -0.00038738331 0.0018059222 0.0042063933 -389.45349 0 1101100 -389.45349 -389.45349 2.4655798e-05 3.0622052e-05 4.0862317e-05 2.4830256e-06 -389.45349 0 1101200 -389.45349 -389.45349 9.3784441e-08 -5.4654413e-07 2.3627745e-07 5.9162001e-07 -389.45349 0 1101278 -389.45349 -389.45349 2.8087138e-08 4.2901452e-08 2.1374426e-08 1.9985536e-08 -389.45349 0 Loop time of 0.882824 on 1 procs for 943 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451665016 -389.453494353 -389.453494353 Force two-norm initial, final = 0.623757 6.29737e-11 Force max component initial, final = 0.590706 5.18131e-11 Final line search alpha, max atom move = 1 5.18131e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72597 | 0.72597 | 0.72597 | 0.0 | 82.23 Neigh | 0.039197 | 0.039197 | 0.039197 | 0.0 | 4.44 Comm | 0.027827 | 0.027827 | 0.027827 | 0.0 | 3.15 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.13 Other | | 0.08849 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1101278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101278 -389.43678 -389.43678 156.73527 40.262687 58.538152 371.40498 -389.43678 0 1101300 -389.4376 -389.4376 3.2057687 -3.7627675 3.8495745 9.530499 -389.4376 0 1101400 -389.43775 -389.43775 1.1765003 2.0925643 3.9361917 -2.4992551 -389.43775 0 1101500 -389.43775 -389.43775 -0.056957565 0.1039169 -0.16391789 -0.11087171 -389.43775 0 1101600 -389.43775 -389.43775 0.099911079 0.091485319 0.21605665 -0.0078087356 -389.43775 0 1101651 -389.43775 -389.43775 -0.0037119256 0.01121885 0.011751443 -0.03410607 -389.43775 0 Loop time of 0.34719 on 1 procs for 373 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436778006 -389.437753868 -389.437753868 Force two-norm initial, final = 0.468013 4.60222e-05 Force max component initial, final = 0.448572 4.11929e-05 Final line search alpha, max atom move = 1 4.11929e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27759 | 0.27759 | 0.27759 | 0.0 | 79.95 Neigh | 0.024448 | 0.024448 | 0.024448 | 0.0 | 7.04 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 3.23 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.0334 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1101651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101651 -389.43106 -389.43106 104.91157 30.951014 31.334287 252.44942 -389.43106 0 1101700 -389.43141 -389.43141 10.703184 1.0365534 18.600601 12.472397 -389.43141 0 1101800 -389.43144 -389.43144 -2.749751 -6.0708686 -2.5115111 0.33312686 -389.43144 0 1101900 -389.43145 -389.43145 0.5420134 -0.59216347 0.97906878 1.2391349 -389.43145 0 1102000 -389.43145 -389.43145 -0.3120757 -0.2531779 -0.36796929 -0.31507992 -389.43145 0 1102100 -389.43145 -389.43145 0.0074058782 0.0011829312 -0.0026878961 0.0237226 -389.43145 0 1102175 -389.43145 -389.43145 0.0012241616 0.0010856131 0.001634002 0.00095286965 -389.43145 0 Loop time of 0.473171 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431064994 -389.431446213 -389.431446213 Force two-norm initial, final = 0.314677 2.87781e-06 Force max component initial, final = 0.304975 1.97433e-06 Final line search alpha, max atom move = 1 1.97433e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38436 | 0.38436 | 0.38436 | 0.0 | 81.23 Neigh | 0.027351 | 0.027351 | 0.027351 | 0.0 | 5.78 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 3.17 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.12 Other | | 0.04576 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 61 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 : 1102175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102175 -389.43146 -389.43146 55.840181 21.062452 12.694686 133.7634 -389.43146 0 1102200 -389.43151 -389.43151 -38.167825 -33.850278 -72.044556 -8.6086408 -389.43151 0 1102300 -389.43153 -389.43153 0.074079732 -0.2740332 -0.19023828 0.68651068 -389.43153 0 1102400 -389.43153 -389.43153 -0.28444133 0.060351901 -0.60155735 -0.31211854 -389.43153 0 1102500 -389.43153 -389.43153 0.33540452 0.51764086 0.20565543 0.28291726 -389.43153 0 1102600 -389.43153 -389.43153 0.056805063 0.092192186 -0.039223833 0.11744684 -389.43153 0 1102700 -389.43153 -389.43153 0.008110221 0.01155101 0.0080648123 0.0047148407 -389.43153 0 1102800 -389.43153 -389.43153 5.117334e-05 -0.00010176643 0.000204169 5.1117449e-05 -389.43153 0 1102889 -389.43153 -389.43153 -2.3553607e-06 -7.5547992e-05 0.00012436801 -5.5886102e-05 -389.43153 0 Loop time of 0.613274 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431461994 -389.431532494 -389.431532494 Force two-norm initial, final = 0.165118 1.94675e-07 Force max component initial, final = 0.161621 1.50283e-07 Final line search alpha, max atom move = 1 1.50283e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51138 | 0.51138 | 0.51138 | 0.0 | 83.39 Neigh | 0.019969 | 0.019969 | 0.019969 | 0.0 | 3.26 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 3.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.13 Other | | 0.06166 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1102889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102889 -389.43769 -389.43769 9.2760236 17.231542 -5.115562 15.712091 -389.43769 0 1102900 -389.43774 -389.43774 -3.8423578 -2.5923678 -6.9355395 -1.9991663 -389.43774 0 1103000 -389.43774 -389.43774 0.035787731 -0.035454883 0.073059308 0.069758769 -389.43774 0 1103029 -389.43774 -389.43774 0.031228921 0.060584892 0.014254628 0.018847241 -389.43774 0 Loop time of 0.124284 on 1 procs for 140 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437693107 -389.43773973 -389.43773973 Force two-norm initial, final = 0.0442199 7.91445e-05 Force max component initial, final = 0.0208219 7.32082e-05 Final line search alpha, max atom move = 1 7.32082e-05 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10384 | 0.10384 | 0.10384 | 0.0 | 83.55 Neigh | 0.0038624 | 0.0038624 | 0.0038624 | 0.0 | 3.11 Comm | 0.003854 | 0.003854 | 0.003854 | 0.0 | 3.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.14 Other | | 0.01251 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1103029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103029 -389.45208 -389.45208 -33.761391 18.276571 -28.666907 -90.893837 -389.45208 0 1103100 -389.45237 -389.45237 5.6004488 7.2812092 5.2280217 4.2921157 -389.45237 0 1103200 -389.45237 -389.45237 -0.29654542 -0.31736483 -0.29446103 -0.27781041 -389.45237 0 1103300 -389.45237 -389.45237 -0.022966722 -0.020850158 -0.025340381 -0.022709627 -389.45237 0 1103400 -389.45237 -389.45237 0.003223404 0.0039860001 0.00032254081 0.0053616711 -389.45237 0 1103500 -389.45237 -389.45237 -3.3896345e-06 -3.6842644e-06 -2.4673815e-06 -4.0172577e-06 -389.45237 0 1103600 -389.45237 -389.45237 4.1926226e-09 1.1800877e-08 1.2150854e-08 -1.1373863e-08 -389.45237 0 1103628 -389.45237 -389.45237 6.2185867e-09 5.2274043e-09 5.3731398e-09 8.0552158e-09 -389.45237 0 Loop time of 0.552081 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 = -389.452077564 -389.452374335 -389.452374335 Force two-norm initial, final = 0.137805 1.60695e-11 Force max component initial, final = 0.109832 9.73349e-12 Final line search alpha, max atom move = 1 9.73349e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45883 | 0.45883 | 0.45883 | 0.0 | 83.11 Neigh | 0.018927 | 0.018927 | 0.018927 | 0.0 | 3.43 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 3.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.13 Other | | 0.05621 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1103628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103628 -389.47692 -389.47692 -78.141947 9.054566 -61.129099 -182.35131 -389.47692 0 1103700 -389.47767 -389.47767 -2.7971927 -3.8846387 -0.84917965 -3.6577596 -389.47767 0 1103800 -389.47768 -389.47768 0.60569981 1.8598974 -0.5392505 0.49645251 -389.47768 0 1103900 -389.47769 -389.47769 0.39508564 1.1831781 0.016971068 -0.014892245 -389.47769 0 1104000 -389.47769 -389.47769 0.0070092076 -0.062421006 0.070196511 0.013252117 -389.47769 0 1104100 -389.47769 -389.47769 -0.006176076 -7.2682262e-05 0.003022852 -0.021478398 -389.47769 0 1104200 -389.47769 -389.47769 -0.00069059963 -0.001173191 1.4840082e-05 -0.00091344791 -389.47769 0 1104300 -389.47769 -389.47769 -5.5671256e-07 -2.6528909e-06 4.5980075e-06 -3.6152544e-06 -389.47769 0 1104400 -389.47769 -389.47769 8.8667967e-10 -6.1742269e-09 3.9253557e-09 4.9089102e-09 -389.47769 0 1104496 -389.47769 -389.47769 -2.4186164e-09 -3.6743759e-10 -5.7379804e-09 -1.1504312e-09 -389.47769 0 Loop time of 0.795856 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 = -389.476924697 -389.477685231 -389.477685231 Force two-norm initial, final = 0.257219 9.89606e-12 Force max component initial, final = 0.220328 6.93203e-12 Final line search alpha, max atom move = 1 6.93203e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65693 | 0.65693 | 0.65693 | 0.0 | 82.54 Neigh | 0.03099 | 0.03099 | 0.03099 | 0.0 | 3.89 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 3.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.14 Other | | 0.08125 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1104496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104496 -389.51289 -389.51289 -118.90257 -3.1049259 -95.632123 -257.97067 -389.51289 0 1104500 -389.51376 -389.51376 -69.64048 39.131953 89.022503 -337.0759 -389.51376 0 1104600 -389.51421 -389.51421 2.3328323 -0.58746123 3.6265409 3.9594172 -389.51421 0 1104700 -389.51421 -389.51421 0.043224924 -0.54274226 1.2204321 -0.54801507 -389.51421 0 1104800 -389.51421 -389.51421 -0.0098338338 -0.11909164 -0.025189303 0.11477944 -389.51421 0 1104900 -389.51421 -389.51421 0.009209667 0.023479423 0.00056450573 0.0035850725 -389.51421 0 1105000 -389.51421 -389.51421 -4.4784038e-06 -4.1758833e-06 -4.8370179e-06 -4.4223103e-06 -389.51421 0 1105094 -389.51421 -389.51421 -3.3645502e-09 -5.237053e-09 -9.7314818e-09 4.8748841e-09 -389.51421 0 Loop time of 0.570604 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51288927 -389.514211314 -389.514211314 Force two-norm initial, final = 0.361414 3.3264e-11 Force max component initial, final = 0.311647 1.17542e-11 Final line search alpha, max atom move = 1 1.17542e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46388 | 0.46388 | 0.46388 | 0.0 | 81.30 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 5.09 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 3.24 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.13 Other | | 0.05832 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1105094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105094 -389.558 -389.558 -126.73075 40.598159 -117.56513 -303.22528 -389.558 0 1105100 -389.55924 -389.55924 31.578275 18.563008 -3.7989919 79.970808 -389.55924 0 1105200 -389.55969 -389.55969 -10.468641 -5.0915842 -15.569068 -10.745272 -389.55969 0 1105300 -389.55971 -389.55971 0.30338099 0.39925628 0.10526408 0.40562261 -389.55971 0 1105400 -389.55971 -389.55971 -0.54155128 -1.6531454 0.1376918 -0.10920017 -389.55971 0 1105500 -389.55971 -389.55971 0.0082318253 -0.02913196 0.02588619 0.027941245 -389.55971 0 1105600 -389.55971 -389.55971 0.0063217615 0.0062259595 0.002332976 0.010406349 -389.55971 0 1105700 -389.55971 -389.55971 0.00026396641 0.00019633589 0.00033268855 0.00026287478 -389.55971 0 1105800 -389.55971 -389.55971 -2.5637043e-06 -2.4274618e-06 -2.5118481e-06 -2.7518029e-06 -389.55971 0 1105900 -389.55971 -389.55971 1.0658734e-07 2.219562e-08 2.0678083e-07 9.0785565e-08 -389.55971 0 1105902 -389.55971 -389.55971 5.4656385e-09 -8.2919874e-09 -5.0253158e-09 2.9714219e-08 -389.55971 0 Loop time of 0.730444 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 = -389.557996897 -389.559708641 -389.559708641 Force two-norm initial, final = 0.427022 4.343e-11 Force max component initial, final = 0.366239 3.58882e-11 Final line search alpha, max atom move = 1 3.58882e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59346 | 0.59346 | 0.59346 | 0.0 | 81.25 Neigh | 0.040102 | 0.040102 | 0.040102 | 0.0 | 5.49 Comm | 0.023686 | 0.023686 | 0.023686 | 0.0 | 3.24 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.13 Other | | 0.07206 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1105902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105902 -389.60734 -389.60734 -118.22994 106.81875 -126.98763 -334.52094 -389.60734 0 1106000 -389.60921 -389.60921 -7.0957624 -11.734299 -3.2585893 -6.2943984 -389.60921 0 1106100 -389.60921 -389.60921 -1.0489425 -1.4416573 -1.0594334 -0.6457368 -389.60921 0 1106200 -389.60922 -389.60922 -0.063336461 -0.1303611 -0.2046223 0.14497402 -389.60922 0 1106300 -389.60922 -389.60922 0.02442056 -0.12628478 0.044272972 0.15527348 -389.60922 0 1106400 -389.60922 -389.60922 2.8905301e-05 0.00026826622 9.6759246e-05 -0.00027830956 -389.60922 0 1106500 -389.60922 -389.60922 1.9103398e-06 2.5340799e-05 -1.1458899e-05 -8.1508802e-06 -389.60922 0 1106600 -389.60922 -389.60922 6.5018106e-07 -2.292898e-06 5.1181585e-06 -8.7471736e-07 -389.60922 0 1106700 -389.60922 -389.60922 -6.5833916e-09 -8.8813448e-09 -1.4512369e-09 -9.4175932e-09 -389.60922 0 1106709 -389.60922 -389.60922 6.0921443e-08 9.5780923e-08 2.4674562e-08 6.2308843e-08 -389.60922 0 Loop time of 0.742161 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 = -389.607342647 -389.609215121 -389.609215121 Force two-norm initial, final = 0.47968 1.41568e-10 Force max component initial, final = 0.403945 1.15623e-10 Final line search alpha, max atom move = 1 1.15623e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60551 | 0.60551 | 0.60551 | 0.0 | 81.59 Neigh | 0.037191 | 0.037191 | 0.037191 | 0.0 | 5.01 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 3.24 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.12 Other | | 0.07435 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1106709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106709 -389.65464 -389.65464 -111.15749 152.31748 -129.97738 -355.81256 -389.65464 0 1106800 -389.65639 -389.65639 8.7645356 8.2121097 14.910701 3.1707959 -389.65639 0 1106900 -389.65641 -389.65641 0.66743914 -0.1768689 3.021191 -0.84200474 -389.65641 0 1107000 -389.65641 -389.65641 2.4089992 1.5318625 2.2733244 3.4218107 -389.65641 0 1107100 -389.65641 -389.65641 0.07107043 0.053997879 -0.044591659 0.20380507 -389.65641 0 1107200 -389.65641 -389.65641 0.30780771 0.12090939 -0.14271091 0.94522466 -389.65641 0 1107300 -389.65641 -389.65641 0.12599377 -0.0054583851 0.24954752 0.13389216 -389.65641 0 1107400 -389.65641 -389.65641 0.020665141 0.031872361 0.01174569 0.01837737 -389.65641 0 1107401 -389.65641 -389.65641 -0.038523262 -0.044163433 -0.035122655 -0.036283697 -389.65641 0 Loop time of 0.634559 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.654635339 -389.656407778 -389.656407778 Force two-norm initial, final = 0.515827 0.0001008 Force max component initial, final = 0.429559 5.32988e-05 Final line search alpha, max atom move = 1 5.32988e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 81.17 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 5.55 Comm | 0.020387 | 0.020387 | 0.020387 | 0.0 | 3.21 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.06291 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 80 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 : 1107401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107401 -389.69279 -389.69279 -95.595589 173.42902 -127.59343 -332.62235 -389.69279 0 1107500 -389.69404 -389.69404 -4.7674435 -10.048693 -3.3631214 -0.89051626 -389.69404 0 1107600 -389.69404 -389.69404 -0.30055543 -0.54944836 0.012499603 -0.36471753 -389.69404 0 1107700 -389.69404 -389.69404 -0.45157205 -0.82634768 -0.64917254 0.12080408 -389.69404 0 1107800 -389.69404 -389.69404 -0.047630346 0.13208507 0.33389702 -0.60887314 -389.69404 0 1107900 -389.69404 -389.69404 -0.030837207 -0.042747134 -0.036767392 -0.012997095 -389.69404 0 1107972 -389.69404 -389.69404 0.0015311686 0.0021160058 -0.00093086058 0.0034083607 -389.69404 0 Loop time of 0.503008 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.692794026 -389.694042878 -389.694042878 Force two-norm initial, final = 0.493054 9.94138e-06 Force max component initial, final = 0.401475 4.1141e-06 Final line search alpha, max atom move = 1 4.1141e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41344 | 0.41344 | 0.41344 | 0.0 | 82.19 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 4.46 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 3.23 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.05014 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1107972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107972 -389.71371 -389.71371 -59.026157 176.27819 -117.20087 -236.15579 -389.71371 0 1108000 -389.7141 -389.7141 3.0960827 2.434133 3.1906346 3.6634803 -389.7141 0 1108100 -389.71415 -389.71415 0.25855506 1.2091817 1.4334816 -1.8669981 -389.71415 0 1108200 -389.71415 -389.71415 0.53198753 0.73486466 0.24718487 0.61391306 -389.71415 0 1108300 -389.71415 -389.71415 0.3110115 0.28262203 0.54618517 0.10422729 -389.71415 0 1108400 -389.71415 -389.71415 -0.036974979 0.060164371 0.068447441 -0.23953675 -389.71415 0 1108456 -389.71415 -389.71415 0.007586958 0.015077711 -0.0044070142 0.012090178 -389.71415 0 Loop time of 0.441414 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.713708391 -389.714153237 -389.714153237 Force two-norm initial, final = 0.387669 2.43823e-05 Force max component initial, final = 0.284986 1.81906e-05 Final line search alpha, max atom move = 1 1.81906e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36118 | 0.36118 | 0.36118 | 0.0 | 81.82 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 4.83 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 3.19 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.13 Other | | 0.04416 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1108456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108456 -389.70966 -389.70966 0.56608084 161.50613 -95.088891 -64.718994 -389.70966 0 1108500 -389.70971 -389.70971 -1.0144636 -0.6545438 -1.6759062 -0.71294073 -389.70971 0 1108600 -389.70971 -389.70971 0.52696232 0.75120931 0.07545352 0.75422412 -389.70971 0 1108700 -389.70971 -389.70971 -0.17219536 -0.1790159 -0.48065436 0.14308418 -389.70971 0 1108800 -389.70971 -389.70971 -0.2306959 -0.41331817 -0.34690535 0.068135816 -389.70971 0 1108900 -389.70971 -389.70971 -0.0092266451 -0.023976433 -0.015724445 0.012020943 -389.70971 0 1109000 -389.70971 -389.70971 1.320179e-05 0.00029107343 -0.00016747722 -8.3990845e-05 -389.70971 0 1109100 -389.70971 -389.70971 -2.1550866e-07 3.2490703e-05 -1.9481155e-05 -1.3656074e-05 -389.70971 0 1109200 -389.70971 -389.70971 -9.9664308e-11 3.720513e-08 -3.7995139e-08 4.9101536e-10 -389.70971 0 1109261 -389.70971 -389.70971 -2.4826851e-08 4.9531094e-09 -5.2101724e-08 -2.7331937e-08 -389.70971 0 Loop time of 0.663622 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.709656379 -389.709710493 -389.709710493 Force two-norm initial, final = 0.240951 7.24911e-11 Force max component initial, final = 0.194879 6.28722e-11 Final line search alpha, max atom move = 1 6.28722e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5711 | 0.5711 | 0.5711 | 0.0 | 86.06 Neigh | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.33 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 3.01 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.15 Other | | 0.06918 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1109261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109261 -389.67643 -389.67643 77.437668 128.15898 -61.851263 166.00528 -389.67643 0 1109300 -389.67729 -389.67729 16.941909 24.250625 11.380102 15.194999 -389.67729 0 1109400 -389.67731 -389.67731 0.072838787 0.16997505 -0.54842058 0.59696189 -389.67731 0 1109500 -389.67731 -389.67731 -0.0072679789 -0.012724025 -0.017247895 0.008167984 -389.67731 0 1109600 -389.67731 -389.67731 -0.00095455663 0.00029030087 -0.0024240082 -0.00072996255 -389.67731 0 1109700 -389.67731 -389.67731 -3.1016765e-06 -4.1309682e-06 -4.1430643e-06 -1.0309969e-06 -389.67731 0 1109789 -389.67731 -389.67731 1.290722e-08 1.8806448e-08 1.0922919e-08 8.9922946e-09 -389.67731 0 Loop time of 0.472494 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676431744 -389.677310211 -389.677310211 Force two-norm initial, final = 0.293152 3.40121e-11 Force max component initial, final = 0.200307 2.26943e-11 Final line search alpha, max atom move = 1 2.26943e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38892 | 0.38892 | 0.38892 | 0.0 | 82.31 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 4.05 Comm | 0.015315 | 0.015315 | 0.015315 | 0.0 | 3.24 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.13 Other | | 0.04838 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1109789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109789 -389.61588 -389.61588 157.31732 75.475609 -29.802604 426.27896 -389.61588 0 1109800 -389.6184 -389.6184 9.8515751 23.551974 0.22182085 5.7809303 -389.6184 0 1109900 -389.61893 -389.61893 -3.1514187 -0.13935042 -1.0134545 -8.3014512 -389.61893 0 1110000 -389.61894 -389.61894 0.43224758 0.59073812 0.40076018 0.30524446 -389.61894 0 1110100 -389.61894 -389.61894 0.085635775 0.048307772 0.1109587 0.097640848 -389.61894 0 1110200 -389.61894 -389.61894 6.650176e-05 -2.2907191e-05 -0.00013607217 0.00035848464 -389.61894 0 1110300 -389.61894 -389.61894 7.7711357e-07 3.5347563e-07 -8.2316067e-07 2.8010257e-06 -389.61894 0 1110392 -389.61894 -389.61894 -1.2931108e-08 -5.1792388e-09 -1.6868824e-08 -1.6745262e-08 -389.61894 0 Loop time of 0.55807 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 = -389.615878955 -389.618937164 -389.618937164 Force two-norm initial, final = 0.570766 6.9138e-11 Force max component initial, final = 0.514431 2.03625e-11 Final line search alpha, max atom move = 1 2.03625e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45633 | 0.45633 | 0.45633 | 0.0 | 81.77 Neigh | 0.025399 | 0.025399 | 0.025399 | 0.0 | 4.55 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 3.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.05741 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1110392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110392 -389.53544 -389.53544 224.73939 10.552973 -11.275368 674.94056 -389.53544 0 1110400 -389.53971 -389.53971 -521.08386 -612.8865 -648.50308 -301.862 -389.53971 0 1110500 -389.54125 -389.54125 -16.159201 -38.027767 -6.6425698 -3.8072669 -389.54125 0 1110600 -389.54129 -389.54129 0.7605315 1.4525089 0.32986808 0.49921748 -389.54129 0 1110700 -389.54129 -389.54129 0.0043492745 0.014255775 -1.1548414 1.1536335 -389.54129 0 1110800 -389.54129 -389.54129 0.15800309 0.92081437 0.089279704 -0.5360848 -389.54129 0 1110900 -389.54129 -389.54129 -0.069831882 0.16423817 0.12986994 -0.50360376 -389.54129 0 1111000 -389.54129 -389.54129 -0.079333768 -0.10772932 -0.034547201 -0.095724786 -389.54129 0 1111100 -389.54129 -389.54129 -0.0020200587 -0.047825466 -0.013985508 0.055750797 -389.54129 0 1111200 -389.54129 -389.54129 0.00022926944 -0.0030213575 0.0072397245 -0.0035305587 -389.54129 0 1111300 -389.54129 -389.54129 7.4170207e-06 1.064189e-05 5.0658499e-06 6.5433227e-06 -389.54129 0 1111400 -389.54129 -389.54129 9.4502929e-08 -3.9992864e-07 4.4132007e-07 2.4211736e-07 -389.54129 0 1111500 -389.54129 -389.54129 1.3275557e-08 -1.166872e-08 1.4702648e-08 3.6792744e-08 -389.54129 0 1111547 -389.54129 -389.54129 -1.6124759e-08 6.191499e-10 -1.2136682e-08 -3.6856745e-08 -389.54129 0 Loop time of 1.01796 on 1 procs for 1155 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535436223 -389.541293548 -389.541293548 Force two-norm initial, final = 0.86997 4.73607e-11 Force max component initial, final = 0.814741 4.44892e-11 Final line search alpha, max atom move = 1 4.44892e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8387 | 0.8387 | 0.8387 | 0.0 | 82.39 Neigh | 0.044247 | 0.044247 | 0.044247 | 0.0 | 4.35 Comm | 0.03193 | 0.03193 | 0.03193 | 0.0 | 3.14 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.03 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.13 Other | | 0.1015 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 102 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 : 1111547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111547 -389.44516 -389.44516 275.67364 -38.205362 1.255129 863.97116 -389.44516 0 1111600 -389.45293 -389.45293 -47.134381 -67.807321 -48.763421 -24.832403 -389.45293 0 1111700 -389.45335 -389.45335 -2.7187979 -1.2213625 -3.9203948 -3.0146365 -389.45335 0 1111800 -389.45336 -389.45336 9.2533215 3.3208622 11.980496 12.458606 -389.45336 0 1111900 -389.45336 -389.45336 0.024617826 0.05384136 -0.23160963 0.25162175 -389.45336 0 1112000 -389.45336 -389.45336 -0.0013762469 -0.001561609 -0.00085616269 -0.001710969 -389.45336 0 1112100 -389.45336 -389.45336 -8.7388968e-07 1.1311258e-05 -1.468591e-05 7.529831e-07 -389.45336 0 1112108 -389.45336 -389.45336 -6.8752581e-05 -9.6898322e-05 -4.646375e-05 -6.289567e-05 -389.45336 0 Loop time of 0.56386 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445162073 -389.453360275 -389.453360275 Force two-norm initial, final = 1.10135 1.53452e-07 Force max component initial, final = 1.04335 1.17091e-07 Final line search alpha, max atom move = 1 1.17091e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42744 | 0.42744 | 0.42744 | 0.0 | 75.81 Neigh | 0.061665 | 0.061665 | 0.061665 | 0.0 | 10.94 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 3.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.12 Other | | 0.05404 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 143 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 : 1112108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112108 -389.35519 -389.35519 320.06042 -30.614829 27.942789 962.8533 -389.35519 0 1112200 -389.36438 -389.36438 1.1144464 -29.72181 -6.3721853 39.437335 -389.36438 0 1112300 -389.36445 -389.36445 1.6024826 0.4835558 5.9525698 -1.6286777 -389.36445 0 1112400 -389.36446 -389.36446 0.089591583 0.047139018 0.11901188 0.10262386 -389.36446 0 1112500 -389.36446 -389.36446 -0.0031758203 -0.037509247 0.038030502 -0.010048716 -389.36446 0 1112600 -389.36446 -389.36446 0.00076282521 0.00080816675 0.00087573381 0.00060457506 -389.36446 0 1112700 -389.36446 -389.36446 0.0001415948 0.00018529014 0.00015972372 7.977054e-05 -389.36446 0 1112800 -389.36446 -389.36446 -1.9935976e-08 5.0886708e-07 -4.4280413e-07 -1.2587087e-07 -389.36446 0 1112871 -389.36446 -389.36446 1.4460275e-08 1.2226062e-08 1.2668146e-08 1.8486617e-08 -389.36446 0 Loop time of 0.700685 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 = -389.355194159 -389.364458246 -389.364458246 Force two-norm initial, final = 1.2201 4.42364e-11 Force max component initial, final = 1.16336 2.23357e-11 Final line search alpha, max atom move = 1 2.23357e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57084 | 0.57084 | 0.57084 | 0.0 | 81.47 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 4.93 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 3.36 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.14 Other | | 0.07064 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112871 -389.27306 -389.27306 330.24736 8.8343402e-05 49.988299 940.75369 -389.27306 0 1112900 -389.28062 -389.28062 -3.8459704 7.001462 18.548418 -37.087791 -389.28062 0 1113000 -389.28159 -389.28159 6.9033323 2.6129177 -8.4015778 26.498657 -389.28159 0 1113100 -389.2816 -389.2816 -1.0119686 2.0136265 -1.1888145 -3.8607179 -389.2816 0 1113200 -389.2816 -389.2816 1.167883 1.594198 0.10181331 1.8076376 -389.2816 0 1113300 -389.2816 -389.2816 0.87440174 1.2453436 0.50053554 0.87732609 -389.2816 0 1113400 -389.2816 -389.2816 0.016261303 -0.0065832114 0.030689451 0.024677671 -389.2816 0 1113500 -389.2816 -389.2816 0.00065635699 0.00023092735 0.0014966914 0.00024145224 -389.2816 0 1113600 -389.2816 -389.2816 -1.7975693e-05 -1.7354846e-05 -1.5812593e-05 -2.0759641e-05 -389.2816 0 1113616 -389.2816 -389.2816 -2.1603071e-07 7.2049648e-06 -3.4682127e-06 -4.3848442e-06 -389.2816 0 Loop time of 0.669443 on 1 procs for 745 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 = -389.273060535 -389.281598023 -389.281598023 Force two-norm initial, final = 1.19157 2.59585e-08 Force max component initial, final = 1.13732 8.71584e-09 Final line search alpha, max atom move = 1 8.71584e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54375 | 0.54375 | 0.54375 | 0.0 | 81.22 Neigh | 0.037258 | 0.037258 | 0.037258 | 0.0 | 5.57 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 3.23 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.14 Other | | 0.06575 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1113616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113616 -389.30377 -389.30377 -87.782839 -28.821165 21.572364 -256.09972 -389.30377 0 1113700 -389.30441 -389.30441 -17.73019 -6.8308719 -21.322739 -25.03696 -389.30441 0 1113800 -389.30442 -389.30442 1.235925 -1.8474629 1.7277067 3.8275312 -389.30442 0 1113900 -389.30443 -389.30443 1.9552132 1.7206675 0.53428829 3.6106837 -389.30443 0 1114000 -389.30443 -389.30443 -0.29867563 -0.00078211557 0.65920315 -1.5544479 -389.30443 0 1114100 -389.30443 -389.30443 -0.041555784 -0.18800398 -0.050291261 0.11362788 -389.30443 0 1114200 -389.30443 -389.30443 0.022235255 0.020861843 0.014634423 0.0312095 -389.30443 0 1114300 -389.30443 -389.30443 -7.5751035e-06 -0.00058631 -9.2974266e-05 0.00065655895 -389.30443 0 1114400 -389.30443 -389.30443 9.9740526e-08 -2.5450464e-05 1.4720423e-05 1.1029262e-05 -389.30443 0 1114500 -389.30443 -389.30443 -1.75558e-07 -2.4640122e-07 -1.4493202e-07 -1.3534077e-07 -389.30443 0 1114541 -389.30443 -389.30443 1.0618903e-08 3.1759477e-08 2.4994988e-09 -2.4022662e-09 -389.30443 0 Loop time of 0.824328 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 = -389.303772593 -389.30442629 -389.30442629 Force two-norm initial, final = 0.324781 4.61702e-11 Force max component initial, final = 0.309789 3.84115e-11 Final line search alpha, max atom move = 1 3.84115e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67927 | 0.67927 | 0.67927 | 0.0 | 82.40 Neigh | 0.034866 | 0.034866 | 0.034866 | 0.0 | 4.23 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.19 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.13 Other | | 0.08264 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1114541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114541 -389.22244 -389.22244 296.08169 -2.8263459 34.805525 856.2659 -389.22244 0 1114600 -389.22903 -389.22903 5.6132786 16.204033 -28.339513 28.975316 -389.22903 0 1114700 -389.22932 -389.22932 1.7886262 0.96056055 3.8518616 0.5534566 -389.22932 0 1114800 -389.22932 -389.22932 -0.14142944 -1.8723844 0.38268497 1.0654111 -389.22932 0 1114900 -389.22932 -389.22932 0.65928864 0.1890208 1.0901496 0.69869553 -389.22932 0 1115000 -389.22932 -389.22932 0.021410189 -0.033730621 -0.066021035 0.16398222 -389.22932 0 1115100 -389.22932 -389.22932 -0.0024816248 -0.0047325086 -0.00097818036 -0.0017341854 -389.22932 0 1115200 -389.22932 -389.22932 -2.556697e-05 -0.00020796655 -0.00010611743 0.00023738307 -389.22932 0 1115300 -389.22932 -389.22932 -2.6736451e-06 -3.5611859e-06 -3.173304e-06 -1.2864455e-06 -389.22932 0 1115320 -389.22932 -389.22932 -2.3028772e-08 1.1713747e-07 6.3646922e-08 -2.4987071e-07 -389.22932 0 Loop time of 0.737587 on 1 procs for 779 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222438876 -389.22932244 -389.22932244 Force two-norm initial, final = 1.08278 3.63248e-10 Force max component initial, final = 1.0356 3.02203e-10 Final line search alpha, max atom move = 1 3.02203e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58919 | 0.58919 | 0.58919 | 0.0 | 79.88 Neigh | 0.051393 | 0.051393 | 0.051393 | 0.0 | 6.97 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.25 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.13 Other | | 0.07187 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 121 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 : 1115320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115320 -389.15816 -389.15816 204.60034 -78.208949 -14.072619 706.0826 -389.15816 0 1115400 -389.16288 -389.16288 -0.13117813 -5.4472447 2.5290123 2.524698 -389.16288 0 1115500 -389.16292 -389.16292 0.076701257 -1.9352664 2.2738784 -0.10850816 -389.16292 0 1115600 -389.16292 -389.16292 0.32417408 0.7124176 0.10018641 0.15991824 -389.16292 0 1115700 -389.16292 -389.16292 -0.021343354 0.54614226 -0.31207777 -0.29809455 -389.16292 0 1115800 -389.16292 -389.16292 -0.10152311 0.0096466604 0.069748164 -0.38396416 -389.16292 0 1115900 -389.16292 -389.16292 -0.082051622 -0.08807344 -0.059600187 -0.098481239 -389.16292 0 1116000 -389.16292 -389.16292 -0.043660228 -0.10621899 0.0045999843 -0.029361676 -389.16292 0 1116100 -389.16292 -389.16292 -0.0019830633 -0.0032141324 -2.224718e-05 -0.0027128103 -389.16292 0 1116165 -389.16292 -389.16292 0.00010967369 0.00013826888 0.00011977993 7.0972264e-05 -389.16292 0 Loop time of 0.792979 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158161796 -389.162919477 -389.162919477 Force two-norm initial, final = 0.899172 2.41666e-07 Force max component initial, final = 0.854393 1.67381e-07 Final line search alpha, max atom move = 1 1.67381e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64239 | 0.64239 | 0.64239 | 0.0 | 81.01 Neigh | 0.044588 | 0.044588 | 0.044588 | 0.0 | 5.62 Comm | 0.025605 | 0.025605 | 0.025605 | 0.0 | 3.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.13 Other | | 0.07925 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1116165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116165 -389.1008 -389.1008 125.66899 -130.70994 -54.006813 561.72373 -389.1008 0 1116200 -389.10376 -389.10376 -28.35307 -10.253467 -42.104018 -32.701726 -389.10376 0 1116300 -389.10392 -389.10392 0.12611805 5.1943675 -7.3793821 2.5633688 -389.10392 0 1116400 -389.10393 -389.10393 0.025929133 -0.37353123 0.38272263 0.068596 -389.10393 0 1116500 -389.10393 -389.10393 -0.1112479 0.43033527 -0.38260026 -0.3814787 -389.10393 0 1116567 -389.10393 -389.10393 -0.0055833659 0.0080937496 -0.015826014 -0.0090178333 -389.10393 0 Loop time of 0.389049 on 1 procs for 402 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 = -389.100799757 -389.103931971 -389.103931971 Force two-norm initial, final = 0.733366 4.65564e-05 Force max component initial, final = 0.679961 1.91623e-05 Final line search alpha, max atom move = 1 1.91623e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29601 | 0.29601 | 0.29601 | 0.0 | 76.09 Neigh | 0.042074 | 0.042074 | 0.042074 | 0.0 | 10.81 Comm | 0.013453 | 0.013453 | 0.013453 | 0.0 | 3.46 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.12 Other | | 0.03694 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1116567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116567 -389.05126 -389.05126 97.470954 -94.210439 -65.500527 452.12383 -389.05126 0 1116600 -389.05322 -389.05322 61.172819 84.091735 107.57739 -8.1506701 -389.05322 0 1116700 -389.05338 -389.05338 1.5289865 1.2759266 1.5888127 1.72222 -389.05338 0 1116800 -389.05339 -389.05339 0.30067313 0.61502131 -0.28609722 0.57309529 -389.05339 0 1116900 -389.05339 -389.05339 0.01380092 -0.0044999157 0.033545291 0.012357384 -389.05339 0 1117000 -389.05339 -389.05339 -0.042014772 -0.042171383 -0.032778142 -0.051094792 -389.05339 0 1117100 -389.05339 -389.05339 -4.8371617e-05 9.4644184e-05 -0.00023249699 -7.2620396e-06 -389.05339 0 1117200 -389.05339 -389.05339 -8.9623729e-07 3.9924751e-07 -1.5843101e-06 -1.5036493e-06 -389.05339 0 1117300 -389.05339 -389.05339 -4.3483929e-08 -3.8532674e-08 1.353549e-07 -2.2727401e-07 -389.05339 0 1117334 -389.05339 -389.05339 -6.8223974e-09 -1.3385005e-08 -1.6531106e-08 9.4489187e-09 -389.05339 0 Loop time of 0.720273 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 = -389.051263381 -389.053385207 -389.053385207 Force two-norm initial, final = 0.591695 3.0458e-11 Force max component initial, final = 0.547433 2.00207e-11 Final line search alpha, max atom move = 1 2.00207e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.582 | 0.582 | 0.582 | 0.0 | 80.80 Neigh | 0.039736 | 0.039736 | 0.039736 | 0.0 | 5.52 Comm | 0.023778 | 0.023778 | 0.023778 | 0.0 | 3.30 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.13 Other | | 0.07364 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1117334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117334 -389.01279 -389.01279 99.755403 -4.2465227 -59.177892 362.69062 -389.01279 0 1117400 -389.01419 -389.01419 3.5400344 4.5999471 4.6905816 1.3295744 -389.01419 0 1117500 -389.01422 -389.01422 -0.37934715 -0.31460486 0.6066268 -1.4300634 -389.01422 0 1117600 -389.01422 -389.01422 0.22599277 0.26448086 0.10600471 0.30749275 -389.01422 0 1117700 -389.01422 -389.01422 -0.031766877 -0.019424337 -0.06099012 -0.014886175 -389.01422 0 1117800 -389.01422 -389.01422 0.013373647 0.019867087 0.0027133354 0.017540519 -389.01422 0 1117900 -389.01422 -389.01422 8.6730667e-06 -0.00019782246 9.1213538e-05 0.00013262812 -389.01422 0 1118000 -389.01422 -389.01422 -1.1869104e-06 -2.2749425e-06 -2.4653623e-07 -1.0392524e-06 -389.01422 0 1118065 -389.01422 -389.01422 1.5446474e-08 5.5511886e-11 5.7855756e-08 -1.1571846e-08 -389.01422 0 Loop time of 0.659889 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01279484 -389.014218232 -389.014218232 Force two-norm initial, final = 0.467381 7.41961e-11 Force max component initial, final = 0.439244 7.00843e-11 Final line search alpha, max atom move = 1 7.00843e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54417 | 0.54417 | 0.54417 | 0.0 | 82.46 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 4.20 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.17 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.14 Other | | 0.06607 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1118065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118065 -388.98794 -388.98794 99.462486 74.758095 -48.623344 272.25271 -388.98794 0 1118100 -388.9887 -388.9887 -8.4404435 -0.36518789 -17.230548 -7.7255949 -388.9887 0 1118200 -388.98877 -388.98877 -0.10723229 -0.97395133 2.6714546 -2.0192001 -388.98877 0 1118300 -388.98877 -388.98877 -0.19221294 0.70879435 -0.60342137 -0.68201179 -388.98877 0 1118400 -388.98877 -388.98877 0.017394648 -0.066410266 -0.051884219 0.17047843 -388.98877 0 1118500 -388.98877 -388.98877 -0.00025891008 -0.00080048108 -0.000510232 0.00053398284 -388.98877 0 1118600 -388.98877 -388.98877 5.6557581e-07 3.5790011e-07 3.5541595e-07 9.8341136e-07 -388.98877 0 1118700 -388.98877 -388.98877 -1.4051985e-08 -4.3379728e-08 8.8629049e-08 -8.7405275e-08 -388.98877 0 1118748 -388.98877 -388.98877 3.0933966e-08 4.2426785e-08 2.2028418e-08 2.8346696e-08 -388.98877 0 Loop time of 0.60749 on 1 procs for 683 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 = -388.987938406 -388.988771222 -388.988771222 Force two-norm initial, final = 0.363139 7.36262e-11 Force max component initial, final = 0.329787 5.13994e-11 Final line search alpha, max atom move = 1 5.13994e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50656 | 0.50656 | 0.50656 | 0.0 | 83.39 Neigh | 0.019278 | 0.019278 | 0.019278 | 0.0 | 3.17 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 3.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.13 Other | | 0.0617 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1118748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118748 -388.9758 -388.9758 73.722352 89.101681 -36.556614 168.62199 -388.9758 0 1118800 -388.97611 -388.97611 -4.5513843 -0.70504759 8.4628656 -21.411971 -388.97611 0 1118900 -388.97613 -388.97613 -0.15102325 -0.64110095 0.16920202 0.018829166 -388.97613 0 1119000 -388.97613 -388.97613 -0.19138316 -0.0437096 -0.46125346 -0.069186425 -388.97613 0 1119100 -388.97613 -388.97613 -0.00010472263 0.00043760442 0.00023493716 -0.00098670947 -388.97613 0 1119200 -388.97613 -388.97613 -3.9274898e-07 -3.8022079e-06 3.3216844e-06 -6.9772345e-07 -388.97613 0 1119300 -388.97613 -388.97613 2.3559788e-09 -5.7894855e-09 4.3633533e-08 -3.0776111e-08 -388.97613 0 1119323 -388.97613 -388.97613 -1.9190842e-08 1.0007824e-08 -7.4506332e-08 6.9259806e-09 -388.97613 0 Loop time of 0.530511 on 1 procs for 575 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975801609 -388.976130738 -388.976130738 Force two-norm initial, final = 0.244296 9.49669e-11 Force max component initial, final = 0.204296 9.02841e-11 Final line search alpha, max atom move = 1 9.02841e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42971 | 0.42971 | 0.42971 | 0.0 | 81.00 Neigh | 0.029341 | 0.029341 | 0.029341 | 0.0 | 5.53 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.13 Other | | 0.0534 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 67 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 : 1119323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119323 -388.97257 -388.97257 24.825573 38.165921 -20.569521 56.880318 -388.97257 0 1119400 -388.97261 -388.97261 -0.81075088 -2.5256827 -3.2714577 3.3648877 -388.97261 0 1119500 -388.97261 -388.97261 0.11044388 -0.097863092 0.34395963 0.0852351 -388.97261 0 1119600 -388.97261 -388.97261 0.11196009 0.044804875 -0.0062032585 0.29727866 -388.97261 0 1119700 -388.97261 -388.97261 0.065075134 0.073290968 0.052878402 0.069056032 -388.97261 0 1119800 -388.97261 -388.97261 0.029957067 -0.0087616671 0.048988006 0.049644862 -388.97261 0 1119900 -388.97261 -388.97261 0.0019454906 0.0025434322 0.0015285749 0.0017644648 -388.97261 0 1120000 -388.97261 -388.97261 1.7381989e-05 3.8245528e-05 2.2025465e-05 -8.1250256e-06 -388.97261 0 1120100 -388.97261 -388.97261 1.0548063e-06 3.8972761e-06 6.069131e-06 -6.8019884e-06 -388.97261 0 1120200 -388.97261 -388.97261 -1.6745244e-09 5.5030385e-09 -3.8712191e-09 -6.6553926e-09 -388.97261 0 1120227 -388.97261 -388.97261 2.4347071e-09 6.4476608e-10 -1.3224062e-10 6.7915957e-09 -388.97261 0 Loop time of 0.783792 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.972570507 -388.972607595 -388.972607595 Force two-norm initial, final = 0.0892528 1.19162e-11 Force max component initial, final = 0.0689234 8.22963e-12 Final line search alpha, max atom move = 1 8.22963e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66843 | 0.66843 | 0.66843 | 0.0 | 85.28 Neigh | 0.0095043 | 0.0095043 | 0.0095043 | 0.0 | 1.21 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 3.03 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.14 Other | | 0.08086 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1120227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120227 -388.97609 -388.97609 -25.746986 -23.086814 -2.2273325 -51.926811 -388.97609 0 1120300 -388.97612 -388.97612 0.48117142 0.30067668 0.75790424 0.38493334 -388.97612 0 1120400 -388.97612 -388.97612 -0.003825641 -0.03268659 0.0082342714 0.012975396 -388.97612 0 1120500 -388.97612 -388.97612 -0.00048443146 -0.00076949142 -0.00055055151 -0.00013325145 -388.97612 0 1120600 -388.97612 -388.97612 -2.7032303e-05 -4.7016549e-05 -3.0453456e-05 -3.6269037e-06 -388.97612 0 1120700 -388.97612 -388.97612 1.0305275e-08 2.6564756e-08 -3.3752997e-08 3.8104065e-08 -388.97612 0 1120705 -388.97612 -388.97612 -9.4300455e-08 -7.8523391e-08 -1.0406443e-07 -1.0031355e-07 -388.97612 0 Loop time of 0.425998 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976086712 -388.976123318 -388.976123318 Force two-norm initial, final = 0.0722674 2.144e-10 Force max component initial, final = 0.062924 1.26097e-10 Final line search alpha, max atom move = 1 1.26097e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36246 | 0.36246 | 0.36246 | 0.0 | 85.09 Neigh | 0.0058477 | 0.0058477 | 0.0058477 | 0.0 | 1.37 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 3.04 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.13 Other | | 0.04404 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1120705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120705 -388.98881 -388.98881 -73.044621 -67.576622 12.511784 -164.06903 -388.98881 0 1120800 -388.98915 -388.98915 -2.2999456 -3.6263738 -3.6310348 0.35757168 -388.98915 0 1120900 -388.98915 -388.98915 0.084103277 0.35001814 1.2568837 -1.354592 -388.98915 0 1121000 -388.98915 -388.98915 -0.0014934762 -0.0001927411 -0.0034202238 -0.0008674636 -388.98915 0 1121051 -388.98915 -388.98915 0.00082389915 -0.0012888289 0.0018346703 0.0019258561 -388.98915 0 Loop time of 0.316825 on 1 procs for 346 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988806071 -388.989149197 -388.989149197 Force two-norm initial, final = 0.224889 3.63363e-06 Force max component initial, final = 0.198806 2.33352e-06 Final line search alpha, max atom move = 1 2.33352e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24653 | 0.24653 | 0.24653 | 0.0 | 77.81 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 9.51 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 3.30 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.13 Other | | 0.02926 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1121051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121051 -389.01475 -389.01475 -101.18051 -55.397539 21.836505 -269.9805 -389.01475 0 1121100 -389.01559 -389.01559 -7.9520338 -1.4507806 6.9956395 -29.40096 -389.01559 0 1121200 -389.01564 -389.01564 0.50251404 -0.87363681 0.13089561 2.2502833 -389.01564 0 1121300 -389.01564 -389.01564 0.30272865 0.31816969 0.032855997 0.55716026 -389.01564 0 1121400 -389.01564 -389.01564 -0.28890914 -0.046286307 -0.4506223 -0.36981883 -389.01564 0 1121500 -389.01564 -389.01564 -3.5467122e-05 -0.00093095367 0.00016325542 0.00066129688 -389.01564 0 1121535 -389.01564 -389.01564 -5.1145311e-06 -0.00010222957 6.4623475e-05 2.2262499e-05 -389.01564 0 Loop time of 0.438095 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 = -389.014748555 -389.015644618 -389.015644618 Force two-norm initial, final = 0.350413 2.04928e-07 Force max component initial, final = 0.327093 1.23834e-07 Final line search alpha, max atom move = 1 1.23834e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34318 | 0.34318 | 0.34318 | 0.0 | 78.34 Neigh | 0.037803 | 0.037803 | 0.037803 | 0.0 | 8.63 Comm | 0.014751 | 0.014751 | 0.014751 | 0.0 | 3.37 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.12 Other | | 0.04175 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121535 -389.05496 -389.05496 -97.312583 21.790762 29.246101 -342.97461 -389.05496 0 1121600 -389.05633 -389.05633 -7.4694869 1.1417346 -1.0782675 -22.471928 -389.05633 0 1121700 -389.05642 -389.05642 -1.6334249 -1.3301838 -0.001127748 -3.568963 -389.05642 0 1121800 -389.05642 -389.05642 0.57375296 1.1995021 0.76123308 -0.23947626 -389.05642 0 1121900 -389.05642 -389.05642 -0.24185824 -0.60729026 -0.66088987 0.54260539 -389.05642 0 1122000 -389.05642 -389.05642 0.29796961 0.67982049 0.21488894 -0.00080061074 -389.05642 0 1122100 -389.05642 -389.05642 -0.0022291877 -0.021737591 0.011223108 0.0038269202 -389.05642 0 1122119 -389.05642 -389.05642 0.0025708511 0.011389436 0.0063712115 -0.010048094 -389.05642 0 Loop time of 0.602647 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054962981 -389.056423817 -389.056423817 Force two-norm initial, final = 0.438943 2.08936e-05 Force max component initial, final = 0.415436 1.37925e-05 Final line search alpha, max atom move = 1 1.37925e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4419 | 0.4419 | 0.4419 | 0.0 | 73.33 Neigh | 0.082294 | 0.082294 | 0.082294 | 0.0 | 13.66 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 3.61 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.05587 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 188 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122119 -389.10646 -389.10646 -78.48385 119.02672 34.518595 -388.99686 -389.10646 0 1122200 -389.1084 -389.1084 -1.6611987 -7.5706598 -2.0906351 4.6776987 -389.1084 0 1122300 -389.10844 -389.10844 -0.056095804 -1.365757 -2.143116 3.3405856 -389.10844 0 1122400 -389.10844 -389.10844 0.02955782 0.029896705 0.013037361 0.045739395 -389.10844 0 1122500 -389.10844 -389.10844 0.0025362632 0.0021504135 0.0022025021 0.003255874 -389.10844 0 1122600 -389.10844 -389.10844 2.728018e-08 6.2516306e-07 -5.5119527e-07 7.8727464e-09 -389.10844 0 1122700 -389.10844 -389.10844 5.188449e-08 8.4690543e-08 5.4011406e-08 1.6951522e-08 -389.10844 0 1122706 -389.10844 -389.10844 -1.0198058e-08 -1.2699277e-08 -1.4915234e-08 -2.979662e-09 -389.10844 0 Loop time of 0.552767 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106463204 -389.108439794 -389.108439794 Force two-norm initial, final = 0.520078 2.72853e-11 Force max component initial, final = 0.471071 1.80584e-11 Final line search alpha, max atom move = 1 1.80584e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43982 | 0.43982 | 0.43982 | 0.0 | 79.57 Neigh | 0.040188 | 0.040188 | 0.040188 | 0.0 | 7.27 Comm | 0.018212 | 0.018212 | 0.018212 | 0.0 | 3.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05377 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1122706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122706 -389.16507 -389.16507 -87.066686 161.36186 26.375537 -448.93745 -389.16507 0 1122800 -389.16771 -389.16771 19.330777 0.80119622 12.2707 44.920434 -389.16771 0 1122900 -389.16776 -389.16776 3.1478676 1.7103563 5.0612322 2.6720141 -389.16776 0 1123000 -389.16776 -389.16776 0.83959112 0.349738 2.3280958 -0.1590604 -389.16776 0 1123100 -389.16776 -389.16776 0.015568093 -0.0014019352 0.0088118276 0.039294386 -389.16776 0 1123200 -389.16776 -389.16776 0.0054971393 0.0021584881 -0.0030935753 0.017426505 -389.16776 0 1123300 -389.16776 -389.16776 0.00080143415 -1.983701e-05 0.0017218581 0.00070228142 -389.16776 0 1123400 -389.16776 -389.16776 4.8930495e-07 4.8380531e-07 2.9643876e-07 6.8767078e-07 -389.16776 0 1123500 -389.16776 -389.16776 5.2026981e-09 2.3798371e-09 -2.7831995e-08 4.1060252e-08 -389.16776 0 1123585 -389.16776 -389.16776 -2.1406669e-09 6.7278988e-10 -3.9806696e-09 -3.114121e-09 -389.16776 0 Loop time of 0.82724 on 1 procs for 879 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165067643 -389.167762753 -389.167762753 Force two-norm initial, final = 0.608887 6.94742e-12 Force max component initial, final = 0.543541 4.8185e-12 Final line search alpha, max atom move = 1 4.8185e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66251 | 0.66251 | 0.66251 | 0.0 | 80.09 Neigh | 0.055943 | 0.055943 | 0.055943 | 0.0 | 6.76 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 3.24 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.13 Other | | 0.08073 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123585 -389.22873 -389.22873 -157.52095 102.82301 -4.340361 -571.04549 -389.22873 0 1123600 -389.23201 -389.23201 35.886314 17.284765 24.102384 66.271793 -389.23201 0 1123700 -389.2328 -389.2328 13.372649 -13.596254 41.536668 12.177534 -389.2328 0 1123800 -389.23281 -389.23281 2.6128756 0.56534246 3.7441712 3.529113 -389.23281 0 1123900 -389.23281 -389.23281 -0.47050848 -1.9211755 -0.35690943 0.86655949 -389.23281 0 1124000 -389.23281 -389.23281 -0.13403107 -0.09167574 -0.13877111 -0.17164635 -389.23281 0 1124100 -389.23281 -389.23281 -0.0027058263 -0.0040610742 -0.002173347 -0.0018830579 -389.23281 0 1124200 -389.23281 -389.23281 -0.00059126189 -0.00087296293 0.00012476599 -0.0010255887 -389.23281 0 1124300 -389.23281 -389.23281 2.5252768e-06 -8.8954123e-05 -1.6215558e-06 9.8151509e-05 -389.23281 0 1124380 -389.23281 -389.23281 -6.8604965e-09 -3.9464063e-07 3.0397879e-07 7.0080356e-08 -389.23281 0 Loop time of 0.741019 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228729889 -389.232810203 -389.232810203 Force two-norm initial, final = 0.738137 6.26521e-10 Force max component initial, final = 0.69122 4.77492e-10 Final line search alpha, max atom move = 1 4.77492e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60399 | 0.60399 | 0.60399 | 0.0 | 81.51 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 5.35 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.07292 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1124380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124380 -389.29934 -389.29934 -269.53037 -4.0679077 -42.38899 -762.13422 -389.29934 0 1124400 -389.30475 -389.30475 48.769167 138.815 41.291684 -33.799178 -389.30475 0 1124500 -389.30577 -389.30577 -0.14298259 9.3352597 -1.291809 -8.4723985 -389.30577 0 1124600 -389.30582 -389.30582 0.14999423 0.34451685 0.21633257 -0.11086673 -389.30582 0 1124700 -389.30582 -389.30582 -0.47453451 -0.7258658 -0.44273756 -0.25500019 -389.30582 0 1124800 -389.30582 -389.30582 0.00022556565 -0.0041031013 0.0042858027 0.00049399556 -389.30582 0 1124900 -389.30582 -389.30582 6.0931645e-06 2.0571389e-05 3.629167e-05 -3.8583566e-05 -389.30582 0 1125000 -389.30582 -389.30582 -2.207384e-08 -2.9231054e-08 -3.1371313e-09 -3.3853336e-08 -389.30582 0 1125100 -389.30582 -389.30582 -6.5774177e-09 -1.194262e-08 -3.1700933e-09 -4.6195397e-09 -389.30582 0 1125122 -389.30582 -389.30582 2.2350164e-09 1.6616338e-09 3.2118968e-09 1.8315185e-09 -389.30582 0 Loop time of 0.698184 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 = -389.299339328 -389.305820795 -389.305820795 Force two-norm initial, final = 0.962216 6.31576e-12 Force max component initial, final = 0.922208 3.88458e-12 Final line search alpha, max atom move = 1 3.88458e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55611 | 0.55611 | 0.55611 | 0.0 | 79.65 Neigh | 0.051684 | 0.051684 | 0.051684 | 0.0 | 7.40 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 3.27 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.12 Other | | 0.06655 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 120 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 : 1125122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125122 -389.38073 -389.38073 -353.00178 -53.377585 -53.946268 -951.68149 -389.38073 0 1125200 -389.38974 -389.38974 8.3177428 15.636239 22.357706 -13.040716 -389.38974 0 1125300 -389.38986 -389.38986 -2.4378908 -7.5068511 -2.2894751 2.4826538 -389.38986 0 1125400 -389.38986 -389.38986 -0.3144224 -0.37259447 -0.28142687 -0.28924585 -389.38986 0 1125500 -389.38986 -389.38986 -0.17318842 -0.25407836 -0.063605008 -0.2018819 -389.38986 0 1125600 -389.38986 -389.38986 -0.0023160793 -0.0041765089 -0.0077319513 0.0049602223 -389.38986 0 1125607 -389.38986 -389.38986 0.00040221448 0.0022766347 -0.0013245468 0.00025455557 -389.38986 0 Loop time of 0.488766 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380733605 -389.389864017 -389.389864017 Force two-norm initial, final = 1.19429 4.09451e-06 Force max component initial, final = 1.15096 2.75138e-06 Final line search alpha, max atom move = 1 2.75138e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36509 | 0.36509 | 0.36509 | 0.0 | 74.70 Neigh | 0.062613 | 0.062613 | 0.062613 | 0.0 | 12.81 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 3.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04359 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125607 -389.47286 -389.47286 -366.8154 -30.727747 -33.512739 -1036.2057 -389.47286 0 1125700 -389.4828 -389.4828 4.1198908 38.323214 -21.632707 -4.3308347 -389.4828 0 1125800 -389.48292 -389.48292 -1.0561268 -3.9154691 -2.1085741 2.8556629 -389.48292 0 1125900 -389.48292 -389.48292 0.621104 1.1292558 2.3280398 -1.5939835 -389.48292 0 1126000 -389.48292 -389.48292 0.27762665 -0.90960263 -0.20541352 1.9478961 -389.48292 0 1126100 -389.48292 -389.48292 0.010194167 -0.056178752 0.018440391 0.068320862 -389.48292 0 1126200 -389.48292 -389.48292 -0.028489321 -0.064456597 -0.046367446 0.025356082 -389.48292 0 1126300 -389.48292 -389.48292 -0.015594112 -0.014332499 -0.022016691 -0.010433147 -389.48292 0 1126400 -389.48292 -389.48292 8.209986e-06 0.00028429457 -0.00013320835 -0.00012645626 -389.48292 0 1126478 -389.48292 -389.48292 1.259058e-05 1.5623461e-05 8.1418864e-06 1.4006394e-05 -389.48292 0 Loop time of 0.810921 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 = -389.472861485 -389.482922629 -389.482922629 Force two-norm initial, final = 1.29411 2.81702e-08 Force max component initial, final = 1.25233 1.88679e-08 Final line search alpha, max atom move = 1 1.88679e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 81.46 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 5.49 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 3.17 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.13 Other | | 0.07899 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1126478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126478 -389.56737 -389.56737 -330.77867 -11.650271 -3.7122782 -976.97347 -389.56737 0 1126500 -389.57476 -389.57476 -24.38799 8.8984855 -32.309375 -49.75308 -389.57476 0 1126600 -389.57594 -389.57594 -5.5834816 13.968724 -21.788354 -8.9308147 -389.57594 0 1126700 -389.576 -389.576 2.4527733 1.421674 1.863327 4.073319 -389.576 0 1126800 -389.576 -389.576 2.6465113 5.0184553 -0.55558424 3.4766628 -389.576 0 1126900 -389.576 -389.576 1.1185366 0.69737792 0.66099216 1.9972398 -389.576 0 1127000 -389.576 -389.576 0.0047772068 0.020612187 -0.034809217 0.028528651 -389.576 0 1127100 -389.576 -389.576 5.5327701e-05 -0.0035074043 -0.00087288462 0.0045462721 -389.576 0 1127200 -389.576 -389.576 1.6122518e-05 1.402723e-05 1.4443885e-05 1.9896439e-05 -389.576 0 1127300 -389.576 -389.576 -4.1327705e-06 -6.5299495e-06 4.2127532e-06 -1.0081115e-05 -389.576 0 1127376 -389.576 -389.576 -4.2930449e-09 -1.1561962e-09 -4.7871492e-09 -6.9357892e-09 -389.576 0 Loop time of 0.808615 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567368532 -389.575997201 -389.575997201 Force two-norm initial, final = 1.22044 1.2656e-11 Force max component initial, final = 1.17995 8.37745e-12 Final line search alpha, max atom move = 1 8.37745e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65822 | 0.65822 | 0.65822 | 0.0 | 81.40 Neigh | 0.045512 | 0.045512 | 0.045512 | 0.0 | 5.63 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 3.18 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.13 Other | | 0.07796 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1127376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127376 -389.65118 -389.65118 -288.85273 -56.459323 12.16365 -822.26252 -389.65118 0 1127400 -389.65643 -389.65643 -45.20026 -66.251444 42.332686 -111.68202 -389.65643 0 1127500 -389.65721 -389.65721 -2.7083419 5.8953621 -8.2249816 -5.795406 -389.65721 0 1127600 -389.65722 -389.65722 1.6532097 4.0715821 0.99192384 -0.10387684 -389.65722 0 1127700 -389.65723 -389.65723 1.0610094 2.0023971 0.64273011 0.53790092 -389.65723 0 1127800 -389.65723 -389.65723 -0.010700172 -0.032079912 0.060778319 -0.060798922 -389.65723 0 1127900 -389.65723 -389.65723 0.041225749 0.052096709 0.027992964 0.043587573 -389.65723 0 1128000 -389.65723 -389.65723 -0.010242498 0.013412172 -0.020592937 -0.023546728 -389.65723 0 1128100 -389.65723 -389.65723 -0.00052929053 -0.0097630785 0.0095537246 -0.0013785177 -389.65723 0 1128200 -389.65723 -389.65723 -8.0703658e-05 -0.00013980726 -0.0001609833 5.8679582e-05 -389.65723 0 1128300 -389.65723 -389.65723 -1.5877738e-05 -1.0489259e-05 -1.4633035e-05 -2.251092e-05 -389.65723 0 1128400 -389.65723 -389.65723 5.0511639e-09 -1.4378731e-08 -9.7741422e-10 3.0509637e-08 -389.65723 0 1128423 -389.65723 -389.65723 -8.3682277e-09 -2.9583389e-09 -3.3993953e-09 -1.8746949e-08 -389.65723 0 Loop time of 0.962187 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 = -389.651180536 -389.657229303 -389.657229303 Force two-norm initial, final = 1.03194 3.76593e-11 Force max component initial, final = 0.992549 2.26307e-11 Final line search alpha, max atom move = 1 2.26307e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 81.37 Neigh | 0.051143 | 0.051143 | 0.051143 | 0.0 | 5.32 Comm | 0.031026 | 0.031026 | 0.031026 | 0.0 | 3.22 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.12 Other | | 0.09569 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 122 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 : 1128423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128423 -389.71268 -389.71268 -242.82594 -141.46704 23.578069 -610.58886 -389.71268 0 1128500 -389.71586 -389.71586 12.106728 77.633623 -25.963768 -15.349671 -389.71586 0 1128600 -389.71591 -389.71591 -0.51431788 1.8330369 3.6795737 -7.0555642 -389.71591 0 1128700 -389.71591 -389.71591 -0.57498798 -0.59816802 -0.3385927 -0.78820322 -389.71591 0 1128800 -389.71591 -389.71591 -0.066577341 -0.1282567 -0.048968937 -0.022506389 -389.71591 0 1128900 -389.71591 -389.71591 -0.041843196 -0.040524429 -0.15693835 0.071933189 -389.71591 0 1129000 -389.71591 -389.71591 -0.063446578 -0.032167096 -0.065451802 -0.092720836 -389.71591 0 1129100 -389.71591 -389.71591 -0.001180741 -0.0023817818 -0.0043257751 0.0031653337 -389.71591 0 1129200 -389.71591 -389.71591 -0.00043749508 -0.00044113702 -0.00041244484 -0.00045890337 -389.71591 0 1129300 -389.71591 -389.71591 -7.888286e-07 -4.3503744e-07 -1.2112472e-06 -7.2020116e-07 -389.71591 0 1129376 -389.71591 -389.71591 4.1120129e-08 2.9106062e-08 4.9046827e-08 4.5207498e-08 -389.71591 0 Loop time of 0.877841 on 1 procs for 953 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.712679117 -389.71590693 -389.71590693 Force two-norm initial, final = 0.784395 8.87515e-11 Force max component initial, final = 0.736719 5.91583e-11 Final line search alpha, max atom move = 1 5.91583e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71957 | 0.71957 | 0.71957 | 0.0 | 81.97 Neigh | 0.042646 | 0.042646 | 0.042646 | 0.0 | 4.86 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 3.15 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.12 Other | | 0.0867 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1129376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129376 -389.74314 -389.74314 -174.92409 -218.31645 50.141483 -356.59731 -389.74314 0 1129400 -389.74401 -389.74401 -0.56310512 3.541412 -5.6527151 0.42198773 -389.74401 0 1129500 -389.74411 -389.74411 -3.293987 -3.9680865 -2.2433117 -3.6705629 -389.74411 0 1129600 -389.74411 -389.74411 0.22030812 -0.66405473 1.3283625 -0.0033834225 -389.74411 0 1129700 -389.74411 -389.74411 1.1278125 0.45061443 0.96115782 1.9716653 -389.74411 0 1129800 -389.74411 -389.74411 -0.039967402 -0.05979587 -0.054508829 -0.0055975075 -389.74411 0 1129900 -389.74411 -389.74411 -0.0010596664 -0.012730069 0.0027978322 0.0067532374 -389.74411 0 1129954 -389.74411 -389.74411 -0.00099696239 -3.1736608e-05 -0.001818808 -0.0011403426 -389.74411 0 Loop time of 0.526875 on 1 procs for 578 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.743137332 -389.744106343 -389.744106343 Force two-norm initial, final = 0.520057 2.5991e-06 Force max component initial, final = 0.43012 2.19321e-06 Final line search alpha, max atom move = 1 2.19321e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43939 | 0.43939 | 0.43939 | 0.0 | 83.39 Neigh | 0.017469 | 0.017469 | 0.017469 | 0.0 | 3.32 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 3.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.14 Other | | 0.05289 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1129954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129954 -389.73871 -389.73871 -85.225129 -267.10238 87.835296 -76.408298 -389.73871 0 1130000 -389.73876 -389.73876 -1.8812345 0.0020940126 1.5602931 -7.2060907 -389.73876 0 1130100 -389.73876 -389.73876 -0.24432316 -0.39936441 1.0947356 -1.4283407 -389.73876 0 1130200 -389.73876 -389.73876 0.0068796947 -0.060377656 0.021659208 0.059357531 -389.73876 0 1130300 -389.73876 -389.73876 0.025353054 0.0053092534 0.037020092 0.033729816 -389.73876 0 1130338 -389.73876 -389.73876 -0.0047613765 0.00020745698 -0.010281593 -0.004209993 -389.73876 0 Loop time of 0.34887 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.738712011 -389.738759696 -389.738759696 Force two-norm initial, final = 0.351475 1.34634e-05 Force max component initial, final = 0.322105 1.23965e-05 Final line search alpha, max atom move = 1 1.23965e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29835 | 0.29835 | 0.29835 | 0.0 | 85.52 Neigh | 0.0034857 | 0.0034857 | 0.0034857 | 0.0 | 1.00 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 3.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.14 Other | | 0.03597 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130338 -389.70274 -389.70274 17.542057 -277.70436 122.79587 207.53466 -389.70274 0 1130400 -389.70333 -389.70333 5.8244747 10.392833 7.4837214 -0.40312977 -389.70333 0 1130500 -389.70334 -389.70334 0.14839398 1.0007598 0.81918391 -1.3747618 -389.70334 0 1130600 -389.70334 -389.70334 1.132126 1.356697 -0.2508461 2.290527 -389.70334 0 1130700 -389.70334 -389.70334 -0.9114952 -0.52076083 -1.2154656 -0.99825914 -389.70334 0 1130800 -389.70334 -389.70334 0.068999632 -0.14825738 0.055883728 0.29937255 -389.70334 0 1130900 -389.70334 -389.70334 0.0027057542 -0.0096808373 0.0021896343 0.015608466 -389.70334 0 1131000 -389.70334 -389.70334 -0.02296642 -0.020227378 -0.027321052 -0.021350829 -389.70334 0 1131100 -389.70334 -389.70334 0.0039165434 0.0046651964 0.0038002713 0.0032841626 -389.70334 0 1131200 -389.70334 -389.70334 2.9590327e-08 5.1427853e-07 -2.3949373e-07 -1.8601381e-07 -389.70334 0 1131279 -389.70334 -389.70334 2.4221334e-08 4.2503292e-08 -4.9489529e-08 7.9650239e-08 -389.70334 0 Loop time of 0.846532 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702737097 -389.703342296 -389.703342296 Force two-norm initial, final = 0.454803 1.2524e-10 Force max component initial, final = 0.33486 9.60356e-11 Final line search alpha, max atom move = 1 9.60356e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71096 | 0.71096 | 0.71096 | 0.0 | 83.99 Neigh | 0.022922 | 0.022922 | 0.022922 | 0.0 | 2.71 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 3.04 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.14 Other | | 0.08548 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1131279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131279 -389.64497 -389.64497 119.13286 -245.3712 145.53818 457.23158 -389.64497 0 1131300 -389.64679 -389.64679 -9.7287949 -5.4955636 -5.1508055 -18.540016 -389.64679 0 1131400 -389.64699 -389.64699 -4.8035307 5.537896 -13.592743 -6.355745 -389.64699 0 1131500 -389.647 -389.647 0.090312259 0.053975251 0.051463969 0.16549756 -389.647 0 1131600 -389.647 -389.647 -0.01766158 0.049002132 -0.090778266 -0.011208606 -389.647 0 1131700 -389.647 -389.647 0.00030994584 -0.0008002703 0.001003376 0.00072673186 -389.647 0 1131800 -389.647 -389.647 0.00069153998 0.00030799009 0.00099636887 0.00077026099 -389.647 0 1131839 -389.647 -389.647 -9.9103981e-08 -7.4048931e-06 -5.8568117e-06 1.2964393e-05 -389.647 0 Loop time of 0.534815 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 = -389.644966128 -389.646998594 -389.646998594 Force two-norm initial, final = 0.674364 3.67761e-08 Force max component initial, final = 0.551362 1.56322e-08 Final line search alpha, max atom move = 1 1.56322e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42841 | 0.42841 | 0.42841 | 0.0 | 80.11 Neigh | 0.035423 | 0.035423 | 0.035423 | 0.0 | 6.62 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.12 Other | | 0.05281 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1131839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131839 -389.57802 -389.57802 201.56803 -177.02021 154.44685 627.27745 -389.57802 0 1131900 -389.58127 -389.58127 3.9704099 4.392501 4.1899342 3.3287945 -389.58127 0 1132000 -389.58138 -389.58138 1.691128 1.0609576 1.8967151 2.1157112 -389.58138 0 1132100 -389.58139 -389.58139 -0.17028594 -0.12446388 0.14267544 -0.52906937 -389.58139 0 1132200 -389.58139 -389.58139 0.005164873 0.050811107 -0.049652275 0.014335788 -389.58139 0 1132300 -389.58139 -389.58139 -0.0012568824 -0.0098954536 0.0072734654 -0.0011486591 -389.58139 0 1132308 -389.58139 -389.58139 -0.00046240342 0.009263256 -0.00073757318 -0.009912893 -389.58139 0 Loop time of 0.468982 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578017571 -389.581385671 -389.581385671 Force two-norm initial, final = 0.838859 1.6498e-05 Force max component initial, final = 0.756554 1.19553e-05 Final line search alpha, max atom move = 1 1.19553e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36172 | 0.36172 | 0.36172 | 0.0 | 77.13 Neigh | 0.045736 | 0.045736 | 0.045736 | 0.0 | 9.75 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.40 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.04491 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132308 -389.51325 -389.51325 250.49928 -90.744308 152.05386 690.18828 -389.51325 0 1132400 -389.51712 -389.51712 5.9673164 6.8961846 6.7146849 4.2910797 -389.51712 0 1132500 -389.51715 -389.51715 0.15139625 0.32649823 -2.5412328 2.6689233 -389.51715 0 1132600 -389.51715 -389.51715 0.15258328 -0.073782539 0.64338595 -0.11185357 -389.51715 0 1132700 -389.51715 -389.51715 -0.062472125 -0.058364856 -0.059232163 -0.069819356 -389.51715 0 1132800 -389.51715 -389.51715 -0.00055127534 -0.0015975675 -0.0015479608 0.0014917022 -389.51715 0 1132831 -389.51715 -389.51715 0.00027247147 0.00088546994 0.0064819056 -0.0065499611 -389.51715 0 Loop time of 0.484527 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51324964 -389.517148502 -389.517148502 Force two-norm initial, final = 0.892024 1.18494e-05 Force max component initial, final = 0.832683 7.90219e-06 Final line search alpha, max atom move = 1 7.90219e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 79.32 Neigh | 0.036336 | 0.036336 | 0.036336 | 0.0 | 7.50 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 3.29 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04718 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1132831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132831 -389.45842 -389.45842 268.99858 -4.6041231 139.29365 672.30621 -389.45842 0 1132900 -389.46193 -389.46193 -13.052953 3.0102105 -6.7865542 -35.382515 -389.46193 0 1133000 -389.46206 -389.46206 -3.7277537 -1.4743211 2.8717442 -12.580684 -389.46206 0 1133100 -389.46207 -389.46207 0.24234249 1.26101 -3.7180745 3.184092 -389.46207 0 1133200 -389.46207 -389.46207 1.3496064 1.6866803 1.4394013 0.92273749 -389.46207 0 1133300 -389.46207 -389.46207 -0.90335492 -0.79129325 -0.84916675 -1.0696048 -389.46207 0 1133400 -389.46207 -389.46207 -0.067488318 0.72512071 -0.17871414 -0.74887152 -389.46207 0 1133500 -389.46207 -389.46207 0.022532862 0.019284088 -0.049233136 0.097547633 -389.46207 0 1133600 -389.46207 -389.46207 4.458676e-05 0.023063987 0.016950102 -0.039880328 -389.46207 0 1133700 -389.46207 -389.46207 -1.842668e-05 -9.8039526e-06 -2.2502987e-05 -2.2973101e-05 -389.46207 0 1133788 -389.46207 -389.46207 2.1554412e-08 -1.7471276e-08 7.9602116e-08 2.5323969e-09 -389.46207 0 Loop time of 0.899219 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458419714 -389.46207148 -389.46207148 Force two-norm initial, final = 0.858589 1.51952e-10 Force max component initial, final = 0.811416 9.61096e-11 Final line search alpha, max atom move = 1 9.61096e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7184 | 0.7184 | 0.7184 | 0.0 | 79.89 Neigh | 0.061349 | 0.061349 | 0.061349 | 0.0 | 6.82 Comm | 0.029663 | 0.029663 | 0.029663 | 0.0 | 3.30 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.13 Other | | 0.08848 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 152 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 : 1133788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133788 -389.4177 -389.4177 249.08827 36.718383 111.95632 598.5901 -389.4177 0 1133800 -389.41978 -389.41978 2.4828926 -32.120846 56.109902 -16.540379 -389.41978 0 1133900 -389.42054 -389.42054 -1.6377577 -14.166471 -8.8280152 18.081213 -389.42054 0 1134000 -389.42054 -389.42054 -0.973685 -0.86470772 -2.8168574 0.76051014 -389.42054 0 1134100 -389.42054 -389.42054 -0.17218296 1.4514509 -0.3819466 -1.5860532 -389.42054 0 1134200 -389.42054 -389.42054 -0.044754838 -0.088032827 -0.22446048 0.1782288 -389.42054 0 1134300 -389.42054 -389.42054 -0.18871037 -0.25532226 -0.30912901 -0.0016798428 -389.42054 0 1134400 -389.42054 -389.42054 -0.088123951 -0.14050787 -0.093922116 -0.029941865 -389.42054 0 1134500 -389.42054 -389.42054 0.13452436 0.093556892 0.2298857 0.080130489 -389.42054 0 1134600 -389.42054 -389.42054 -3.4340793e-06 3.6358519e-06 2.0729468e-05 -3.4667557e-05 -389.42054 0 1134700 -389.42054 -389.42054 1.4431956e-06 9.4184712e-06 6.968613e-06 -1.2057498e-05 -389.42054 0 1134730 -389.42054 -389.42054 9.6012527e-08 -6.426919e-08 2.0740534e-07 1.4490143e-07 -389.42054 0 Loop time of 0.858556 on 1 procs for 942 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417696494 -389.420542629 -389.420542629 Force two-norm initial, final = 0.761084 4.095e-10 Force max component initial, final = 0.722744 2.50519e-10 Final line search alpha, max atom move = 1 2.50519e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70382 | 0.70382 | 0.70382 | 0.0 | 81.98 Neigh | 0.039743 | 0.039743 | 0.039743 | 0.0 | 4.63 Comm | 0.027481 | 0.027481 | 0.027481 | 0.0 | 3.20 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.13 Other | | 0.08619 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134730 -389.39134 -389.39134 194.96224 24.295089 74.120691 486.47095 -389.39134 0 1134800 -389.39308 -389.39308 10.695981 6.6083332 19.315308 6.1643016 -389.39308 0 1134900 -389.39315 -389.39315 1.0313724 2.4450295 0.56246508 0.086622518 -389.39315 0 1135000 -389.39315 -389.39315 0.12584352 0.063767086 0.33798773 -0.024224269 -389.39315 0 1135100 -389.39315 -389.39315 0.011570075 0.025236287 0.059173343 -0.049699405 -389.39315 0 1135200 -389.39315 -389.39315 0.0080753394 0.0089509154 0.006367646 0.0089074568 -389.39315 0 1135300 -389.39315 -389.39315 0.001821142 0.0019710784 0.0013660755 0.002126272 -389.39315 0 1135371 -389.39315 -389.39315 -0.00030775956 -0.00058384741 -0.00018421891 -0.00015521235 -389.39315 0 Loop time of 0.585028 on 1 procs for 641 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391338176 -389.393149425 -389.393149425 Force two-norm initial, final = 0.612703 2.3012e-06 Force max component initial, final = 0.587599 7.05426e-07 Final line search alpha, max atom move = 1 7.05426e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47906 | 0.47906 | 0.47906 | 0.0 | 81.89 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 4.93 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.16 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.14 Other | | 0.05766 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1135371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135371 -389.37719 -389.37719 150.33071 36.885738 44.152541 369.95385 -389.37719 0 1135400 -389.37803 -389.37803 -6.4836096 -3.6330595 -7.4138578 -8.4039114 -389.37803 0 1135500 -389.37816 -389.37816 -0.62446884 0.12706203 -1.3996972 -0.60077139 -389.37816 0 1135600 -389.37816 -389.37816 1.7544679 2.9150596 0.92740587 1.4209383 -389.37816 0 1135700 -389.37816 -389.37816 0.14343937 0.34530833 0.53050561 -0.44549584 -389.37816 0 1135800 -389.37816 -389.37816 -0.053630219 -0.027174966 -0.092465188 -0.041250503 -389.37816 0 1135900 -389.37816 -389.37816 -0.0035616231 -0.0023672061 -0.0052945357 -0.0030231274 -389.37816 0 1136000 -389.37816 -389.37816 -0.00016796281 -0.00021843921 -0.00018260976 -0.00010283945 -389.37816 0 1136100 -389.37816 -389.37816 5.649149e-09 -7.1102659e-08 -1.2948091e-08 1.009982e-07 -389.37816 0 1136200 -389.37816 -389.37816 1.0184776e-08 3.0261695e-08 8.8349092e-08 -8.8056459e-08 -389.37816 0 1136253 -389.37816 -389.37816 2.2079534e-10 -2.1377077e-08 -1.502415e-08 3.7063612e-08 -389.37816 0 Loop time of 0.782177 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377187801 -389.378163962 -389.378163962 Force two-norm initial, final = 0.463416 5.50234e-11 Force max component initial, final = 0.447002 4.47832e-11 Final line search alpha, max atom move = 1 4.47832e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64813 | 0.64813 | 0.64813 | 0.0 | 82.86 Neigh | 0.031157 | 0.031157 | 0.031157 | 0.0 | 3.98 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.12 Other | | 0.07726 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1136253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136253 -389.3724 -389.3724 105.30826 44.605851 24.826272 246.49265 -389.3724 0 1136300 -389.37275 -389.37275 -0.79421131 -4.4882943 -1.6017455 3.7074058 -389.37275 0 1136400 -389.37277 -389.37277 -0.66226945 -1.4742595 0.00037637368 -0.51292522 -389.37277 0 1136500 -389.37277 -389.37277 0.28036578 0.12336199 1.2433176 -0.52558229 -389.37277 0 1136600 -389.37277 -389.37277 -0.49031756 -0.14684088 -0.91762489 -0.40648692 -389.37277 0 1136700 -389.37277 -389.37277 -1.8642661e-05 0.0014268239 0.00036664427 -0.0018493961 -389.37277 0 1136800 -389.37277 -389.37277 6.3732172e-05 4.0539439e-05 9.394948e-05 5.6707597e-05 -389.37277 0 1136900 -389.37277 -389.37277 1.4094328e-05 -3.3343672e-06 1.235752e-05 3.3259831e-05 -389.37277 0 1136990 -389.37277 -389.37277 -1.1428034e-07 -6.3942978e-07 5.4851451e-07 -2.5192577e-07 -389.37277 0 Loop time of 0.66307 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372401415 -389.372774845 -389.372774845 Force two-norm initial, final = 0.309304 1.06656e-09 Force max component initial, final = 0.297901 7.72899e-10 Final line search alpha, max atom move = 1 7.72899e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55899 | 0.55899 | 0.55899 | 0.0 | 84.30 Neigh | 0.014898 | 0.014898 | 0.014898 | 0.0 | 2.25 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.06 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.14 Other | | 0.06777 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136990 -389.37411 -389.37411 46.833717 20.023548 8.9672657 111.51034 -389.37411 0 1137000 -389.37413 -389.37413 -20.350085 -51.845207 -31.557254 22.352207 -389.37413 0 1137100 -389.37415 -389.37415 0.69888238 2.839022 -2.6099628 1.8675879 -389.37415 0 1137200 -389.37415 -389.37415 -0.048709191 -0.43039814 0.44947586 -0.1652053 -389.37415 0 1137300 -389.37415 -389.37415 -0.1090899 -0.56885783 -0.19156096 0.43314908 -389.37415 0 1137400 -389.37415 -389.37415 0.0072583252 0.024237092 0.0091220347 -0.011584151 -389.37415 0 1137459 -389.37415 -389.37415 -0.061948582 -0.053023095 -0.057994062 -0.074828588 -389.37415 0 Loop time of 0.416464 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374105121 -389.374153485 -389.374153485 Force two-norm initial, final = 0.13801 0.000131637 Force max component initial, final = 0.134789 9.04499e-05 Final line search alpha, max atom move = 1 9.04499e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35147 | 0.35147 | 0.35147 | 0.0 | 84.39 Neigh | 0.0089221 | 0.0089221 | 0.0089221 | 0.0 | 2.14 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 3.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.15 Other | | 0.04256 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1137459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137459 -389.3819 -389.3819 -10.507561 -0.0012814527 -6.7951988 -24.726204 -389.3819 0 1137500 -389.38196 -389.38196 -3.5404953 1.6955402 -10.821661 -1.4953652 -389.38196 0 1137600 -389.38196 -389.38196 0.34434121 -0.59627924 0.30984098 1.3194619 -389.38196 0 1137700 -389.38196 -389.38196 -0.001114847 -0.078813974 -0.0062745928 0.081744026 -389.38196 0 1137800 -389.38196 -389.38196 0.0006574855 -0.058289393 -0.02086877 0.08113062 -389.38196 0 1137900 -389.38196 -389.38196 0.00019657949 -0.00014531068 0.0001507397 0.00058430946 -389.38196 0 1138000 -389.38196 -389.38196 6.675378e-06 -6.3056752e-06 -4.594433e-05 7.2276139e-05 -389.38196 0 1138100 -389.38196 -389.38196 5.2425261e-08 6.4316554e-08 7.7060882e-08 1.5898346e-08 -389.38196 0 1138169 -389.38196 -389.38196 2.3430315e-10 1.5128248e-09 3.7555743e-09 -4.5654896e-09 -389.38196 0 Loop time of 0.620254 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381897356 -389.38196285 -389.38196285 Force two-norm initial, final = 0.0478438 1.53763e-11 Force max component initial, final = 0.0298901 5.51892e-12 Final line search alpha, max atom move = 1 5.51892e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52535 | 0.52535 | 0.52535 | 0.0 | 84.70 Neigh | 0.011523 | 0.011523 | 0.011523 | 0.0 | 1.86 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 3.06 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.13 Other | | 0.06343 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1138169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138169 -389.39789 -389.39789 -50.558 13.68263 -24.416305 -140.94032 -389.39789 0 1138200 -389.39823 -389.39823 12.294503 9.4382583 23.526443 3.9188068 -389.39823 0 1138300 -389.39826 -389.39826 -2.4622011 3.3342031 -9.0356911 -1.6851153 -389.39826 0 1138400 -389.39827 -389.39827 0.078251908 0.15282124 -0.10434569 0.18628018 -389.39827 0 1138500 -389.39827 -389.39827 0.094519716 -0.047397551 0.17525913 0.15569757 -389.39827 0 1138600 -389.39827 -389.39827 -0.010107871 -0.017850023 -0.036926242 0.024452653 -389.39827 0 1138656 -389.39827 -389.39827 -0.076469598 -0.12448659 -0.10175875 -0.0031634438 -389.39827 0 Loop time of 0.467014 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397891562 -389.398266328 -389.398266328 Force two-norm initial, final = 0.189343 0.000195265 Force max component initial, final = 0.17037 0.000150465 Final line search alpha, max atom move = 1 0.000150465 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36512 | 0.36512 | 0.36512 | 0.0 | 78.18 Neigh | 0.041013 | 0.041013 | 0.041013 | 0.0 | 8.78 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 3.36 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04453 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 96 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 : 1138656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138656 -389.42392 -389.42392 -85.080267 27.243971 -49.951294 -232.53348 -389.42392 0 1138700 -389.42475 -389.42475 -0.76368212 -8.0668406 4.4136316 1.3621627 -389.42475 0 1138800 -389.42479 -389.42479 1.0556437 2.706306 3.9955147 -3.5348896 -389.42479 0 1138900 -389.42479 -389.42479 0.093501277 0.1942589 0.063485483 0.02275945 -389.42479 0 1139000 -389.42479 -389.42479 0.010879262 -0.010803675 0.026301581 0.017139878 -389.42479 0 1139060 -389.42479 -389.42479 -0.0011144797 0.0015998838 0.0013862058 -0.0063295287 -389.42479 0 Loop time of 0.392766 on 1 procs for 404 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 = -389.42392313 -389.424791836 -389.424791836 Force two-norm initial, final = 0.310051 1.17912e-05 Force max component initial, final = 0.281058 7.65027e-06 Final line search alpha, max atom move = 1 7.65027e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3028 | 0.3028 | 0.3028 | 0.0 | 77.09 Neigh | 0.037858 | 0.037858 | 0.037858 | 0.0 | 9.64 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.43 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.12 Other | | 0.03808 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1139060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139060 -389.46047 -389.46047 -128.06489 8.4118587 -81.792057 -310.81446 -389.46047 0 1139100 -389.46191 -389.46191 -4.186893 -0.72349144 -58.29419 46.457003 -389.46191 0 1139200 -389.46197 -389.46197 0.69421111 -0.29910797 2.7824233 -0.400682 -389.46197 0 1139300 -389.46197 -389.46197 1.5213269 1.0971789 3.5229531 -0.056151401 -389.46197 0 1139400 -389.46197 -389.46197 1.1973345 0.32532796 1.6425992 1.6240764 -389.46197 0 1139500 -389.46197 -389.46197 0.15291558 0.14834064 0.1143718 0.1960343 -389.46197 0 1139600 -389.46197 -389.46197 0.0016361061 0.014042324 -0.017973779 0.0088397739 -389.46197 0 1139700 -389.46197 -389.46197 -0.00031751817 -0.00027751769 -0.00052245493 -0.0001525819 -389.46197 0 1139800 -389.46197 -389.46197 8.9560792e-06 9.5978489e-06 8.8989869e-06 8.3714019e-06 -389.46197 0 1139855 -389.46197 -389.46197 7.1807553e-08 2.7643824e-09 -9.6052824e-09 2.2226356e-07 -389.46197 0 Loop time of 0.730236 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460471753 -389.461969618 -389.461969618 Force two-norm initial, final = 0.414801 3.05729e-10 Force max component initial, final = 0.37561 2.6859e-10 Final line search alpha, max atom move = 1 2.6859e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.597 | 0.597 | 0.597 | 0.0 | 81.75 Neigh | 0.034652 | 0.034652 | 0.034652 | 0.0 | 4.75 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.23 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.13 Other | | 0.07383 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1139855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139855 -389.50652 -389.50652 -149.92731 24.691137 -104.73828 -369.7348 -389.50652 0 1139900 -389.5085 -389.5085 2.9912349 -4.7344618 7.9091593 5.7990073 -389.5085 0 1140000 -389.50857 -389.50857 -2.2367908 -3.0884174 -4.6099667 0.98801173 -389.50857 0 1140100 -389.50857 -389.50857 -3.9326434 -4.0678198 -2.8354451 -4.8946653 -389.50857 0 1140200 -389.50857 -389.50857 -0.11356604 -0.70633758 -0.091541671 0.45718114 -389.50857 0 1140300 -389.50857 -389.50857 0.00068517063 -0.0025449867 0.0074773842 -0.0028768855 -389.50857 0 Loop time of 0.421409 on 1 procs for 445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506523007 -389.508572806 -389.508572806 Force two-norm initial, final = 0.494878 1.10939e-05 Force max component initial, final = 0.446708 9.03203e-06 Final line search alpha, max atom move = 1 9.03203e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33479 | 0.33479 | 0.33479 | 0.0 | 79.45 Neigh | 0.03091 | 0.03091 | 0.03091 | 0.0 | 7.33 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 3.31 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.13 Other | | 0.04113 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1140300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140300 -389.55855 -389.55855 -147.91816 79.18597 -112.00625 -410.93419 -389.55855 0 1140400 -389.56089 -389.56089 0.35244275 10.527527 -7.7768396 -1.6933589 -389.56089 0 1140500 -389.56091 -389.56091 -1.0752279 -5.7819547 0.35599782 2.2002732 -389.56091 0 1140600 -389.56092 -389.56092 2.0944852 1.6695767 1.3077167 3.3061622 -389.56092 0 1140700 -389.56092 -389.56092 -0.43118269 -0.52287406 -1.01728 0.24660603 -389.56092 0 1140800 -389.56092 -389.56092 0.5621157 0.34548168 0.87576251 0.4651029 -389.56092 0 1140900 -389.56092 -389.56092 -0.16416402 0.0096670414 -0.35327124 -0.14888785 -389.56092 0 1141000 -389.56092 -389.56092 -0.06418741 -0.13786282 0.049392726 -0.10409214 -389.56092 0 1141100 -389.56092 -389.56092 -0.00010383811 0.00016404228 -0.00066664852 0.0001910919 -389.56092 0 1141200 -389.56092 -389.56092 -4.0334407e-06 6.203752e-05 -5.5346831e-05 -1.8791011e-05 -389.56092 0 1141300 -389.56092 -389.56092 1.9475799e-08 3.6231281e-08 1.9127866e-08 3.0682505e-09 -389.56092 0 1141400 -389.56092 -389.56092 -1.6844908e-09 2.1227995e-09 -6.5453689e-09 -6.3090309e-10 -389.56092 0 1141468 -389.56092 -389.56092 -3.6657339e-09 -6.8596697e-09 -1.6372013e-09 -2.5003308e-09 -389.56092 0 Loop time of 1.09279 on 1 procs for 1168 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558550033 -389.560917092 -389.560917092 Force two-norm initial, final = 0.552574 9.96624e-12 Force max component initial, final = 0.496349 8.28266e-12 Final line search alpha, max atom move = 1 8.28266e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90014 | 0.90014 | 0.90014 | 0.0 | 82.37 Neigh | 0.045035 | 0.045035 | 0.045035 | 0.0 | 4.12 Comm | 0.034651 | 0.034651 | 0.034651 | 0.0 | 3.17 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.13 Other | | 0.1113 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 104 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 : 1141468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141468 -389.61111 -389.61111 -139.41536 128.2822 -109.5641 -436.96418 -389.61111 0 1141500 -389.61329 -389.61329 -10.753376 -24.167345 2.1365822 -10.229365 -389.61329 0 1141600 -389.61349 -389.61349 0.55586792 0.59908602 0.59542047 0.47309726 -389.61349 0 1141700 -389.6135 -389.6135 -0.12965949 0.64335888 0.27974938 -1.3120867 -389.6135 0 1141800 -389.6135 -389.6135 -0.015052299 -0.0074646882 -0.025475603 -0.012216607 -389.6135 0 1141900 -389.6135 -389.6135 -2.490598e-05 -2.7930065e-05 -1.5988273e-05 -3.0799603e-05 -389.6135 0 1142000 -389.6135 -389.6135 1.4429224e-09 -7.1330865e-10 2.4132218e-09 2.628854e-09 -389.6135 0 1142066 -389.6135 -389.6135 9.3935234e-10 -1.7036234e-09 -1.4049762e-09 5.9266567e-09 -389.6135 0 Loop time of 0.539843 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611113591 -389.613495911 -389.613495911 Force two-norm initial, final = 0.591033 1.01286e-11 Force max component initial, final = 0.527643 7.15681e-12 Final line search alpha, max atom move = 1 7.15681e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45013 | 0.45013 | 0.45013 | 0.0 | 83.38 Neigh | 0.016768 | 0.016768 | 0.016768 | 0.0 | 3.11 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 3.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.13 Other | | 0.05505 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1142066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142066 -389.65753 -389.65753 -117.22938 159.54227 -100.70844 -410.52197 -389.65753 0 1142100 -389.65921 -389.65921 -104.71327 -107.46659 -59.049295 -147.62391 -389.65921 0 1142200 -389.65937 -389.65937 -1.0665801 -2.5065137 -0.2255967 -0.46762987 -389.65937 0 1142300 -389.65937 -389.65937 0.21475775 0.38920659 0.20486039 0.050206256 -389.65937 0 1142400 -389.65937 -389.65937 0.20966884 0.34120801 0.40372037 -0.11592186 -389.65937 0 1142500 -389.65937 -389.65937 -0.058821538 -0.010246462 -0.087745257 -0.078472894 -389.65937 0 1142600 -389.65937 -389.65937 7.5387123e-05 0.00029547834 0.00032262039 -0.00039193736 -389.65937 0 1142700 -389.65937 -389.65937 8.0237245e-05 -2.7406653e-06 0.00014641887 9.7033526e-05 -389.65937 0 1142800 -389.65937 -389.65937 -1.2560031e-06 -1.5418262e-06 -1.4041476e-06 -8.2203535e-07 -389.65937 0 1142890 -389.65937 -389.65937 4.9043377e-10 3.602567e-10 9.7009197e-09 -8.5898751e-09 -389.65937 0 Loop time of 0.716906 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 = -389.657529443 -389.659373586 -389.659373586 Force two-norm initial, final = 0.564362 2.42386e-11 Force max component initial, final = 0.495578 1.1709e-11 Final line search alpha, max atom move = 1 1.1709e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59314 | 0.59314 | 0.59314 | 0.0 | 82.74 Neigh | 0.028066 | 0.028066 | 0.028066 | 0.0 | 3.91 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 3.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.13 Other | | 0.07193 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 69 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 : 1142890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142890 -389.68943 -389.68943 -71.493264 173.71673 -85.496393 -302.70013 -389.68943 0 1142900 -389.69001 -389.69001 -177.82032 -146.77212 -297.74161 -88.94723 -389.69001 0 1143000 -389.69026 -389.69026 -4.0888537 -6.5816887 -0.3242883 -5.3605842 -389.69026 0 1143100 -389.69026 -389.69026 0.69168708 0.15889758 1.107221 0.8089427 -389.69026 0 1143200 -389.69026 -389.69026 0.12385448 0.27256147 -0.10645269 0.20545467 -389.69026 0 1143300 -389.69026 -389.69026 -0.0035855994 -0.023793057 0.0071058221 0.0059304369 -389.69026 0 1143381 -389.69026 -389.69026 3.0622563e-05 3.4778677e-05 2.8607854e-05 2.8481158e-05 -389.69026 0 Loop time of 0.457521 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.689433316 -389.69026496 -389.69026496 Force two-norm initial, final = 0.44323 9.45334e-08 Force max component initial, final = 0.365331 4.19622e-08 Final line search alpha, max atom move = 1 4.19622e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36656 | 0.36656 | 0.36656 | 0.0 | 80.12 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 6.63 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.24 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04513 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1143381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143381 -389.6982 -389.6982 -7.6224742 165.16323 -63.806178 -124.22447 -389.6982 0 1143400 -389.69826 -389.69826 -1.1254883 -11.854992 0.50077997 7.9777473 -389.69826 0 1143500 -389.69828 -389.69828 -0.1248867 -0.10915302 -0.092207202 -0.17329987 -389.69828 0 1143600 -389.69828 -389.69828 -0.19580448 -0.32667558 0.12824515 -0.38898301 -389.69828 0 1143700 -389.69828 -389.69828 0.014216469 0.046981491 0.037598459 -0.041930542 -389.69828 0 1143800 -389.69828 -389.69828 0.0011154466 0.0021171701 0.00010887673 0.0011202929 -389.69828 0 1143900 -389.69828 -389.69828 4.6014225e-08 6.9785439e-07 -9.0564238e-07 3.4583066e-07 -389.69828 0 1144000 -389.69828 -389.69828 1.2365724e-09 -2.0165018e-08 1.8631707e-10 2.3688418e-08 -389.69828 0 1144100 -389.69828 -389.69828 7.9016798e-10 5.9516404e-10 1.115102e-09 6.6023787e-10 -389.69828 0 1144147 -389.69828 -389.69828 1.5456556e-10 1.1784766e-10 2.097325e-10 1.3611652e-10 -389.69828 0 Loop time of 0.659867 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 = -389.698204192 -389.698281301 -389.698281301 Force two-norm initial, final = 0.261457 1.33696e-12 Force max component initial, final = 0.199307 4.61423e-13 Final line search alpha, max atom move = 1 4.61423e-13 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55969 | 0.55969 | 0.55969 | 0.0 | 84.82 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 1.56 Comm | 0.02037 | 0.02037 | 0.02037 | 0.0 | 3.09 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.13 Other | | 0.06847 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1144147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144147 -389.67825 -389.67825 63.122852 127.52601 -39.466666 101.30921 -389.67825 0 1144200 -389.67866 -389.67866 -22.756488 -31.145956 -16.097385 -21.026122 -389.67866 0 1144300 -389.67867 -389.67867 1.3048696 1.1996674 1.909023 0.80591837 -389.67867 0 1144400 -389.67867 -389.67867 0.97469161 0.59346198 1.6845706 0.64604223 -389.67867 0 1144500 -389.67867 -389.67867 0.21099699 -2.1482652 2.1762502 0.60500599 -389.67867 0 1144600 -389.67867 -389.67867 -0.028125669 0.023311447 -0.21168684 0.10399839 -389.67867 0 1144700 -389.67867 -389.67867 -0.0098590835 -0.041777939 0.0085096301 0.0036910585 -389.67867 0 1144800 -389.67867 -389.67867 0.0035453491 0.0063210281 -0.0049349602 0.0092499795 -389.67867 0 1144893 -389.67867 -389.67867 -6.6791323e-05 0.0013364401 0.00054116565 -0.0020779797 -389.67867 0 Loop time of 0.663984 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.67824631 -389.678667252 -389.678667252 Force two-norm initial, final = 0.221273 3.13698e-06 Force max component initial, final = 0.153884 2.50756e-06 Final line search alpha, max atom move = 1 2.50756e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55323 | 0.55323 | 0.55323 | 0.0 | 83.32 Neigh | 0.018795 | 0.018795 | 0.018795 | 0.0 | 2.83 Comm | 0.021056 | 0.021056 | 0.021056 | 0.0 | 3.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.14 Other | | 0.06984 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 45 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 : 1144893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144893 -389.62939 -389.62939 130.15922 61.673976 -20.840718 349.64439 -389.62939 0 1144900 -389.63093 -389.63093 -3.1949487 -56.341452 -3.2870801 50.043686 -389.63093 0 1145000 -389.63149 -389.63149 0.73852201 1.9876719 0.89119512 -0.66330096 -389.63149 0 1145100 -389.6315 -389.6315 0.22179324 0.35136201 0.14557781 0.16843988 -389.6315 0 1145200 -389.6315 -389.6315 0.10959629 0.24552677 0.11701203 -0.033749919 -389.6315 0 1145300 -389.6315 -389.6315 -0.091724399 -0.38890663 0.013378307 0.10035513 -389.6315 0 1145350 -389.6315 -389.6315 0.0070646692 0.0062519655 0.016596034 -0.0016539916 -389.6315 0 Loop time of 0.414578 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 = -389.629390514 -389.63149561 -389.63149561 Force two-norm initial, final = 0.468967 2.37101e-05 Force max component initial, final = 0.421956 2.00326e-05 Final line search alpha, max atom move = 1 2.00326e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3371 | 0.3371 | 0.3371 | 0.0 | 81.31 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 5.17 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 3.31 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.13 Other | | 0.04166 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1145350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145350 -389.55682 -389.55682 189.09473 -14.77015 -11.83525 593.88958 -389.55682 0 1145400 -389.56129 -389.56129 -13.533052 -3.5094572 -32.999254 -4.0904437 -389.56129 0 1145500 -389.56142 -389.56142 1.2289643 10.30912 0.048695571 -6.6709226 -389.56142 0 1145600 -389.56143 -389.56143 1.0051725 -0.65445985 1.4418899 2.2280874 -389.56143 0 1145700 -389.56143 -389.56143 0.00065037155 -0.0016870764 -0.0028108523 0.0064490433 -389.56143 0 1145800 -389.56143 -389.56143 9.5619267e-05 -1.6318718e-05 0.00021643936 8.6737157e-05 -389.56143 0 1145900 -389.56143 -389.56143 -8.0357089e-09 -1.5743444e-06 -9.0727788e-08 1.6409651e-06 -389.56143 0 1145911 -389.56143 -389.56143 -9.2951417e-09 -2.5753016e-08 2.2366806e-08 -2.4499215e-08 -389.56143 0 Loop time of 0.543742 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556823887 -389.561428331 -389.561428331 Force two-norm initial, final = 0.766942 1.29821e-10 Force max component initial, final = 0.716875 3.10996e-11 Final line search alpha, max atom move = 1 3.10996e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43603 | 0.43603 | 0.43603 | 0.0 | 80.19 Neigh | 0.035029 | 0.035029 | 0.035029 | 0.0 | 6.44 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 3.26 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05414 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 76 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 : 1145911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145911 -389.46962 -389.46962 250.31234 -57.256249 2.1386346 806.05462 -389.46962 0 1146000 -389.4767 -389.4767 -5.9342051 0.93116085 -12.502428 -6.2313481 -389.4767 0 1146100 -389.47677 -389.47677 0.032422399 0.10844182 0.11882073 -0.12999536 -389.47677 0 1146200 -389.47677 -389.47677 -0.11161778 -0.068119159 0.24342513 -0.51015931 -389.47677 0 1146279 -389.47677 -389.47677 -0.0025156932 0.012748075 0.019010452 -0.039305606 -389.47677 0 Loop time of 0.365223 on 1 procs for 368 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469619349 -389.476767378 -389.476767378 Force two-norm initial, final = 1.0294 0.000109878 Force max component initial, final = 0.973306 4.74579e-05 Final line search alpha, max atom move = 1 4.74579e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 74.68 Neigh | 0.045342 | 0.045342 | 0.045342 | 0.0 | 12.41 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 3.52 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.12 Other | | 0.03376 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146279 -389.37922 -389.37922 312.84344 -36.186489 31.6683 943.04852 -389.37922 0 1146300 -389.38664 -389.38664 -38.558072 -68.064258 191.1224 -238.73236 -389.38664 0 1146400 -389.38801 -389.38801 -1.6900948 -1.9103042 -2.5577831 -0.602197 -389.38801 0 1146500 -389.38802 -389.38802 -0.60208125 0.21993446 -1.045623 -0.98055522 -389.38802 0 1146600 -389.38802 -389.38802 0.0086612146 0.024340418 -0.02847093 0.030114156 -389.38802 0 1146700 -389.38802 -389.38802 0.0042940622 -0.012449053 0.0035833931 0.021747846 -389.38802 0 1146800 -389.38802 -389.38802 1.1870453e-05 0.00026712581 -0.00013153009 -9.9984361e-05 -389.38802 0 1146900 -389.38802 -389.38802 -6.4867561e-08 -4.1891305e-07 -2.1819774e-07 4.4250811e-07 -389.38802 0 1146965 -389.38802 -389.38802 5.5678243e-09 6.1046625e-09 4.8366501e-09 5.7621603e-09 -389.38802 0 Loop time of 0.637851 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379223337 -389.388023034 -389.388023034 Force two-norm initial, final = 1.19442 1.42905e-11 Force max component initial, final = 1.13925 7.37967e-12 Final line search alpha, max atom move = 1 7.37967e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51112 | 0.51112 | 0.51112 | 0.0 | 80.13 Neigh | 0.041272 | 0.041272 | 0.041272 | 0.0 | 6.47 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 3.25 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.13 Other | | 0.06372 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1146965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146965 -389.29547 -389.29547 335.30005 3.9765295 51.495903 950.42772 -389.29547 0 1147000 -389.30329 -389.30329 -4.6351968 17.96698 -20.956938 -10.915632 -389.30329 0 1147100 -389.30403 -389.30403 0.75617336 1.5107931 1.1258631 -0.36813611 -389.30403 0 1147200 -389.30403 -389.30403 3.0907938 3.6146611 4.6666952 0.99102518 -389.30403 0 1147300 -389.30403 -389.30403 -0.73276804 -0.86643428 0.1365645 -1.4684343 -389.30403 0 1147356 -389.30403 -389.30403 0.0058160472 0.040589612 -0.024837568 0.0016960978 -389.30403 0 Loop time of 0.374214 on 1 procs for 391 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 = -389.295474136 -389.304030613 -389.304030613 Force two-norm initial, final = 1.20172 7.76629e-05 Force max component initial, final = 1.14882 4.90932e-05 Final line search alpha, max atom move = 1 4.90932e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28935 | 0.28935 | 0.28935 | 0.0 | 77.32 Neigh | 0.036841 | 0.036841 | 0.036841 | 0.0 | 9.85 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 3.38 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03486 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1147356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147356 -389.32854 -389.32854 -120.75715 -35.528419 -1.231661 -325.51136 -389.32854 0 1147400 -389.32942 -389.32942 16.367624 9.9574191 19.167608 19.977846 -389.32942 0 1147500 -389.32951 -389.32951 -1.5765539 -8.2305229 -4.2288718 7.7297331 -389.32951 0 1147600 -389.32952 -389.32952 -0.12431831 0.12394753 -0.14255533 -0.35434712 -389.32952 0 1147700 -389.32952 -389.32952 -0.12234304 -0.66234645 0.38205195 -0.086734626 -389.32952 0 1147800 -389.32952 -389.32952 0.01636599 0.14641116 -0.08806611 -0.0092470772 -389.32952 0 1147882 -389.32952 -389.32952 0.0084574995 -0.059292896 0.043764885 0.040900509 -389.32952 0 Loop time of 0.535954 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328538734 -389.329518179 -389.329518179 Force two-norm initial, final = 0.409266 0.000103702 Force max component initial, final = 0.393687 7.1696e-05 Final line search alpha, max atom move = 1 7.1696e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40852 | 0.40852 | 0.40852 | 0.0 | 76.22 Neigh | 0.057229 | 0.057229 | 0.057229 | 0.0 | 10.68 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 3.44 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.12 Other | | 0.05101 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 128 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 : 1147882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147882 -389.2459 -389.2459 299.92461 -6.9154976 32.62843 874.0609 -389.2459 0 1147900 -389.25174 -389.25174 -288.12721 -251.47676 -215.64114 -397.26374 -389.25174 0 1148000 -389.25291 -389.25291 7.211668 3.5345222 9.362531 8.7379508 -389.25291 0 1148100 -389.25293 -389.25293 0.37305773 0.41540752 2.4024165 -1.6986509 -389.25293 0 1148200 -389.25293 -389.25293 1.0011369 0.8768823 1.0207937 1.1057348 -389.25293 0 1148300 -389.25293 -389.25293 -0.01648773 -0.079919442 0.028703859 0.0017523936 -389.25293 0 1148400 -389.25293 -389.25293 -0.036165608 -0.024138829 0.014053485 -0.098411481 -389.25293 0 1148500 -389.25293 -389.25293 -0.0024137873 -0.011145387 -0.0046424099 0.0085464354 -389.25293 0 1148600 -389.25293 -389.25293 2.4686341e-05 2.6555679e-05 1.3587716e-05 3.3915628e-05 -389.25293 0 1148617 -389.25293 -389.25293 -4.7130683e-05 -9.3611621e-05 -8.8207058e-05 4.0426629e-05 -389.25293 0 Loop time of 0.69094 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245899004 -389.252932912 -389.252932912 Force two-norm initial, final = 1.10279 1.68702e-07 Force max component initial, final = 1.05689 1.13255e-07 Final line search alpha, max atom move = 1 1.13255e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55102 | 0.55102 | 0.55102 | 0.0 | 79.75 Neigh | 0.047863 | 0.047863 | 0.047863 | 0.0 | 6.93 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 3.29 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.12 Other | | 0.06834 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148617 -389.18133 -389.18133 217.16254 -68.248251 -11.590017 731.3259 -389.18133 0 1148700 -389.18621 -389.18621 2.8105903 -32.62718 33.022767 8.0361838 -389.18621 0 1148800 -389.1863 -389.1863 0.63483097 -0.25570074 2.2499343 -0.089740646 -389.1863 0 1148900 -389.1863 -389.1863 0.49695643 0.14950245 0.49261451 0.84875233 -389.1863 0 1149000 -389.1863 -389.1863 0.84166866 0.19906532 1.2676847 1.058256 -389.1863 0 1149100 -389.1863 -389.1863 -0.027417516 -0.019735707 -0.034771257 -0.027745583 -389.1863 0 1149200 -389.1863 -389.1863 -6.5057118e-05 -4.6108214e-05 -5.9838796e-05 -8.9224345e-05 -389.1863 0 1149209 -389.1863 -389.1863 4.7493491e-05 0.00017136813 -0.00051477697 0.00048588931 -389.1863 0 Loop time of 0.570679 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 = -389.181333719 -389.186296165 -389.186296165 Force two-norm initial, final = 0.927228 8.82698e-07 Force max component initial, final = 0.884764 6.23024e-07 Final line search alpha, max atom move = 1 6.23024e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45505 | 0.45505 | 0.45505 | 0.0 | 79.74 Neigh | 0.039234 | 0.039234 | 0.039234 | 0.0 | 6.87 Comm | 0.018933 | 0.018933 | 0.018933 | 0.0 | 3.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Other | | 0.05665 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149209 -389.12519 -389.12519 129.4467 -133.20863 -54.074116 575.62284 -389.12519 0 1149300 -389.12836 -389.12836 -2.789343 -0.26504036 0.63228428 -8.7352729 -389.12836 0 1149400 -389.12837 -389.12837 -0.16288344 -0.0062031857 -0.16323155 -0.31921559 -389.12837 0 1149500 -389.12837 -389.12837 0.067422734 -0.081774347 -0.10033819 0.38438074 -389.12837 0 1149600 -389.12837 -389.12837 0.15359578 0.25326677 0.090202358 0.11731823 -389.12837 0 1149700 -389.12837 -389.12837 -0.00055903786 0.017163723 -0.0065829269 -0.01225791 -389.12837 0 1149800 -389.12837 -389.12837 1.8576722e-06 -1.6135501e-06 6.1396485e-05 -5.4209919e-05 -389.12837 0 1149900 -389.12837 -389.12837 1.7368523e-06 -1.8671913e-06 3.3983679e-06 3.6793803e-06 -389.12837 0 1149945 -389.12837 -389.12837 4.4174315e-09 -4.0458987e-08 3.5811141e-08 1.790014e-08 -389.12837 0 Loop time of 0.679472 on 1 procs for 736 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12518994 -389.128371695 -389.128371695 Force two-norm initial, final = 0.749276 9.71462e-11 Force max component initial, final = 0.696668 4.89831e-11 Final line search alpha, max atom move = 1 4.89831e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55791 | 0.55791 | 0.55791 | 0.0 | 82.11 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 4.10 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 3.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Other | | 0.07084 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1149945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149945 -389.07721 -389.07721 90.608285 -112.75464 -68.074551 452.65404 -389.07721 0 1150000 -389.07922 -389.07922 -3.9369158 -9.9551535 -2.5414527 0.68585872 -389.07922 0 1150100 -389.07928 -389.07928 1.653039 1.483424 0.21733214 3.2583608 -389.07928 0 1150200 -389.07928 -389.07928 -0.40367872 -0.46050516 -0.58556793 -0.16496309 -389.07928 0 1150300 -389.07928 -389.07928 0.43059595 0.1412265 0.85570143 0.29485992 -389.07928 0 1150400 -389.07928 -389.07928 0.0033288308 0.0022962153 0.0087419949 -0.0010517178 -389.07928 0 1150467 -389.07928 -389.07928 -0.00029991734 -0.00012155921 0.00071627426 -0.0014944671 -389.07928 0 Loop time of 0.464175 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 = -389.077214406 -389.079283874 -389.079283874 Force two-norm initial, final = 0.596526 2.74808e-06 Force max component initial, final = 0.547987 1.80911e-06 Final line search alpha, max atom move = 1 1.80911e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38347 | 0.38347 | 0.38347 | 0.0 | 82.61 Neigh | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.79 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 3.21 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04752 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1150467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150467 -389.04 -389.04 92.404084 -20.813965 -59.559873 357.58609 -389.04 0 1150500 -389.04128 -389.04128 33.632025 56.440947 -8.2738706 52.728999 -389.04128 0 1150600 -389.04136 -389.04136 -0.7075773 -2.5054844 -0.20078628 0.58353882 -389.04136 0 1150700 -389.04136 -389.04136 -0.17355423 -0.22514437 -0.2768201 -0.018698222 -389.04136 0 1150800 -389.04136 -389.04136 0.010122253 -0.060118352 0.26468018 -0.17419507 -389.04136 0 1150900 -389.04136 -389.04136 0.00025229418 0.0027292758 -0.0034776347 0.0015052415 -389.04136 0 1151000 -389.04136 -389.04136 8.6124014e-05 -5.56189e-05 6.4307605e-05 0.00024968334 -389.04136 0 1151100 -389.04136 -389.04136 9.9554474e-09 3.0721088e-08 8.1507462e-09 -9.0054925e-09 -389.04136 0 1151136 -389.04136 -389.04136 1.6091312e-09 2.1271672e-09 2.1591603e-09 5.4106629e-10 -389.04136 0 Loop time of 0.618732 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039997278 -389.041358898 -389.041358898 Force two-norm initial, final = 0.461548 1.50416e-11 Force max component initial, final = 0.432987 2.7445e-12 Final line search alpha, max atom move = 1 2.7445e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49952 | 0.49952 | 0.49952 | 0.0 | 80.73 Neigh | 0.035877 | 0.035877 | 0.035877 | 0.0 | 5.80 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 3.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.13 Other | | 0.06215 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1151136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151136 -389.01604 -389.01604 96.927666 71.107998 -46.4645 266.1395 -389.01604 0 1151200 -389.01682 -389.01682 0.74030896 6.0830049 -5.8041937 1.9421157 -389.01682 0 1151300 -389.01683 -389.01683 -0.061543252 0.77980053 -2.6249901 1.6605599 -389.01683 0 1151400 -389.01683 -389.01683 -1.4235495 -1.7963542 1.298008 -3.7723024 -389.01683 0 1151500 -389.01684 -389.01684 -0.26333273 -1.9818216 2.5020836 -1.3102602 -389.01684 0 1151600 -389.01684 -389.01684 0.049983465 -0.20086668 0.11232887 0.23848821 -389.01684 0 1151700 -389.01684 -389.01684 0.0070376693 -0.0036263374 0.0092659728 0.015473372 -389.01684 0 1151716 -389.01684 -389.01684 0.003207151 -0.017197905 0.032195484 -0.0053761252 -389.01684 0 Loop time of 0.543352 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016039954 -389.016836215 -389.016836215 Force two-norm initial, final = 0.354624 4.5986e-05 Force max component initial, final = 0.322321 3.90004e-05 Final line search alpha, max atom move = 1 3.90004e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44893 | 0.44893 | 0.44893 | 0.0 | 82.62 Neigh | 0.020483 | 0.020483 | 0.020483 | 0.0 | 3.77 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 3.17 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.05589 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1151716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151716 -389.00453 -389.00453 71.642965 90.805108 -36.182662 160.30645 -389.00453 0 1151800 -389.00483 -389.00483 0.011635451 1.4365384 -0.09199044 -1.3096416 -389.00483 0 1151900 -389.00484 -389.00484 -0.14500414 -0.15654362 -0.22551212 -0.05295667 -389.00484 0 1151986 -389.00484 -389.00484 0.0057780133 0.0042409749 0.0076592062 0.0054338587 -389.00484 0 Loop time of 0.244043 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00452955 -389.00483806 -389.00483806 Force two-norm initial, final = 0.236648 1.29382e-05 Force max component initial, final = 0.194182 9.27922e-06 Final line search alpha, max atom move = 1 9.27922e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19195 | 0.19195 | 0.19195 | 0.0 | 78.65 Neigh | 0.0206 | 0.0206 | 0.0206 | 0.0 | 8.44 Comm | 0.0080681 | 0.0080681 | 0.0080681 | 0.0 | 3.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.12 Other | | 0.02308 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1151986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151986 -389.0016 -389.0016 21.004411 38.484464 -22.062637 46.591406 -389.0016 0 1152000 -389.00162 -389.00162 1.2470416 -1.9654186 5.2528929 0.45365057 -389.00162 0 1152100 -389.00163 -389.00163 0.42370136 0.6847194 1.4257141 -0.83932941 -389.00163 0 1152200 -389.00163 -389.00163 0.40706285 0.13233195 0.93790204 0.15095455 -389.00163 0 1152300 -389.00163 -389.00163 0.34810139 0.083014398 0.50519587 0.45609389 -389.00163 0 1152400 -389.00163 -389.00163 -0.062625544 -0.10005419 -0.0036641238 -0.084158323 -389.00163 0 1152500 -389.00163 -389.00163 -0.0019064082 -0.0089885014 0.00022272943 0.0030465473 -389.00163 0 1152600 -389.00163 -389.00163 -5.6392985e-05 -6.7516314e-05 0.00029884706 -0.0004005097 -389.00163 0 1152613 -389.00163 -389.00163 4.3258756e-06 3.1955614e-06 1.6504045e-08 9.7655612e-06 -389.00163 0 Loop time of 0.546289 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001598737 -389.001629261 -389.001629261 Force two-norm initial, final = 0.0806167 5.11116e-08 Force max component initial, final = 0.0564442 1.18308e-08 Final line search alpha, max atom move = 1 1.18308e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46378 | 0.46378 | 0.46378 | 0.0 | 84.90 Neigh | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 1.59 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 3.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.15 Other | | 0.05617 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152613 -389.00512 -389.00512 -31.818588 -26.79725 -5.3980553 -63.260458 -389.00512 0 1152700 -389.00517 -389.00517 -0.11672157 1.2722571 -0.67436791 -0.94805393 -389.00517 0 1152800 -389.00517 -389.00517 -0.047595096 0.15525613 -0.073306863 -0.22473456 -389.00517 0 1152900 -389.00517 -389.00517 -0.0017022094 -0.0078109498 0.0076324068 -0.0049280851 -389.00517 0 1153000 -389.00517 -389.00517 -4.6755922e-05 -4.7106646e-05 -5.0215519e-05 -4.2945601e-05 -389.00517 0 1153047 -389.00517 -389.00517 3.4901814e-07 5.0654208e-07 2.0335518e-07 3.3715717e-07 -389.00517 0 Loop time of 0.394995 on 1 procs for 434 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005123949 -389.005168096 -389.005168096 Force two-norm initial, final = 0.0866314 2.35411e-09 Force max component initial, final = 0.0766412 6.1366e-10 Final line search alpha, max atom move = 1 6.1366e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33399 | 0.33399 | 0.33399 | 0.0 | 84.56 Neigh | 0.0065072 | 0.0065072 | 0.0065072 | 0.0 | 1.65 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 3.10 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.14 Other | | 0.04161 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1153047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153047 -389.01767 -389.01767 -78.847454 -71.85685 8.843291 -173.5288 -389.01767 0 1153100 -389.01801 -389.01801 11.346353 11.474627 18.323147 4.2412836 -389.01801 0 1153200 -389.01802 -389.01802 0.31968801 0.15927792 0.46832765 0.33145846 -389.01802 0 1153300 -389.01802 -389.01802 0.28532669 0.52282745 0.18205178 0.15110084 -389.01802 0 1153400 -389.01803 -389.01803 0.021247487 0.28628895 0.061630652 -0.28417714 -389.01803 0 1153500 -389.01803 -389.01803 0.0097249247 0.016037084 0.013919852 -0.00078216267 -389.01803 0 1153600 -389.01803 -389.01803 0.0029450596 0.0015957401 0.0037464056 0.003493033 -389.01803 0 1153700 -389.01803 -389.01803 4.2153112e-05 0.00050348851 -0.00018812504 -0.00018890414 -389.01803 0 1153800 -389.01803 -389.01803 -1.3922869e-07 1.9567175e-06 8.3972673e-07 -3.2141303e-06 -389.01803 0 1153852 -389.01803 -389.01803 -5.3709437e-09 -1.5376667e-08 -1.896485e-08 1.8228687e-08 -389.01803 0 Loop time of 0.735207 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017665354 -389.018025021 -389.018025021 Force two-norm initial, final = 0.237069 9.9955e-11 Force max component initial, final = 0.210221 2.29711e-11 Final line search alpha, max atom move = 1 2.29711e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61908 | 0.61908 | 0.61908 | 0.0 | 84.20 Neigh | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.20 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.07617 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1153852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153852 -389.04335 -389.04335 -101.28763 -51.049478 19.105164 -271.91858 -389.04335 0 1153900 -389.04419 -389.04419 -31.107171 -73.999248 -37.085073 17.76281 -389.04419 0 1154000 -389.04424 -389.04424 0.73279445 0.94836272 0.63182571 0.61819491 -389.04424 0 1154100 -389.04424 -389.04424 -0.12718664 -0.15602163 -0.49940379 0.27386551 -389.04424 0 1154200 -389.04424 -389.04424 -0.18743446 -0.052715621 -0.73444375 0.224856 -389.04424 0 1154300 -389.04424 -389.04424 0.046012602 0.0042567071 0.062369805 0.071411293 -389.04424 0 1154400 -389.04424 -389.04424 0.0023209959 0.00299671 0.00071665987 0.0032496179 -389.04424 0 1154500 -389.04424 -389.04424 0.013155419 0.012491695 0.005262951 0.021711612 -389.04424 0 1154600 -389.04424 -389.04424 -0.002790195 -0.00078458055 -0.0027438769 -0.0048421275 -389.04424 0 1154700 -389.04424 -389.04424 -1.9401782e-08 1.3226537e-07 -4.1241902e-07 2.2194831e-07 -389.04424 0 1154760 -389.04424 -389.04424 -3.1409711e-08 -2.0479625e-08 -3.96874e-08 -3.4062107e-08 -389.04424 0 Loop time of 0.819165 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043345583 -389.044236614 -389.044236614 Force two-norm initial, final = 0.351503 7.55922e-11 Force max component initial, final = 0.329365 4.80607e-11 Final line search alpha, max atom move = 1 4.80607e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67871 | 0.67871 | 0.67871 | 0.0 | 82.85 Neigh | 0.029103 | 0.029103 | 0.029103 | 0.0 | 3.55 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 3.18 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.13 Other | | 0.08411 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1154760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154760 -389.08307 -389.08307 -84.977522 43.457455 32.548249 -330.93827 -389.08307 0 1154800 -389.08427 -389.08427 -68.917896 -71.399884 -84.507716 -50.846087 -389.08427 0 1154900 -389.08443 -389.08443 -7.7537802 -7.2911374 -0.44103548 -15.529168 -389.08443 0 1155000 -389.08445 -389.08445 -0.25939086 -0.35140852 -0.26479163 -0.16197244 -389.08445 0 1155100 -389.08445 -389.08445 0.47235992 0.66420025 0.79825449 -0.045374979 -389.08445 0 1155200 -389.08445 -389.08445 -0.0001798768 0.0010861718 0.00064245321 -0.0022682554 -389.08445 0 1155300 -389.08445 -389.08445 0.0005942676 0.0005878299 0.00038314684 0.00081182605 -389.08445 0 1155400 -389.08445 -389.08445 -2.8466524e-07 -7.4241166e-07 -8.8890451e-07 7.7732043e-07 -389.08445 0 1155499 -389.08445 -389.08445 2.5187024e-08 2.4427199e-08 3.8422908e-08 1.2710965e-08 -389.08445 0 Loop time of 0.760359 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083068366 -389.084454398 -389.084454398 Force two-norm initial, final = 0.427257 7.92932e-11 Force max component initial, final = 0.400767 4.65199e-11 Final line search alpha, max atom move = 1 4.65199e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56028 | 0.56028 | 0.56028 | 0.0 | 73.69 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 13.39 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 3.57 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.12 Other | | 0.0701 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 218 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155499 -389.13375 -389.13375 -60.353492 144.58133 42.95768 -368.59949 -389.13375 0 1155500 -389.13382 -389.13382 43.478269 45.72884 29.052307 55.65366 -389.13382 0 1155600 -389.13558 -389.13558 0.059735167 -3.1672666 -1.1209335 4.4674056 -389.13558 0 1155700 -389.1356 -389.1356 -0.84165416 -0.45788014 -1.3086476 -0.7584347 -389.1356 0 1155800 -389.13561 -389.13561 -0.34220538 -0.60805682 -0.081812521 -0.33674681 -389.13561 0 1155900 -389.13561 -389.13561 -0.037892853 -0.088935425 0.076275708 -0.10101884 -389.13561 0 1156000 -389.13561 -389.13561 -2.0822355e-05 -0.00019976495 -4.2663659e-05 0.00017996154 -389.13561 0 1156100 -389.13561 -389.13561 -1.438569e-05 -1.9462275e-06 -1.6281832e-05 -2.4929011e-05 -389.13561 0 1156147 -389.13561 -389.13561 8.4442262e-06 1.0259609e-05 -6.4286547e-07 1.5715935e-05 -389.13561 0 Loop time of 0.615452 on 1 procs for 648 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 = -389.133750161 -389.135605228 -389.135605228 Force two-norm initial, final = 0.507365 2.29085e-08 Force max component initial, final = 0.446278 1.90292e-08 Final line search alpha, max atom move = 1 1.90292e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49395 | 0.49395 | 0.49395 | 0.0 | 80.26 Neigh | 0.040577 | 0.040577 | 0.040577 | 0.0 | 6.59 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 3.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.14 Other | | 0.06009 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1156147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156147 -389.19169 -389.19169 -76.318241 169.6405 33.259956 -431.85518 -389.19169 0 1156200 -389.19417 -389.19417 -19.727408 -35.659296 -19.942861 -3.5800684 -389.19417 0 1156300 -389.19429 -389.19429 -3.0990353 -1.7810429 -10.799554 3.2834905 -389.19429 0 1156400 -389.19429 -389.19429 0.48207437 0.85622205 0.51707809 0.072922973 -389.19429 0 1156500 -389.19429 -389.19429 0.12400525 0.23035937 0.016224153 0.12543223 -389.19429 0 1156600 -389.19429 -389.19429 0.0046926747 0.022476483 -0.021203736 0.012805278 -389.19429 0 1156700 -389.19429 -389.19429 0.00025186061 0.00076523043 -0.00061839092 0.00060874232 -389.19429 0 1156728 -389.19429 -389.19429 9.4147035e-05 -2.2148291e-05 0.00023008363 7.4505771e-05 -389.19429 0 Loop time of 0.554842 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 = -389.191692854 -389.194290384 -389.194290384 Force two-norm initial, final = 0.593401 3.44875e-07 Force max component initial, final = 0.522763 2.78461e-07 Final line search alpha, max atom move = 1 2.78461e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44275 | 0.44275 | 0.44275 | 0.0 | 79.80 Neigh | 0.039329 | 0.039329 | 0.039329 | 0.0 | 7.09 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 3.28 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05374 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156728 -389.25568 -389.25568 -156.91803 93.124883 -2.276503 -561.60246 -389.25568 0 1156800 -389.25958 -389.25958 -8.5831561 -14.320092 -10.677025 -0.75235093 -389.25958 0 1156900 -389.25971 -389.25971 -3.5077702 1.7654232 -12.596057 0.30732331 -389.25971 0 1157000 -389.25971 -389.25971 0.83853289 3.5447624 -1.9821725 0.95300881 -389.25971 0 1157100 -389.25971 -389.25971 0.23818702 0.72275859 -0.69466578 0.68646823 -389.25971 0 1157200 -389.25971 -389.25971 0.069615157 0.1062342 0.048811272 0.053799998 -389.25971 0 1157300 -389.25971 -389.25971 0.084476192 0.047553763 0.12689065 0.078984168 -389.25971 0 1157400 -389.25971 -389.25971 0.0065167874 0.017539227 0.0041964516 -0.0021853167 -389.25971 0 1157500 -389.25971 -389.25971 -0.0014567314 -0.0015050861 -0.0013820124 -0.0014830957 -389.25971 0 1157600 -389.25971 -389.25971 -1.6463448e-05 -1.1930443e-05 -6.4609847e-06 -3.0998915e-05 -389.25971 0 1157693 -389.25971 -389.25971 2.4271915e-08 1.8144361e-08 6.2800466e-09 4.8391338e-08 -389.25971 0 Loop time of 0.890411 on 1 procs for 965 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255675696 -389.259711113 -389.259711113 Force two-norm initial, final = 0.724927 9.27398e-11 Force max component initial, final = 0.679671 5.85672e-11 Final line search alpha, max atom move = 1 5.85672e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72537 | 0.72537 | 0.72537 | 0.0 | 81.46 Neigh | 0.047558 | 0.047558 | 0.047558 | 0.0 | 5.34 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 3.19 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.13 Other | | 0.0878 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1157693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157693 -389.32758 -389.32758 -265.17401 -6.107204 -39.769209 -749.64563 -389.32758 0 1157700 -389.33152 -389.33152 36.818111 46.100362 17.831012 46.522958 -389.33152 0 1157800 -389.33384 -389.33384 -5.8153107 -18.411898 -42.440409 43.406375 -389.33384 0 1157900 -389.33391 -389.33391 10.025409 13.993107 8.9546244 7.1284959 -389.33391 0 1158000 -389.33391 -389.33391 0.63088571 0.30925225 0.038207137 1.5451977 -389.33391 0 1158100 -389.33391 -389.33391 0.059913548 0.07450492 0.026770427 0.078465296 -389.33391 0 1158155 -389.33391 -389.33391 -0.00063961923 -0.0059867538 0.0083478774 -0.0042799813 -389.33391 0 Loop time of 0.452893 on 1 procs for 462 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 = -389.327580352 -389.33390935 -389.33390935 Force two-norm initial, final = 0.946455 1.36173e-05 Force max component initial, final = 0.906933 1.00944e-05 Final line search alpha, max atom move = 1 1.00944e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3523 | 0.3523 | 0.3523 | 0.0 | 77.79 Neigh | 0.042567 | 0.042567 | 0.042567 | 0.0 | 9.40 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 3.31 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04235 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158155 -389.40988 -389.40988 -341.07514 -46.288719 -52.270349 -924.66635 -389.40988 0 1158200 -389.41798 -389.41798 -21.423473 -21.703196 -21.938117 -20.629107 -389.41798 0 1158300 -389.41848 -389.41848 -14.887364 -8.8702193 -23.362745 -12.429127 -389.41848 0 1158400 -389.41851 -389.41851 5.4515441 3.7686251 7.2588829 5.3271244 -389.41851 0 1158500 -389.41851 -389.41851 0.78856495 2.1486563 0.35163028 -0.13459172 -389.41851 0 1158600 -389.41851 -389.41851 -0.48719576 -0.56462783 -0.31221498 -0.58474446 -389.41851 0 1158700 -389.41851 -389.41851 0.0001413628 2.9547715e-05 0.00014264808 0.00025189259 -389.41851 0 1158800 -389.41851 -389.41851 -0.00016595672 -0.00011167669 -0.0002250815 -0.00016111197 -389.41851 0 1158802 -389.41851 -389.41851 3.053592e-06 3.4719521e-06 -1.0637522e-06 6.7525761e-06 -389.41851 0 Loop time of 0.581784 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409876579 -389.41850792 -389.41850792 Force two-norm initial, final = 1.16009 2.1429e-08 Force max component initial, final = 1.11809 8.1652e-09 Final line search alpha, max atom move = 1 8.1652e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47053 | 0.47053 | 0.47053 | 0.0 | 80.88 Neigh | 0.036529 | 0.036529 | 0.036529 | 0.0 | 6.28 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 3.18 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05537 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 87 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 : 1158802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158802 -389.50071 -389.50071 -346.53681 -23.056149 -33.686763 -982.86752 -389.50071 0 1158900 -389.50952 -389.50952 -5.8205436 6.1987756 14.878355 -38.538761 -389.50952 0 1159000 -389.50972 -389.50972 -5.9029768 -2.2133378 -6.3081217 -9.1874709 -389.50972 0 1159100 -389.50972 -389.50972 0.21789039 4.8024974 0.03339125 -4.1822175 -389.50972 0 1159200 -389.50973 -389.50973 0.3267531 0.40171204 0.24809465 0.33045261 -389.50973 0 1159300 -389.50973 -389.50973 0.10030643 0.13306438 0.22431246 -0.056457557 -389.50973 0 1159400 -389.50973 -389.50973 0.038152897 0.3583604 -0.20042121 -0.0434805 -389.50973 0 1159500 -389.50973 -389.50973 0.029970267 0.044123683 0.00026894418 0.045518175 -389.50973 0 1159538 -389.50973 -389.50973 0.018113908 0.038897527 -0.0056602548 0.021104453 -389.50973 0 Loop time of 0.697281 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500709034 -389.509725704 -389.509725704 Force two-norm initial, final = 1.22777 5.48089e-05 Force max component initial, final = 1.18769 4.69707e-05 Final line search alpha, max atom move = 1 4.69707e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54494 | 0.54494 | 0.54494 | 0.0 | 78.15 Neigh | 0.062049 | 0.062049 | 0.062049 | 0.0 | 8.90 Comm | 0.022971 | 0.022971 | 0.022971 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.06634 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159538 -389.58981 -389.58981 -295.38767 1.6326961 -0.049443289 -887.74628 -389.58981 0 1159600 -389.59665 -389.59665 -10.707915 -30.4241 8.9758107 -10.675457 -389.59665 0 1159700 -389.59692 -389.59692 -0.18176355 0.96543656 0.42849861 -1.9392258 -389.59692 0 1159800 -389.59692 -389.59692 0.14385454 1.2469216 0.6710295 -1.4863875 -389.59692 0 1159900 -389.59692 -389.59692 0.00023463206 0.019703029 0.0036190073 -0.02261814 -389.59692 0 1159953 -389.59692 -389.59692 9.8618436e-06 0.00015529348 6.0530936e-05 -0.00018623889 -389.59692 0 Loop time of 0.425136 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.589806202 -389.596924409 -389.596924409 Force two-norm initial, final = 1.10969 2.2477e-06 Force max component initial, final = 1.07209 4.93586e-07 Final line search alpha, max atom move = 1 4.93586e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31982 | 0.31982 | 0.31982 | 0.0 | 75.23 Neigh | 0.051551 | 0.051551 | 0.051551 | 0.0 | 12.13 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.12 Other | | 0.0386 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1159953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159953 -389.66302 -389.66302 -238.87474 -32.711018 21.379668 -705.29287 -389.66302 0 1160000 -389.66722 -389.66722 -8.5475719 10.471312 3.6182756 -39.732304 -389.66722 0 1160100 -389.66745 -389.66745 -7.0592267 -9.3251176 2.9940423 -14.846605 -389.66745 0 1160200 -389.66745 -389.66745 -0.23254806 -0.83752329 -0.39310784 0.53298696 -389.66745 0 1160300 -389.66745 -389.66745 -0.30060674 -0.57745919 0.19572309 -0.52008411 -389.66745 0 1160400 -389.66745 -389.66745 -0.0021806888 0.065100433 -0.066995773 -0.0046467268 -389.66745 0 1160500 -389.66745 -389.66745 -0.0034203258 0.0099855484 -0.003585366 -0.01666116 -389.66745 0 1160586 -389.66745 -389.66745 -0.0038490393 -0.0012645934 -0.0071137653 -0.0031687591 -389.66745 0 Loop time of 0.612699 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 = -389.66301512 -389.667452944 -389.667452944 Force two-norm initial, final = 0.884807 1.2509e-05 Force max component initial, final = 0.851339 8.58381e-06 Final line search alpha, max atom move = 1 8.58381e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49094 | 0.49094 | 0.49094 | 0.0 | 80.13 Neigh | 0.040104 | 0.040104 | 0.040104 | 0.0 | 6.55 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 3.31 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.06051 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1160586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160586 -389.70939 -389.70939 -191.90056 -118.86004 26.808477 -483.65011 -389.70939 0 1160600 -389.71098 -389.71098 -78.177034 -4.8057746 -217.89895 -11.826375 -389.71098 0 1160700 -389.71136 -389.71136 3.0598332 1.073885 -6.0837719 14.189387 -389.71136 0 1160800 -389.71136 -389.71136 0.20962309 -0.311748 1.2997303 -0.35911301 -389.71136 0 1160900 -389.71136 -389.71136 0.073517408 0.19620773 -0.11030866 0.13465315 -389.71136 0 1161000 -389.71136 -389.71136 0.0039225577 0.0094864759 0.02095961 -0.018678413 -389.71136 0 1161056 -389.71136 -389.71136 -0.00042840518 0.0012209589 0.0024108532 -0.0049170276 -389.71136 0 Loop time of 0.452947 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.709392 -389.711363326 -389.711363326 Force two-norm initial, final = 0.622876 8.09715e-06 Force max component initial, final = 0.583595 5.93319e-06 Final line search alpha, max atom move = 1 5.93319e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35854 | 0.35854 | 0.35854 | 0.0 | 79.16 Neigh | 0.035831 | 0.035831 | 0.035831 | 0.0 | 7.91 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 3.26 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04316 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1161056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161056 -389.72275 -389.72275 -133.19908 -204.46533 38.109281 -233.24118 -389.72275 0 1161100 -389.7231 -389.7231 -5.7005083 -14.202315 7.6652696 -10.56448 -389.7231 0 1161200 -389.72311 -389.72311 -2.1521492 -1.0034335 -5.324776 -0.12823813 -389.72311 0 1161300 -389.72311 -389.72311 -0.091931625 0.087577703 0.0048755433 -0.36824812 -389.72311 0 1161400 -389.72311 -389.72311 0.014276642 -0.02765603 -0.14264107 0.21312703 -389.72311 0 1161493 -389.72311 -389.72311 0.0066591449 0.0033102022 0.013796232 0.0028710001 -389.72311 0 Loop time of 0.391282 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.722749154 -389.723110396 -389.723110396 Force two-norm initial, final = 0.382321 1.75111e-05 Force max component initial, final = 0.281368 1.66394e-05 Final line search alpha, max atom move = 1 1.66394e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32658 | 0.32658 | 0.32658 | 0.0 | 83.46 Neigh | 0.013584 | 0.013584 | 0.013584 | 0.0 | 3.47 Comm | 0.012022 | 0.012022 | 0.012022 | 0.0 | 3.07 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.13 Other | | 0.0385 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1161493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161493 -389.7023 -389.7023 -51.602963 -256.60229 61.411562 40.381835 -389.7023 0 1161500 -389.7024 -389.7024 2.4193035 3.7284669 1.1704024 2.3590412 -389.7024 0 1161600 -389.70241 -389.70241 0.1267474 -0.027359879 -0.18435052 0.5919526 -389.70241 0 1161700 -389.70241 -389.70241 -0.6378374 -0.42017059 -0.48996904 -1.0033726 -389.70241 0 1161800 -389.70241 -389.70241 -0.22840438 -0.41778112 -0.32637536 0.058943337 -389.70241 0 1161900 -389.70241 -389.70241 -0.0056288778 -0.0080523987 -0.0051163461 -0.0037178884 -389.70241 0 1162000 -389.70241 -389.70241 -7.723408e-06 -0.00032991926 0.00042938714 -0.0001226381 -389.70241 0 1162049 -389.70241 -389.70241 9.1840702e-07 5.4152545e-05 8.4289815e-05 -0.00013568714 -389.70241 0 Loop time of 0.494553 on 1 procs for 556 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.70229926 -389.702413157 -389.702413157 Force two-norm initial, final = 0.324879 2.05589e-07 Force max component initial, final = 0.309501 1.63646e-07 Final line search alpha, max atom move = 1 1.63646e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42621 | 0.42621 | 0.42621 | 0.0 | 86.18 Neigh | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.19 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.05208 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1162049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162049 -389.65367 -389.65367 47.680817 -261.52334 89.016566 315.54923 -389.65367 0 1162100 -389.65482 -389.65482 -1.1047536 0.39936986 -5.6536533 1.9400226 -389.65482 0 1162200 -389.65484 -389.65484 0.088801365 0.51084606 -1.1963104 0.95186846 -389.65484 0 1162300 -389.65484 -389.65484 0.3548471 -0.68682293 0.8559599 0.89540432 -389.65484 0 1162400 -389.65484 -389.65484 -0.1246341 -0.26332447 -0.074516745 -0.036061071 -389.65484 0 1162500 -389.65484 -389.65484 0.0017679505 0.0021436657 0.0025997617 0.00056042412 -389.65484 0 1162543 -389.65484 -389.65484 -0.00024839095 2.1125993e-05 -0.0004856534 -0.00028064545 -389.65484 0 Loop time of 0.461391 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 = -389.65367347 -389.654842061 -389.654842061 Force two-norm initial, final = 0.524571 1.47462e-06 Force max component initial, final = 0.380584 5.85746e-07 Final line search alpha, max atom move = 1 5.85746e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37306 | 0.37306 | 0.37306 | 0.0 | 80.86 Neigh | 0.027957 | 0.027957 | 0.027957 | 0.0 | 6.06 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 3.20 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.0449 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1162543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162543 -389.58777 -389.58777 145.64024 -221.28674 110.66189 547.54558 -389.58777 0 1162600 -389.59049 -389.59049 1.1136134 10.913738 -1.3528667 -6.2200308 -389.59049 0 1162700 -389.59056 -389.59056 1.0602436 1.6069055 0.8642317 0.70959365 -389.59056 0 1162800 -389.59056 -389.59056 1.18101 -1.8467387 3.8304819 1.5592869 -389.59056 0 1162900 -389.59056 -389.59056 -0.013089714 0.18899709 -1.8841456 1.6558793 -389.59056 0 1163000 -389.59056 -389.59056 0.22209643 0.16702384 0.10662578 0.39263967 -389.59056 0 1163100 -389.59056 -389.59056 0.11426999 0.13027784 -0.040657451 0.25318958 -389.59056 0 1163200 -389.59056 -389.59056 0.024523764 -0.011209074 -0.0010470053 0.08582737 -389.59056 0 1163300 -389.59056 -389.59056 0.00089269278 0.00019826607 -0.00010000164 0.0025798139 -389.59056 0 1163342 -389.59056 -389.59056 3.2640734e-06 7.4707124e-05 6.255444e-05 -0.00012746934 -389.59056 0 Loop time of 0.741977 on 1 procs for 799 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587766729 -389.590563133 -389.590563133 Force two-norm initial, final = 0.754167 2.53309e-07 Force max component initial, final = 0.660457 1.53743e-07 Final line search alpha, max atom move = 1 1.53743e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60976 | 0.60976 | 0.60976 | 0.0 | 82.18 Neigh | 0.034035 | 0.034035 | 0.034035 | 0.0 | 4.59 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 3.17 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.13 Other | | 0.07358 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1163342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163342 -389.51708 -389.51708 220.79779 -149.58269 122.16514 689.81091 -389.51708 0 1163400 -389.52104 -389.52104 24.979165 61.050655 -7.0069598 20.8938 -389.52104 0 1163500 -389.52111 -389.52111 2.316304 -2.8633382 2.5325886 7.2796617 -389.52111 0 1163600 -389.52111 -389.52111 -1.0829776 -0.82586785 -1.5557346 -0.8673305 -389.52111 0 1163700 -389.52111 -389.52111 -0.047770352 -0.070217224 -0.068771422 -0.004322412 -389.52111 0 1163800 -389.52111 -389.52111 -0.0478448 -0.077609987 0.0062601856 -0.072184598 -389.52111 0 1163865 -389.52111 -389.52111 0.0020199814 0.0083033054 0.0046504591 -0.0068938204 -389.52111 0 Loop time of 0.495244 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517075675 -389.521106583 -389.521106583 Force two-norm initial, final = 0.898042 1.7268e-05 Force max component initial, final = 0.832256 1.00226e-05 Final line search alpha, max atom move = 1 1.00226e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39133 | 0.39133 | 0.39133 | 0.0 | 79.02 Neigh | 0.039935 | 0.039935 | 0.039935 | 0.0 | 8.06 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 3.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04699 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1163865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163865 -389.45184 -389.45184 260.3095 -67.402402 123.71387 724.61702 -389.45184 0 1163900 -389.45576 -389.45576 -114.49164 -44.022806 -249.35794 -50.094171 -389.45576 0 1164000 -389.45616 -389.45616 4.9382771 4.980082 10.590868 -0.75611842 -389.45616 0 1164100 -389.45616 -389.45616 1.3422292 0.85595126 2.7486891 0.42204716 -389.45616 0 1164200 -389.45616 -389.45616 0.064861115 -0.094485984 0.10232984 0.18673949 -389.45616 0 1164223 -389.45616 -389.45616 0.0026651958 -0.036288814 0.0283615 0.015922902 -389.45616 0 Loop time of 0.354466 on 1 procs for 358 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 = -389.45183771 -389.45615975 -389.45615975 Force two-norm initial, final = 0.924609 7.62028e-05 Force max component initial, final = 0.874556 4.3818e-05 Final line search alpha, max atom move = 1 4.3818e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27658 | 0.27658 | 0.27658 | 0.0 | 78.03 Neigh | 0.031422 | 0.031422 | 0.031422 | 0.0 | 8.86 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 3.35 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.12 Other | | 0.03406 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1164223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164223 -389.39844 -389.39844 268.14021 2.5236798 113.11163 688.78532 -389.39844 0 1164300 -389.40219 -389.40219 -5.5245253 -3.4451652 -5.0531696 -8.0752411 -389.40219 0 1164400 -389.4023 -389.4023 -0.19548983 5.8445683 -4.0763852 -2.3546526 -389.4023 0 1164500 -389.4023 -389.4023 0.0007429987 0.020490832 0.023323246 -0.041585081 -389.4023 0 1164600 -389.4023 -389.4023 0.11536497 0.063390443 0.04163348 0.24107098 -389.4023 0 1164700 -389.4023 -389.4023 0.0023442887 -0.020940785 0.019219163 0.0087544882 -389.4023 0 1164800 -389.4023 -389.4023 -8.3411068e-06 0.00055371117 0.00054728521 -0.0011260197 -389.4023 0 1164900 -389.4023 -389.4023 -2.6967263e-05 -0.00034406862 0.00023441618 2.8750657e-05 -389.4023 0 1165000 -389.4023 -389.4023 -2.6262875e-07 4.4510936e-07 -1.7706014e-06 5.3760579e-07 -389.4023 0 1165079 -389.4023 -389.4023 -5.0720729e-08 -4.075915e-08 -7.9817925e-08 -3.1585111e-08 -389.4023 0 Loop time of 0.78669 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 = -389.398443058 -389.402300102 -389.402300102 Force two-norm initial, final = 0.872807 1.18931e-10 Force max component initial, final = 0.831654 9.64132e-11 Final line search alpha, max atom move = 1 9.64132e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65208 | 0.65208 | 0.65208 | 0.0 | 82.89 Neigh | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.44 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 3.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.13 Other | | 0.08132 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1165079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165079 -389.35954 -389.35954 232.63908 14.541099 85.673424 597.70273 -389.35954 0 1165100 -389.3619 -389.3619 18.324374 34.26626 15.811284 4.8955774 -389.3619 0 1165200 -389.36237 -389.36237 2.9685751 -12.620785 19.222605 2.3039057 -389.36237 0 1165300 -389.36239 -389.36239 1.4116884 1.8732172 1.1602961 1.2015518 -389.36239 0 1165400 -389.36239 -389.36239 -0.45792938 -1.2254278 0.11886057 -0.26722088 -389.36239 0 1165500 -389.36239 -389.36239 0.37919801 0.45315023 0.6306929 0.05375091 -389.36239 0 1165600 -389.36239 -389.36239 -0.099819231 -0.11696106 -0.067052029 -0.1154446 -389.36239 0 1165700 -389.36239 -389.36239 -0.029234602 -0.020554071 -0.038013475 -0.029136259 -389.36239 0 1165800 -389.36239 -389.36239 -0.0010894834 -0.0010414196 -0.0011021915 -0.0011248392 -389.36239 0 1165900 -389.36239 -389.36239 -1.0509889e-08 -1.2921946e-07 3.4394039e-07 -2.462506e-07 -389.36239 0 1166000 -389.36239 -389.36239 -7.7250886e-09 -1.1040231e-08 -6.5967082e-09 -5.5383267e-09 -389.36239 0 1166055 -389.36239 -389.36239 -1.800552e-09 1.1868911e-10 8.3083097e-09 -1.3828655e-08 -389.36239 0 Loop time of 0.888009 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 = -389.359540777 -389.362389951 -389.362389951 Force two-norm initial, final = 0.753408 1.9915e-11 Force max component initial, final = 0.721991 1.67047e-11 Final line search alpha, max atom move = 1 1.67047e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7272 | 0.7272 | 0.7272 | 0.0 | 81.89 Neigh | 0.042763 | 0.042763 | 0.042763 | 0.0 | 4.82 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 3.20 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.13 Other | | 0.08829 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166055 -389.33429 -389.33429 177.65558 2.0758982 52.628812 478.26202 -389.33429 0 1166100 -389.33586 -389.33586 -15.478661 -3.5550062 -21.596173 -21.284803 -389.33586 0 1166200 -389.33605 -389.33605 -0.17427748 -0.3256589 -0.37967767 0.18250412 -389.33605 0 1166300 -389.33605 -389.33605 -0.082558523 0.42286697 -0.1789123 -0.49163024 -389.33605 0 1166400 -389.33605 -389.33605 0.054100798 0.090216357 -0.027815532 0.099901568 -389.33605 0 1166500 -389.33605 -389.33605 0.0057817409 0.0059132962 -0.064833871 0.076265798 -389.33605 0 1166600 -389.33605 -389.33605 0.00049411208 -0.006550601 0.0063139331 0.0017190042 -389.33605 0 1166700 -389.33605 -389.33605 5.0585732e-05 0.00041045562 0.00052500079 -0.00078369922 -389.33605 0 1166800 -389.33605 -389.33605 2.1202469e-07 1.3149346e-06 1.7485644e-06 -2.4274249e-06 -389.33605 0 1166900 -389.33605 -389.33605 -1.484984e-08 -2.6321267e-08 3.2099782e-10 -1.854925e-08 -389.33605 0 1166947 -389.33605 -389.33605 -1.6531392e-09 -2.4202489e-09 3.0529666e-09 -5.5921352e-09 -389.33605 0 Loop time of 0.825903 on 1 procs for 892 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334289387 -389.336049542 -389.336049542 Force two-norm initial, final = 0.598387 8.9144e-12 Force max component initial, final = 0.577937 6.75764e-12 Final line search alpha, max atom move = 1 6.75764e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6785 | 0.6785 | 0.6785 | 0.0 | 82.15 Neigh | 0.037614 | 0.037614 | 0.037614 | 0.0 | 4.55 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 3.13 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.13 Other | | 0.08267 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1166947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166947 -389.3209 -389.3209 144.30003 41.652484 31.523141 359.72445 -389.3209 0 1167000 -389.32178 -389.32178 3.5364858 -1.014908 1.6690711 9.9552942 -389.32178 0 1167100 -389.32184 -389.32184 -0.5358578 -2.4897652 3.964962 -3.0827702 -389.32184 0 1167200 -389.32184 -389.32184 -0.38855288 -0.62142502 -1.1177999 0.57356628 -389.32184 0 1167300 -389.32184 -389.32184 3.8197783 6.9721583 2.4303117 2.056865 -389.32184 0 1167400 -389.32184 -389.32184 0.051381694 -0.17503563 0.069980034 0.25920068 -389.32184 0 1167500 -389.32184 -389.32184 0.00030540892 -0.0092688812 0.0097727685 0.00041233945 -389.32184 0 1167600 -389.32184 -389.32184 2.273159e-05 6.8296675e-05 0.00021590889 -0.0002160108 -389.32184 0 1167700 -389.32184 -389.32184 -4.5827087e-08 -1.1270843e-06 9.1749994e-07 7.2103119e-08 -389.32184 0 1167797 -389.32184 -389.32184 2.02133e-09 5.7159812e-10 2.3916232e-09 3.1007685e-09 -389.32184 0 Loop time of 0.774153 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 = -389.320898318 -389.321838744 -389.321838744 Force two-norm initial, final = 0.450275 7.65855e-12 Force max component initial, final = 0.434828 3.7482e-12 Final line search alpha, max atom move = 1 3.7482e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64486 | 0.64486 | 0.64486 | 0.0 | 83.30 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 3.45 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 3.08 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.14 Other | | 0.07743 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1167797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167797 -389.31699 -389.31699 100.90679 58.608332 17.800157 226.31189 -389.31699 0 1167800 -389.31701 -389.31701 71.996069 40.717666 58.685057 116.58548 -389.31701 0 1167900 -389.31731 -389.31731 -1.1451714 0.3819609 0.60874967 -4.4262247 -389.31731 0 1168000 -389.31732 -389.31732 -0.084338319 -1.742406 1.6359651 -0.14657405 -389.31732 0 1168100 -389.31732 -389.31732 -0.010401386 -0.20218717 0.083954375 0.08702864 -389.31732 0 1168200 -389.31732 -389.31732 -0.019952245 -0.06167359 0.03925216 -0.037435306 -389.31732 0 1168279 -389.31732 -389.31732 0.00092626655 -0.0048926845 -0.01867697 0.026348454 -389.31732 0 Loop time of 0.4355 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316985945 -389.317316222 -389.317316222 Force two-norm initial, final = 0.288564 3.95378e-05 Force max component initial, final = 0.273627 3.18578e-05 Final line search alpha, max atom move = 1 3.18578e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36148 | 0.36148 | 0.36148 | 0.0 | 83.00 Neigh | 0.015743 | 0.015743 | 0.015743 | 0.0 | 3.61 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 3.14 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.13 Other | | 0.04392 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1168279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168279 -389.31959 -389.31959 31.596622 16.414016 3.1155394 75.260311 -389.31959 0 1168300 -389.3196 -389.3196 3.9251046 6.3127755 2.1425738 3.3199643 -389.3196 0 1168400 -389.31961 -389.31961 2.7650716 2.1268436 5.2586763 0.90969479 -389.31961 0 1168500 -389.31961 -389.31961 -0.68186498 -0.89234496 -1.697765 0.54451505 -389.31961 0 1168600 -389.31961 -389.31961 -0.17597424 0.36522902 -0.098531494 -0.79462025 -389.31961 0 1168700 -389.31961 -389.31961 0.023792357 0.004153799 0.062762928 0.0044603435 -389.31961 0 1168800 -389.31961 -389.31961 1.5486939e-05 -7.0872959e-05 -3.9927912e-05 0.00015726169 -389.31961 0 1168851 -389.31961 -389.31961 -2.5080176e-06 2.1382753e-06 2.53776e-06 -1.2200088e-05 -389.31961 0 Loop time of 0.513367 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 = -389.319588737 -389.319609899 -389.319609899 Force two-norm initial, final = 0.0936291 6.54609e-08 Force max component initial, final = 0.0910096 1.47531e-08 Final line search alpha, max atom move = 1 1.47531e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4379 | 0.4379 | 0.4379 | 0.0 | 85.30 Neigh | 0.005455 | 0.005455 | 0.005455 | 0.0 | 1.06 Comm | 0.015582 | 0.015582 | 0.015582 | 0.0 | 3.04 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.14 Other | | 0.05357 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1168851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168851 -389.32831 -389.32831 -34.789381 -20.622502 -10.953229 -72.792411 -389.32831 0 1168900 -389.32841 -389.32841 1.7758884 3.8967605 2.3152023 -0.8842977 -389.32841 0 1169000 -389.32841 -389.32841 0.0062646702 0.050083374 -0.0047962808 -0.026493083 -389.32841 0 1169100 -389.32841 -389.32841 -0.0023682772 0.0098527399 0.01364605 -0.030603622 -389.32841 0 1169200 -389.32841 -389.32841 -0.01644246 -0.023224456 0.0065421808 -0.032645105 -389.32841 0 1169300 -389.32841 -389.32841 -8.6548341e-05 8.8140311e-05 9.7001801e-05 -0.00044478714 -389.32841 0 1169400 -389.32841 -389.32841 1.0344192e-08 1.7217091e-08 1.9748558e-08 -5.933072e-09 -389.32841 0 1169435 -389.32841 -389.32841 -8.2493354e-09 -3.1353932e-09 -4.2297964e-09 -1.7382817e-08 -389.32841 0 Loop time of 0.521626 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 = -389.328309256 -389.32841431 -389.32841431 Force two-norm initial, final = 0.100955 2.65198e-11 Force max component initial, final = 0.0880293 2.1021e-11 Final line search alpha, max atom move = 1 2.1021e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43453 | 0.43453 | 0.43453 | 0.0 | 83.30 Neigh | 0.017487 | 0.017487 | 0.017487 | 0.0 | 3.35 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 3.11 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.13 Other | | 0.05257 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1169435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169435 -389.34542 -389.34542 -71.317651 0.4358108 -22.78119 -191.60757 -389.34542 0 1169500 -389.34587 -389.34587 0.55847163 -0.43423365 -3.1969335 5.306582 -389.34587 0 1169600 -389.34589 -389.34589 0.16328186 0.90873277 -0.055923575 -0.36296362 -389.34589 0 1169700 -389.34589 -389.34589 -0.0053324507 -0.0067414334 -0.0057082849 -0.0035476339 -389.34589 0 1169800 -389.34589 -389.34589 7.5990123e-05 -0.00025081264 0.0005097464 -3.096339e-05 -389.34589 0 1169900 -389.34589 -389.34589 -4.6873547e-05 -5.0651455e-05 -4.2541494e-05 -4.7427692e-05 -389.34589 0 1170000 -389.34589 -389.34589 3.3895758e-08 -1.3025294e-07 -1.4067762e-07 3.7261784e-07 -389.34589 0 1170074 -389.34589 -389.34589 6.9125887e-10 4.6097627e-09 -1.4236062e-09 -1.1123799e-09 -389.34589 0 Loop time of 0.561833 on 1 procs for 639 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 = -389.345416665 -389.345890344 -389.345890344 Force two-norm initial, final = 0.246468 1.75836e-11 Force max component initial, final = 0.2317 5.5736e-12 Final line search alpha, max atom move = 1 5.5736e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46614 | 0.46614 | 0.46614 | 0.0 | 82.97 Neigh | 0.021438 | 0.021438 | 0.021438 | 0.0 | 3.82 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.09 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.13 Other | | 0.05604 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1170074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170074 -389.37244 -389.37244 -91.488195 40.128165 -39.685757 -274.90699 -389.37244 0 1170100 -389.3733 -389.3733 -4.3670675 7.827062 -9.670065 -11.258199 -389.3733 0 1170200 -389.37341 -389.37341 -6.4766274 -18.471796 -0.74834258 -0.20974397 -389.37341 0 1170300 -389.37341 -389.37341 -0.083987921 -0.2450452 0.031314798 -0.03823336 -389.37341 0 1170400 -389.37341 -389.37341 -0.00094590557 -0.0020876242 0.00030365011 -0.0010537427 -389.37341 0 1170500 -389.37341 -389.37341 3.3333039e-05 3.7224074e-05 3.4341759e-05 2.8433285e-05 -389.37341 0 1170546 -389.37341 -389.37341 6.2250027e-06 7.6279176e-06 5.7132714e-06 5.3338191e-06 -389.37341 0 Loop time of 0.438552 on 1 procs for 472 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 = -389.372437826 -389.373406633 -389.373406633 Force two-norm initial, final = 0.357707 1.3446e-08 Force max component initial, final = 0.332383 9.22091e-09 Final line search alpha, max atom move = 1 9.22091e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34304 | 0.34304 | 0.34304 | 0.0 | 78.22 Neigh | 0.036796 | 0.036796 | 0.036796 | 0.0 | 8.39 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 3.43 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.04301 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1170546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170546 -389.40942 -389.40942 -127.92338 28.579452 -66.371458 -345.97812 -389.40942 0 1170600 -389.41098 -389.41098 -8.3187955 -8.9895072 -8.5281072 -7.438772 -389.41098 0 1170700 -389.41102 -389.41102 -0.25129121 0.24195099 0.47374557 -1.4695702 -389.41102 0 1170800 -389.41102 -389.41102 0.10344254 0.4201974 0.11717316 -0.22704295 -389.41102 0 1170900 -389.41102 -389.41102 -0.10581914 -0.20385228 -0.029786282 -0.083818871 -389.41102 0 1171000 -389.41102 -389.41102 -0.00054220723 -0.00076354919 -0.00017589621 -0.0006871763 -389.41102 0 1171100 -389.41102 -389.41102 -3.5039414e-05 -6.2610375e-06 -8.0797027e-05 -1.8060177e-05 -389.41102 0 1171200 -389.41102 -389.41102 2.5674128e-08 1.1062032e-06 -2.1957804e-06 1.1665996e-06 -389.41102 0 1171274 -389.41102 -389.41102 -8.2974009e-09 5.1947123e-11 -2.1685939e-08 -3.2582104e-09 -389.41102 0 Loop time of 0.649706 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409417137 -389.411023181 -389.411023181 Force two-norm initial, final = 0.451787 2.76986e-11 Force max component initial, final = 0.418238 2.62096e-11 Final line search alpha, max atom move = 1 2.62096e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52824 | 0.52824 | 0.52824 | 0.0 | 81.30 Neigh | 0.03388 | 0.03388 | 0.03388 | 0.0 | 5.21 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 3.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.13 Other | | 0.06536 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 73 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 : 1171274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171274 -389.4559 -389.4559 -158.14883 22.68993 -89.233172 -407.90324 -389.4559 0 1171300 -389.45794 -389.45794 7.084801 12.881114 13.831955 -5.4586651 -389.45794 0 1171400 -389.45815 -389.45815 -14.658308 3.5876852 -40.419324 -7.1432862 -389.45815 0 1171500 -389.45817 -389.45817 -0.10904445 -0.77908554 1.946565 -1.4946128 -389.45817 0 1171600 -389.45817 -389.45817 1.3282135 1.4934107 1.9359407 0.55528904 -389.45817 0 1171700 -389.45817 -389.45817 -0.010949244 0.21963352 -0.40846267 0.15598142 -389.45817 0 1171800 -389.45817 -389.45817 -0.26976628 -0.14027812 0.21474995 -0.88377068 -389.45817 0 1171900 -389.45817 -389.45817 0.07213829 0.041926745 0.015177419 0.15931071 -389.45817 0 1172000 -389.45817 -389.45817 0.00065422818 0.00040972369 0.0022127426 -0.00065978173 -389.45817 0 1172100 -389.45817 -389.45817 0.00025283252 0.00032013967 0.00015562499 0.00028273291 -389.45817 0 1172200 -389.45817 -389.45817 8.3171912e-06 1.5675753e-05 4.2048698e-06 5.0709506e-06 -389.45817 0 1172213 -389.45817 -389.45817 -1.5557882e-06 2.4183346e-06 3.1274751e-06 -1.0213174e-05 -389.45817 0 Loop time of 0.886934 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455903518 -389.458172982 -389.458172982 Force two-norm initial, final = 0.534471 1.32576e-08 Force max component initial, final = 0.492977 1.23429e-08 Final line search alpha, max atom move = 1 1.23429e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71452 | 0.71452 | 0.71452 | 0.0 | 80.56 Neigh | 0.054097 | 0.054097 | 0.054097 | 0.0 | 6.10 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 3.25 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.13 Other | | 0.08808 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 124 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 : 1172213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172213 -389.50976 -389.50976 -166.25581 59.327328 -96.160842 -461.93393 -389.50976 0 1172300 -389.5125 -389.5125 -13.451378 -20.921504 -8.6388558 -10.793775 -389.5125 0 1172400 -389.51254 -389.51254 3.6874224 1.442811 2.9506167 6.6688396 -389.51254 0 1172500 -389.51254 -389.51254 0.081055454 0.30600508 -0.10232769 0.039488972 -389.51254 0 1172600 -389.51254 -389.51254 -0.00017740352 0.00027043602 -0.00071575321 -8.6893377e-05 -389.51254 0 1172700 -389.51254 -389.51254 1.5264101e-05 1.6610611e-05 1.6422489e-05 1.2759204e-05 -389.51254 0 1172702 -389.51254 -389.51254 3.5614943e-07 -2.9889439e-06 -2.7882826e-06 6.8456748e-06 -389.51254 0 Loop time of 0.472965 on 1 procs for 489 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 = -389.509763795 -389.512543022 -389.512543022 Force two-norm initial, final = 0.604619 1.02088e-08 Force max component initial, final = 0.558113 8.27098e-09 Final line search alpha, max atom move = 1 8.27098e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36873 | 0.36873 | 0.36873 | 0.0 | 77.96 Neigh | 0.042528 | 0.042528 | 0.042528 | 0.0 | 8.99 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 3.34 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.04525 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 100 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 : 1172702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172702 -389.56677 -389.56677 -161.0397 107.42892 -89.933428 -500.6146 -389.56677 0 1172800 -389.56972 -389.56972 0.17681692 15.214213 -2.7377456 -11.946017 -389.56972 0 1172900 -389.56975 -389.56975 0.84203004 -0.7934279 1.3609785 1.9585395 -389.56975 0 1173000 -389.56975 -389.56975 0.61807443 0.73610702 0.23926846 0.87884781 -389.56975 0 1173100 -389.56975 -389.56975 -0.44966908 -0.43672933 -0.55831163 -0.35396629 -389.56975 0 1173195 -389.56975 -389.56975 -0.005682883 -0.042842183 0.019767555 0.0060259791 -389.56975 0 Loop time of 0.474804 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566767217 -389.569751847 -389.569751847 Force two-norm initial, final = 0.655475 5.80657e-05 Force max component initial, final = 0.604655 5.17242e-05 Final line search alpha, max atom move = 1 5.17242e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36871 | 0.36871 | 0.36871 | 0.0 | 77.65 Neigh | 0.0444 | 0.0444 | 0.0444 | 0.0 | 9.35 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 3.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04503 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173195 -389.62095 -389.62095 -138.18886 145.38232 -76.219331 -483.72957 -389.62095 0 1173200 -389.62244 -389.62244 -167.40837 -8.3398099 -159.37422 -334.51108 -389.62244 0 1173300 -389.62348 -389.62348 -3.0273198 -3.0449439 -1.3759249 -4.6610906 -389.62348 0 1173400 -389.62348 -389.62348 -0.96044433 -0.15103667 -1.5507584 -1.1795379 -389.62348 0 1173500 -389.62348 -389.62348 -0.0938841 0.019764497 0.53400969 -0.83542649 -389.62348 0 1173600 -389.62348 -389.62348 -0.12744706 -0.020713917 -0.29549649 -0.066130786 -389.62348 0 1173700 -389.62348 -389.62348 -0.0064872954 0.026477768 -0.06806459 0.022124936 -389.62348 0 1173800 -389.62348 -389.62348 -0.019953889 0.012253307 -0.043972236 -0.028142737 -389.62348 0 1173801 -389.62348 -389.62348 0.00061660347 -0.00020961574 0.004408503 -0.0023490769 -389.62348 0 Loop time of 0.559273 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62094852 -389.623483366 -389.623483366 Force two-norm initial, final = 0.639405 1.7077e-05 Force max component initial, final = 0.584072 5.32179e-06 Final line search alpha, max atom move = 1 5.32179e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45349 | 0.45349 | 0.45349 | 0.0 | 81.09 Neigh | 0.030653 | 0.030653 | 0.030653 | 0.0 | 5.48 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 3.24 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.13 Other | | 0.05616 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1173801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173801 -389.66394 -389.66394 -88.351209 168.30913 -57.968418 -375.39434 -389.66394 0 1173900 -389.66531 -389.66531 0.065208582 -5.0511378 2.2760084 2.9707552 -389.66531 0 1174000 -389.66532 -389.66532 -0.29877835 -0.53335218 -0.91525382 0.55227096 -389.66532 0 1174100 -389.66532 -389.66532 -0.51089758 -0.513027 0.023991264 -1.043657 -389.66532 0 1174200 -389.66532 -389.66532 0.09793163 0.040528088 0.13546086 0.11780595 -389.66532 0 1174300 -389.66532 -389.66532 0.15326178 0.25103055 -0.093070999 0.3018258 -389.66532 0 1174400 -389.66532 -389.66532 0.022724391 0.035791694 0.032928921 -0.0005474438 -389.66532 0 1174500 -389.66532 -389.66532 0.033115256 -0.016208049 0.06521263 0.050341189 -389.66532 0 1174600 -389.66532 -389.66532 1.6996785e-05 -1.3989666e-05 0.0005642542 -0.00049927418 -389.66532 0 1174700 -389.66532 -389.66532 1.7478362e-06 -1.9913764e-05 4.8746036e-06 2.0282669e-05 -389.66532 0 1174800 -389.66532 -389.66532 2.0539174e-09 2.325761e-09 2.2631555e-09 1.5728357e-09 -389.66532 0 1174826 -389.66532 -389.66532 1.7011716e-08 -2.1542103e-08 1.9878481e-08 5.269877e-08 -389.66532 0 Loop time of 0.894898 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 = -389.66394305 -389.665322941 -389.665322941 Force two-norm initial, final = 0.516105 7.30933e-11 Force max component initial, final = 0.453134 6.36173e-11 Final line search alpha, max atom move = 1 6.36173e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74736 | 0.74736 | 0.74736 | 0.0 | 83.51 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 3.02 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 3.12 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.13 Other | | 0.0912 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1174826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174826 -389.68618 -389.68618 -23.690614 163.31685 -39.400633 -194.98806 -389.68618 0 1174900 -389.68645 -389.68645 -6.5964139 -3.5729008 -9.5407268 -6.675614 -389.68645 0 1175000 -389.68646 -389.68646 0.46163918 0.34084998 -0.26978343 1.313851 -389.68646 0 1175100 -389.68646 -389.68646 0.27917523 0.64382833 0.47184452 -0.27814716 -389.68646 0 1175200 -389.68646 -389.68646 -0.011025715 -0.0024412132 -0.0046121472 -0.026023784 -389.68646 0 1175300 -389.68646 -389.68646 -0.00095802125 -0.0066799431 0.0047389252 -0.00093304584 -389.68646 0 1175400 -389.68646 -389.68646 -2.5313499e-06 -8.5898269e-06 2.2852457e-07 7.6725278e-07 -389.68646 0 1175500 -389.68646 -389.68646 -3.4319632e-07 2.8993406e-06 -3.7908624e-06 -1.3806717e-07 -389.68646 0 1175600 -389.68646 -389.68646 -2.7381427e-07 -2.3134188e-07 -3.2287627e-07 -2.6722467e-07 -389.68646 0 1175610 -389.68646 -389.68646 -9.7530046e-09 -1.2723466e-07 8.0311711e-08 1.7663934e-08 -389.68646 0 Loop time of 0.676579 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 = -389.686183217 -389.686460804 -389.686460804 Force two-norm initial, final = 0.314305 1.84749e-10 Force max component initial, final = 0.235323 1.53525e-10 Final line search alpha, max atom move = 1 1.53525e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56744 | 0.56744 | 0.56744 | 0.0 | 83.87 Neigh | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.69 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 3.07 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.13 Other | | 0.06914 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1175610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175610 -389.68042 -389.68042 39.29308 119.87729 -25.535234 23.537183 -389.68042 0 1175700 -389.68053 -389.68053 0.13919153 -0.11843767 0.70314985 -0.1671376 -389.68053 0 1175800 -389.68053 -389.68053 0.24901454 0.68850383 -0.13029662 0.1888364 -389.68053 0 1175863 -389.68053 -389.68053 -0.10974146 -0.045145061 -0.24399209 -0.04008722 -389.68053 0 Loop time of 0.223514 on 1 procs for 253 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.680424313 -389.680534077 -389.680534077 Force two-norm initial, final = 0.15809 0.000313114 Force max component initial, final = 0.144665 0.000294468 Final line search alpha, max atom move = 1 0.000294468 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1891 | 0.1891 | 0.1891 | 0.0 | 84.60 Neigh | 0.0034769 | 0.0034769 | 0.0034769 | 0.0 | 1.56 Comm | 0.0069525 | 0.0069525 | 0.0069525 | 0.0 | 3.11 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.13 Other | | 0.02364 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1175863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175863 -389.64414 -389.64414 95.894016 44.425913 -17.684739 260.94087 -389.64414 0 1175900 -389.6453 -389.6453 -19.177256 17.73223 -53.562136 -21.701863 -389.6453 0 1176000 -389.64538 -389.64538 1.8584653 0.13623652 2.6400475 2.7991119 -389.64538 0 1176100 -389.64538 -389.64538 -0.52767652 -0.79084056 -0.71824032 -0.073948665 -389.64538 0 1176200 -389.64538 -389.64538 -0.38301169 -0.47369871 -0.39509614 -0.28024022 -389.64538 0 1176300 -389.64538 -389.64538 -0.0097617954 -0.002714252 -0.0066167831 -0.019954351 -389.64538 0 1176369 -389.64538 -389.64538 0.0012297915 0.00099880697 -0.0027471443 0.0054377118 -389.64538 0 Loop time of 0.476661 on 1 procs for 506 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 = -389.644144358 -389.645382979 -389.645382979 Force two-norm initial, final = 0.352043 7.4884e-06 Force max component initial, final = 0.314915 6.5624e-06 Final line search alpha, max atom move = 1 6.5624e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 80.81 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 5.53 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 3.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.14 Other | | 0.04873 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1176369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176369 -389.58024 -389.58024 151.21344 -36.524054 -12.781438 502.94582 -389.58024 0 1176400 -389.58341 -389.58341 4.5022405 -0.31965964 4.0835669 9.7428142 -389.58341 0 1176500 -389.58361 -389.58361 0.29899032 2.8666201 -8.632844 6.6631949 -389.58361 0 1176600 -389.58361 -389.58361 -1.2083952 -1.1823038 -2.6746085 0.2317267 -389.58361 0 1176700 -389.58361 -389.58361 0.013440121 0.016013708 0.0079182515 0.016388404 -389.58361 0 1176800 -389.58361 -389.58361 1.9650577e-06 -6.9924225e-06 8.2594618e-06 4.6281338e-06 -389.58361 0 1176846 -389.58361 -389.58361 -1.245748e-07 4.7337447e-07 -7.329188e-07 -1.1418007e-07 -389.58361 0 Loop time of 0.453108 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580236324 -389.583611097 -389.583611097 Force two-norm initial, final = 0.652574 1.3385e-09 Force max component initial, final = 0.607075 8.84867e-10 Final line search alpha, max atom move = 1 8.84867e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36296 | 0.36296 | 0.36296 | 0.0 | 80.10 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 6.53 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 3.26 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.14 Other | | 0.045 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1176846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176846 -389.49689 -389.49689 222.9083 -71.967796 4.7789798 735.91371 -389.49689 0 1176900 -389.50264 -389.50264 -47.561245 14.916916 -33.384325 -124.21633 -389.50264 0 1177000 -389.50286 -389.50286 0.52735857 0.46637433 2.3275499 -1.2118485 -389.50286 0 1177100 -389.50286 -389.50286 -0.013148529 0.91231448 0.034446372 -0.98620644 -389.50286 0 1177200 -389.50286 -389.50286 0.023835743 0.028142859 0.024812222 0.018552147 -389.50286 0 1177300 -389.50286 -389.50286 -0.0015725709 -0.0011229298 -0.0097612629 0.0061664799 -389.50286 0 1177400 -389.50286 -389.50286 -0.0077551403 -0.03296986 0.002037573 0.0076668665 -389.50286 0 1177500 -389.50286 -389.50286 -0.0010062356 -0.0012694079 -0.00069655767 -0.0010527412 -389.50286 0 1177600 -389.50286 -389.50286 0.00014389827 0.0001751245 0.00012527054 0.00013129977 -389.50286 0 1177700 -389.50286 -389.50286 2.0353506e-08 2.4801632e-08 1.9382253e-08 1.6876634e-08 -389.50286 0 1177763 -389.50286 -389.50286 -5.5208775e-09 -5.3849399e-09 -4.1636298e-09 -7.0140628e-09 -389.50286 0 Loop time of 0.857274 on 1 procs for 917 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496888927 -389.502863181 -389.502863181 Force two-norm initial, final = 0.942651 1.72254e-11 Force max component initial, final = 0.888511 8.46778e-12 Final line search alpha, max atom move = 1 8.46778e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70461 | 0.70461 | 0.70461 | 0.0 | 82.19 Neigh | 0.037101 | 0.037101 | 0.037101 | 0.0 | 4.33 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 3.18 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.14 Other | | 0.08696 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1177763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177763 -389.40645 -389.40645 297.35275 -47.614782 33.40625 906.26678 -389.40645 0 1177800 -389.41378 -389.41378 44.036453 75.863653 -3.4162139 59.66192 -389.41378 0 1177900 -389.4145 -389.4145 4.0953894 4.366965 2.4597364 5.4594668 -389.4145 0 1178000 -389.41451 -389.41451 -0.46357945 -0.3233438 -0.56221954 -0.50517501 -389.41451 0 1178100 -389.41451 -389.41451 -0.59578447 -0.91795143 -0.78764388 -0.081758098 -389.41451 0 1178200 -389.41451 -389.41451 0.52853179 1.2907996 -0.018941815 0.31373758 -389.41451 0 1178300 -389.41451 -389.41451 -0.0096893624 -0.11148953 0.10203581 -0.019614364 -389.41451 0 1178400 -389.41451 -389.41451 -0.028107748 -0.065346495 -0.044709792 0.025733043 -389.41451 0 1178500 -389.41451 -389.41451 -0.00096285502 -0.0015880947 -0.010350865 0.0090503949 -389.41451 0 1178600 -389.41451 -389.41451 9.9851239e-05 -0.00023686025 0.00048679782 4.9616153e-05 -389.41451 0 1178700 -389.41451 -389.41451 1.4549499e-07 -2.5142525e-07 -1.4196573e-06 2.1075675e-06 -389.41451 0 1178800 -389.41451 -389.41451 -7.9193619e-08 -8.9781182e-08 -6.4485509e-08 -8.3314165e-08 -389.41451 0 1178900 -389.41451 -389.41451 8.9070686e-09 -2.4823027e-09 1.8507198e-08 1.069631e-08 -389.41451 0 1178905 -389.41451 -389.41451 -3.3225422e-09 6.0462547e-09 -5.597136e-09 -1.0416745e-08 -389.41451 0 Loop time of 1.06535 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 = -389.406450662 -389.414508145 -389.414508145 Force two-norm initial, final = 1.14838 1.7594e-11 Force max component initial, final = 1.09462 1.2581e-11 Final line search alpha, max atom move = 1 1.2581e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87749 | 0.87749 | 0.87749 | 0.0 | 82.37 Neigh | 0.04422 | 0.04422 | 0.04422 | 0.0 | 4.15 Comm | 0.033753 | 0.033753 | 0.033753 | 0.0 | 3.17 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.13 Other | | 0.1082 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1178905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178905 -389.32072 -389.32072 329.95977 -7.6701812 48.948529 948.60095 -389.32072 0 1179000 -389.329 -389.329 46.718614 65.525482 19.96996 54.6604 -389.329 0 1179100 -389.3291 -389.3291 2.2616517 6.4369421 1.7469199 -1.398907 -389.3291 0 1179200 -389.32911 -389.32911 0.54350017 3.8713797 0.3053733 -2.5462525 -389.32911 0 1179300 -389.32911 -389.32911 -0.57440523 -0.13259011 -0.050101395 -1.5405242 -389.32911 0 1179400 -389.32911 -389.32911 -0.015795342 -0.01413528 -0.019141449 -0.014109295 -389.32911 0 1179467 -389.32911 -389.32911 0.010158185 0.0060533171 0.008322475 0.016098764 -389.32911 0 Loop time of 0.545358 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320724425 -389.329109896 -389.329109896 Force two-norm initial, final = 1.19758 2.35274e-05 Force max component initial, final = 1.14636 1.94547e-05 Final line search alpha, max atom move = 1 1.94547e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4175 | 0.4175 | 0.4175 | 0.0 | 76.56 Neigh | 0.057651 | 0.057651 | 0.057651 | 0.0 | 10.57 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 3.39 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.05098 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1179467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179467 -389.35617 -389.35617 -146.42833 -45.206697 -5.8280087 -388.2503 -389.35617 0 1179500 -389.35735 -389.35735 26.945694 -59.700472 22.613256 117.9243 -389.35735 0 1179600 -389.3575 -389.3575 0.97658112 -18.658224 16.562842 5.0251251 -389.3575 0 1179700 -389.3575 -389.3575 -0.67352045 -1.2038464 0.40776011 -1.224475 -389.3575 0 1179800 -389.3575 -389.3575 -0.39737927 -0.88849475 1.4648618 -1.7685049 -389.3575 0 1179900 -389.3575 -389.3575 -0.022288246 -0.019655829 0.021006751 -0.068215662 -389.3575 0 1180000 -389.3575 -389.3575 0.0028164117 0.0015298252 0.0031989927 0.0037204171 -389.3575 0 1180100 -389.3575 -389.3575 -1.5528077e-05 -1.3358417e-05 -1.761836e-05 -1.5607453e-05 -389.3575 0 1180200 -389.3575 -389.3575 2.1174706e-06 1.5951159e-06 1.0254398e-06 3.731856e-06 -389.3575 0 1180300 -389.3575 -389.3575 -1.1564387e-08 -4.8142655e-09 -3.036849e-09 -2.6842047e-08 -389.3575 0 1180327 -389.3575 -389.3575 9.4267017e-09 4.9811386e-09 1.9199863e-09 2.137898e-08 -389.3575 0 Loop time of 0.779851 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 = -389.356170467 -389.357502634 -389.357502634 Force two-norm initial, final = 0.487189 3.32866e-11 Force max component initial, final = 0.469464 2.58509e-11 Final line search alpha, max atom move = 1 2.58509e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63823 | 0.63823 | 0.63823 | 0.0 | 81.84 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 4.87 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 3.18 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.13 Other | | 0.07767 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1180327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180327 -389.2723 -389.2723 296.3239 -25.660232 31.591332 883.0406 -389.2723 0 1180400 -389.27921 -389.27921 5.8185218 -32.455997 47.105837 2.8057249 -389.27921 0 1180500 -389.27936 -389.27936 0.58669291 0.98860129 0.3479191 0.42355834 -389.27936 0 1180600 -389.27936 -389.27936 0.56781558 -0.016506513 1.6816897 0.038263535 -389.27936 0 1180700 -389.27936 -389.27936 -1.1388915 -0.88894374 0.5991135 -3.1268443 -389.27936 0 1180800 -389.27936 -389.27936 0.043273819 0.034472838 0.17732958 -0.081980965 -389.27936 0 1180900 -389.27936 -389.27936 0.0010443313 0.0035558105 -0.0010655287 0.00064271195 -389.27936 0 1180905 -389.27936 -389.27936 -0.00019939807 5.2203396e-05 -0.00081707895 0.00016668135 -389.27936 0 Loop time of 0.531207 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272299837 -389.279362921 -389.279362921 Force two-norm initial, final = 1.11254 1.57306e-06 Force max component initial, final = 1.06747 9.88236e-07 Final line search alpha, max atom move = 1 9.88236e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43099 | 0.43099 | 0.43099 | 0.0 | 81.13 Neigh | 0.030477 | 0.030477 | 0.030477 | 0.0 | 5.74 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.13 Other | | 0.05197 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1180905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180905 -389.20712 -389.20712 233.51982 -60.314936 -0.61342489 761.48783 -389.20712 0 1181000 -389.21229 -389.21229 12.183286 24.16517 9.5326198 2.8520678 -389.21229 0 1181100 -389.21236 -389.21236 1.1032952 -1.6572085 0.57773033 4.3893639 -389.21236 0 1181200 -389.21236 -389.21236 -0.20928808 -0.1080647 -0.32328568 -0.19651385 -389.21236 0 1181300 -389.21236 -389.21236 0.0019736408 -0.0077670853 0.001767001 0.011921007 -389.21236 0 1181400 -389.21236 -389.21236 1.7596732e-05 7.1952418e-05 -1.2325111e-05 -6.8371101e-06 -389.21236 0 1181489 -389.21236 -389.21236 -2.7604372e-06 -2.6280842e-06 -3.7448459e-06 -1.9083815e-06 -389.21236 0 Loop time of 0.550225 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207119715 -389.21235767 -389.21235767 Force two-norm initial, final = 0.961745 1.62175e-08 Force max component initial, final = 0.921022 4.53131e-09 Final line search alpha, max atom move = 1 4.53131e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44189 | 0.44189 | 0.44189 | 0.0 | 80.31 Neigh | 0.035318 | 0.035318 | 0.035318 | 0.0 | 6.42 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.29 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.12 Other | | 0.05414 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1181489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181489 -389.15231 -389.15231 147.66689 -123.16758 -38.841334 605.00957 -389.15231 0 1181500 -389.15493 -389.15493 18.019561 21.846066 27.33457 4.8780485 -389.15493 0 1181600 -389.15568 -389.15568 -11.668396 -9.3557466 -14.312236 -11.337205 -389.15568 0 1181700 -389.15568 -389.15568 1.7945144 1.2011866 0.81634909 3.3660075 -389.15568 0 1181800 -389.15568 -389.15568 -0.12392604 0.48938941 -0.36810308 -0.49306446 -389.15568 0 1181900 -389.15568 -389.15568 -0.036963551 -0.10455706 -0.53202437 0.52569078 -389.15568 0 1182000 -389.15568 -389.15568 0.0014867248 0.0073357929 0.013573873 -0.016449491 -389.15568 0 1182100 -389.15568 -389.15568 -0.00026925781 3.5476324e-05 -0.00029065993 -0.00055258983 -389.15568 0 1182200 -389.15568 -389.15568 0.00014197408 0.00014545916 0.00014794329 0.00013251978 -389.15568 0 1182272 -389.15568 -389.15568 -9.305408e-10 -7.0490287e-09 4.0126491e-09 2.4475713e-10 -389.15568 0 Loop time of 0.701223 on 1 procs for 783 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 = -389.152310238 -389.155682226 -389.155682226 Force two-norm initial, final = 0.779294 1.07709e-10 Force max component initial, final = 0.732075 2.32624e-11 Final line search alpha, max atom move = 1 2.32624e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56366 | 0.56366 | 0.56366 | 0.0 | 80.38 Neigh | 0.04436 | 0.04436 | 0.04436 | 0.0 | 6.33 Comm | 0.023044 | 0.023044 | 0.023044 | 0.0 | 3.29 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.13 Other | | 0.06909 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1182272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182272 -389.1064 -389.1064 97.380899 -120.49686 -55.869459 468.50902 -389.1064 0 1182300 -389.10825 -389.10825 43.959777 54.534838 7.1122839 70.23221 -389.10825 0 1182400 -389.1085 -389.1085 -1.0818885 1.1168641 -4.0667679 -0.2957616 -389.1085 0 1182500 -389.10851 -389.10851 -0.035921862 0.11472422 -0.32009455 0.09760475 -389.10851 0 1182600 -389.10851 -389.10851 -0.18928218 -0.21541983 0.051035152 -0.40346186 -389.10851 0 1182700 -389.10851 -389.10851 0.014148416 0.35645953 -0.062154452 -0.25185983 -389.10851 0 1182800 -389.10851 -389.10851 -0.027753997 -0.033588505 -0.034490945 -0.015182542 -389.10851 0 1182900 -389.10851 -389.10851 0.054709852 0.066191872 0.042387535 0.05555015 -389.10851 0 1183000 -389.10851 -389.10851 0.00019507736 -0.0058586955 -0.0035719339 0.010015861 -389.10851 0 1183100 -389.10851 -389.10851 0.0004862781 0.00037546355 0.00017872025 0.00090465051 -389.10851 0 1183200 -389.10851 -389.10851 8.509119e-09 -7.9548787e-09 1.5010751e-08 1.8471485e-08 -389.10851 0 1183214 -389.10851 -389.10851 3.3378923e-07 3.3996795e-07 2.2135388e-07 4.4004585e-07 -389.10851 0 Loop time of 0.847337 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 = -389.106396736 -389.108514612 -389.108514612 Force two-norm initial, final = 0.614484 7.41517e-10 Force max component initial, final = 0.567074 5.32589e-10 Final line search alpha, max atom move = 1 5.32589e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69016 | 0.69016 | 0.69016 | 0.0 | 81.45 Neigh | 0.042147 | 0.042147 | 0.042147 | 0.0 | 4.97 Comm | 0.027596 | 0.027596 | 0.027596 | 0.0 | 3.26 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.13 Other | | 0.08607 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1183214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183214 -389.07092 -389.07092 92.887116 -33.985349 -50.232277 362.87897 -389.07092 0 1183300 -389.07227 -389.07227 -0.92314657 -0.13880826 -0.33694165 -2.2936898 -389.07227 0 1183400 -389.07227 -389.07227 -0.73714926 -0.98221454 -0.13470498 -1.0945282 -389.07227 0 1183500 -389.07227 -389.07227 -0.19468616 0.3157431 -0.64654989 -0.25325168 -389.07227 0 1183600 -389.07227 -389.07227 -0.00095207768 -0.003822654 -0.001910858 0.002877279 -389.07227 0 1183698 -389.07227 -389.07227 -0.00018087877 -0.00013939965 -0.00017618751 -0.00022704914 -389.07227 0 Loop time of 0.448374 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070923226 -389.072274488 -389.072274488 Force two-norm initial, final = 0.466783 4.55952e-07 Force max component initial, final = 0.439316 2.74869e-07 Final line search alpha, max atom move = 1 2.74869e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35747 | 0.35747 | 0.35747 | 0.0 | 79.73 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 7.07 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 3.28 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.12 Other | | 0.04391 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 72 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 : 1183698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183698 -389.04816 -389.04816 97.356128 66.360996 -39.670479 265.37787 -389.04816 0 1183700 -389.0482 -389.0482 16.843851 34.496601 65.781275 -49.746325 -389.0482 0 1183800 -389.04894 -389.04894 1.5142241 2.6692559 1.7221325 0.15128389 -389.04894 0 1183900 -389.04894 -389.04894 -0.24101787 -0.85701428 -1.3316184 1.4655791 -389.04894 0 1184000 -389.04894 -389.04894 0.4202606 0.22454125 0.87552775 0.16071281 -389.04894 0 1184100 -389.04894 -389.04894 0.035163871 0.26006922 -0.22443668 0.069859073 -389.04894 0 1184200 -389.04894 -389.04894 -0.00041887599 -0.001854675 0.0013731725 -0.00077512548 -389.04894 0 1184300 -389.04894 -389.04894 -6.5691248e-06 5.7346016e-06 -1.9383085e-05 -6.0588912e-06 -389.04894 0 1184400 -389.04894 -389.04894 2.7260009e-08 4.5360569e-08 2.7981911e-08 8.4375475e-09 -389.04894 0 1184416 -389.04894 -389.04894 -5.0842145e-09 -3.5572276e-09 -8.0954106e-09 -3.6000054e-09 -389.04894 0 Loop time of 0.648557 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 = -389.04816161 -389.048940322 -389.048940322 Force two-norm initial, final = 0.351055 1.43505e-11 Force max component initial, final = 0.321338 9.80456e-12 Final line search alpha, max atom move = 1 9.80456e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53755 | 0.53755 | 0.53755 | 0.0 | 82.88 Neigh | 0.023122 | 0.023122 | 0.023122 | 0.0 | 3.57 Comm | 0.02047 | 0.02047 | 0.02047 | 0.0 | 3.16 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.14 Other | | 0.06635 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184416 -389.03745 -389.03745 72.353868 93.629316 -31.585156 155.01744 -389.03745 0 1184500 -389.03774 -389.03774 -0.62872364 -0.28573519 -0.92182651 -0.67860923 -389.03774 0 1184600 -389.03774 -389.03774 -1.4671037 -4.4811 0.1853934 -0.10560443 -389.03774 0 1184700 -389.03775 -389.03775 0.027889961 0.045772897 0.02602232 0.011874666 -389.03775 0 1184738 -389.03775 -389.03775 0.0065975623 0.061411287 0.015168397 -0.056786997 -389.03775 0 Loop time of 0.269256 on 1 procs for 322 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037448523 -389.03774518 -389.03774518 Force two-norm initial, final = 0.232045 0.000103193 Force max component initial, final = 0.187739 7.43782e-05 Final line search alpha, max atom move = 1 7.43782e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22072 | 0.22072 | 0.22072 | 0.0 | 81.98 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 5.01 Comm | 0.0085502 | 0.0085502 | 0.0085502 | 0.0 | 3.18 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.12 Other | | 0.02611 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1184738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184738 -389.03497 -389.03497 17.605938 39.018177 -22.09906 35.898697 -389.03497 0 1184800 -389.03499 -389.03499 0.97153213 -0.56570331 -1.9602897 5.4405894 -389.03499 0 1184900 -389.03499 -389.03499 0.19945571 0.21389205 0.21116923 0.17330585 -389.03499 0 1185000 -389.03499 -389.03499 -0.0073650644 -0.00363489 -0.010651864 -0.0078084391 -389.03499 0 1185100 -389.03499 -389.03499 -9.1117467e-07 5.3795572e-05 -5.7239166e-05 7.1007054e-07 -389.03499 0 1185200 -389.03499 -389.03499 6.3986971e-09 2.4639496e-08 2.1298167e-08 -2.6741572e-08 -389.03499 0 1185243 -389.03499 -389.03499 5.6935913e-09 1.0071724e-08 -2.5481509e-09 9.5572012e-09 -389.03499 0 Loop time of 0.448491 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 = -389.034967728 -389.03499289 -389.03499289 Force two-norm initial, final = 0.0723748 2.90318e-11 Force max component initial, final = 0.0472599 1.21992e-11 Final line search alpha, max atom move = 1 1.21992e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38318 | 0.38318 | 0.38318 | 0.0 | 85.44 Neigh | 0.0044823 | 0.0044823 | 0.0044823 | 0.0 | 1.00 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 3.05 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.13 Other | | 0.04646 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1185243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185243 -389.03862 -389.03862 -39.534383 -30.737957 -10.262875 -77.602317 -389.03862 0 1185300 -389.03868 -389.03868 -10.268095 -19.642348 -10.903032 -0.25890647 -389.03868 0 1185400 -389.03868 -389.03868 -0.6597387 -1.0934017 -1.0811504 0.19533606 -389.03868 0 1185500 -389.03868 -389.03868 -0.8091134 -1.8568271 -0.95211128 0.3815982 -389.03868 0 1185600 -389.03868 -389.03868 0.024521504 -0.23479756 0.077925694 0.23043638 -389.03868 0 1185700 -389.03868 -389.03868 -0.0086728643 -0.047294351 0.071173008 -0.049897251 -389.03868 0 1185800 -389.03868 -389.03868 -2.3285155e-05 -1.0037822e-05 -2.2040998e-05 -3.7776644e-05 -389.03868 0 1185900 -389.03868 -389.03868 -7.2966594e-07 1.3357093e-06 4.3211083e-06 -7.8458155e-06 -389.03868 0 1186000 -389.03868 -389.03868 -2.2427909e-09 -5.1754821e-09 -2.9540432e-09 1.4011525e-09 -389.03868 0 1186020 -389.03868 -389.03868 -9.8236143e-09 -4.4583763e-09 -1.2301155e-08 -1.2711311e-08 -389.03868 0 Loop time of 0.687293 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 = -389.03862298 -389.038677954 -389.038677954 Force two-norm initial, final = 0.104847 2.79272e-11 Force max component initial, final = 0.0939971 1.53965e-11 Final line search alpha, max atom move = 1 1.53965e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58458 | 0.58458 | 0.58458 | 0.0 | 85.05 Neigh | 0.0085199 | 0.0085199 | 0.0085199 | 0.0 | 1.24 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.08 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.13 Other | | 0.07196 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1186020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186020 -389.05105 -389.05105 -88.414619 -77.353882 0.49860764 -188.38858 -389.05105 0 1186100 -389.05143 -389.05143 1.2850822 -28.175838 18.269129 13.761955 -389.05143 0 1186200 -389.05144 -389.05144 1.9333227 3.4243884 2.4516911 -0.076111467 -389.05144 0 1186300 -389.05144 -389.05144 0.022221059 2.2005201 -2.7438244 0.60996745 -389.05144 0 1186400 -389.05144 -389.05144 -0.69288076 -0.54581594 -0.78668761 -0.74613871 -389.05144 0 1186500 -389.05144 -389.05144 -0.06048655 0.016916435 0.024168126 -0.22254421 -389.05144 0 1186600 -389.05144 -389.05144 -0.0011653091 -0.0007476605 -0.0010397516 -0.0017085152 -389.05144 0 1186700 -389.05144 -389.05144 -0.0013444664 -0.0014503076 -0.00092674924 -0.0016563425 -389.05144 0 1186800 -389.05144 -389.05144 5.6396126e-08 1.8730677e-07 1.9747449e-07 -2.1559288e-07 -389.05144 0 1186888 -389.05144 -389.05144 6.8185137e-09 8.7417456e-09 1.9253609e-08 -7.5398135e-09 -389.05144 0 Loop time of 0.783929 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 = -389.051053064 -389.051441882 -389.051441882 Force two-norm initial, final = 0.255834 2.7859e-11 Force max component initial, final = 0.228174 2.33157e-11 Final line search alpha, max atom move = 1 2.33157e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65004 | 0.65004 | 0.65004 | 0.0 | 82.92 Neigh | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.73 Comm | 0.024505 | 0.024505 | 0.024505 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.13 Other | | 0.07891 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1186888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186888 -389.07636 -389.07636 -104.54286 -45.600489 11.286291 -279.31438 -389.07636 0 1186900 -389.07704 -389.07704 3.2757871 14.107705 -7.6678207 3.3874768 -389.07704 0 1187000 -389.07725 -389.07725 -3.685287 -33.889197 6.8189129 16.014423 -389.07725 0 1187100 -389.07726 -389.07726 0.041272954 -0.097383768 -0.26293083 0.48413346 -389.07726 0 1187200 -389.07726 -389.07726 -0.060124763 0.18605644 0.20789769 -0.57432841 -389.07726 0 1187300 -389.07726 -389.07726 0.0011532083 -3.3340674e-05 -0.0021844005 0.0056773662 -389.07726 0 1187400 -389.07726 -389.07726 0.00011824089 0.0014115669 -0.00046141735 -0.00059542686 -389.07726 0 1187430 -389.07726 -389.07726 0.0016740469 0.0023329306 0.00027358947 0.0024156207 -389.07726 0 Loop time of 0.492946 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 = -389.076355374 -389.077256336 -389.077256336 Force two-norm initial, final = 0.358582 4.275e-06 Force max component initial, final = 0.338248 2.92522e-06 Final line search alpha, max atom move = 1 2.92522e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39474 | 0.39474 | 0.39474 | 0.0 | 80.08 Neigh | 0.033227 | 0.033227 | 0.033227 | 0.0 | 6.74 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.29 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.13 Other | | 0.04799 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1187430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187430 -389.11514 -389.11514 -79.882992 61.171248 26.139172 -326.9594 -389.11514 0 1187500 -389.11644 -389.11644 -2.8253453 -6.1989364 -4.9076487 2.6305492 -389.11644 0 1187600 -389.11649 -389.11649 -5.6931841 -8.1090497 -5.8194912 -3.1510112 -389.11649 0 1187700 -389.11649 -389.11649 -0.28446323 -0.26883974 -0.17091237 -0.41363759 -389.11649 0 1187800 -389.11649 -389.11649 -0.0084994309 0.039250393 -0.056290549 -0.0084581371 -389.11649 0 1187880 -389.11649 -389.11649 -5.0758505e-05 0.00015345555 0.0001779744 -0.00048370547 -389.11649 0 Loop time of 0.438194 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115141704 -389.116488929 -389.116488929 Force two-norm initial, final = 0.424964 1.03901e-06 Force max component initial, final = 0.395861 5.85653e-07 Final line search alpha, max atom move = 1 5.85653e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34069 | 0.34069 | 0.34069 | 0.0 | 77.75 Neigh | 0.039566 | 0.039566 | 0.039566 | 0.0 | 9.03 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 3.39 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.04244 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1187880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187880 -389.16438 -389.16438 -53.837257 158.42238 37.689993 -357.62414 -389.16438 0 1187900 -389.16588 -389.16588 -41.027041 -104.28445 -7.8859749 -10.9107 -389.16588 0 1188000 -389.16616 -389.16616 0.52119913 3.5291585 8.3903629 -10.355924 -389.16616 0 1188100 -389.16618 -389.16618 0.36152473 0.76364258 -0.094704537 0.41563614 -389.16618 0 1188200 -389.16618 -389.16618 -0.0023515154 0.014071893 -0.017297571 -0.0038288679 -389.16618 0 1188300 -389.16618 -389.16618 2.0762983e-06 4.8234012e-06 6.8435591e-06 -5.4380653e-06 -389.16618 0 1188400 -389.16618 -389.16618 4.867367e-08 1.4909249e-07 4.6883393e-07 -4.7190541e-07 -389.16618 0 1188497 -389.16618 -389.16618 -2.2629594e-10 -6.2786086e-11 -1.0471533e-09 4.3105162e-10 -389.16618 0 Loop time of 0.578472 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164384368 -389.166177754 -389.166177754 Force two-norm initial, final = 0.500658 4.02349e-12 Force max component initial, final = 0.432899 1.26735e-12 Final line search alpha, max atom move = 1 1.26735e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46059 | 0.46059 | 0.46059 | 0.0 | 79.62 Neigh | 0.042434 | 0.042434 | 0.042434 | 0.0 | 7.34 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 3.28 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.05566 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1188497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188497 -389.22117 -389.22117 -76.247348 165.03206 27.644918 -421.41902 -389.22117 0 1188500 -389.22202 -389.22202 -322.41757 -1044.3563 138.77943 -61.675833 -389.22202 0 1188600 -389.22371 -389.22371 0.25318891 -0.80983809 1.1630842 0.40632066 -389.22371 0 1188700 -389.22372 -389.22372 0.60729824 1.0568822 -0.0021757057 0.76718827 -389.22372 0 1188800 -389.22372 -389.22372 -0.015016616 0.76956884 -0.20579689 -0.60882179 -389.22372 0 1188900 -389.22372 -389.22372 -0.0053172669 -0.096912983 -0.0519347 0.13289588 -389.22372 0 1189000 -389.22372 -389.22372 -0.0013284011 0.0066701666 0.0040176806 -0.01467305 -389.22372 0 1189100 -389.22372 -389.22372 -0.00015878413 0.0017076802 -0.0021558909 -2.814163e-05 -389.22372 0 1189108 -389.22372 -389.22372 -7.720683e-05 -0.00029229661 -0.00052269204 0.00058336817 -389.22372 0 Loop time of 0.577844 on 1 procs for 611 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 = -389.221167166 -389.223724589 -389.223724589 Force two-norm initial, final = 0.579499 2.03793e-06 Force max component initial, final = 0.510029 7.0608e-07 Final line search alpha, max atom move = 1 7.0608e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 81.53 Neigh | 0.029858 | 0.029858 | 0.029858 | 0.0 | 5.17 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 3.18 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.05763 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1189108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189108 -389.28516 -389.28516 -157.32461 85.087167 -5.4358454 -551.62514 -389.28516 0 1189200 -389.28903 -389.28903 -7.1976054 3.9640092 -13.130323 -12.426502 -389.28903 0 1189300 -389.28914 -389.28914 0.53592355 2.9731837 -0.007810793 -1.3576023 -389.28914 0 1189400 -389.28915 -389.28915 0.60019628 -0.86550375 1.3596418 1.3064508 -389.28915 0 1189500 -389.28915 -389.28915 -0.027155966 -0.079292251 0.037203301 -0.039378949 -389.28915 0 1189600 -389.28915 -389.28915 -0.024256691 -0.033253838 -0.030362694 -0.0091535396 -389.28915 0 1189700 -389.28915 -389.28915 -0.00097882451 -0.0016721936 -0.0039192681 0.0026549881 -389.28915 0 1189800 -389.28915 -389.28915 -2.3370521e-06 -1.0458155e-06 -5.4174655e-05 4.8209314e-05 -389.28915 0 1189900 -389.28915 -389.28915 1.3837104e-07 2.2038127e-07 5.5471419e-09 1.8918472e-07 -389.28915 0 1189971 -389.28915 -389.28915 9.7883479e-10 -1.6995827e-09 5.3456867e-09 -7.095996e-10 -389.28915 0 Loop time of 0.816451 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 = -389.285162324 -389.289145533 -389.289145533 Force two-norm initial, final = 0.711494 2.14467e-11 Force max component initial, final = 0.667462 6.46611e-12 Final line search alpha, max atom move = 1 6.46611e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64816 | 0.64816 | 0.64816 | 0.0 | 79.39 Neigh | 0.060203 | 0.060203 | 0.060203 | 0.0 | 7.37 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 3.29 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.12 Other | | 0.08007 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 134 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 : 1189971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189971 -389.35796 -389.35796 -253.64806 6.3535401 -36.988263 -730.30944 -389.35796 0 1190000 -389.36342 -389.36342 48.437261 -20.049782 20.680025 144.68154 -389.36342 0 1190100 -389.36403 -389.36403 7.5393839 12.76903 8.0559494 1.7931723 -389.36403 0 1190200 -389.36404 -389.36404 1.0820101 1.1492766 1.2130251 0.88372846 -389.36404 0 1190300 -389.36404 -389.36404 0.31947901 -0.30950872 0.0036253457 1.2643204 -389.36404 0 1190400 -389.36404 -389.36404 0.0019682763 0.02965061 -0.010271726 -0.013474055 -389.36404 0 1190500 -389.36404 -389.36404 0.0016387537 0.003647629 0.0019242313 -0.00065559931 -389.36404 0 1190511 -389.36404 -389.36404 -0.0022557921 -0.0025628626 -0.0015493382 -0.0026551757 -389.36404 0 Loop time of 0.534152 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 = -389.357960301 -389.364036261 -389.364036261 Force two-norm initial, final = 0.922085 5.76556e-06 Force max component initial, final = 0.883356 3.21164e-06 Final line search alpha, max atom move = 1 3.21164e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41716 | 0.41716 | 0.41716 | 0.0 | 78.10 Neigh | 0.047565 | 0.047565 | 0.047565 | 0.0 | 8.90 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.12 Other | | 0.05074 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 106 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 : 1190511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190511 -389.44049 -389.44049 -320.86658 -24.313221 -50.554211 -887.7323 -389.44049 0 1190600 -389.44836 -389.44836 27.598115 41.847321 -42.85388 83.800904 -389.44836 0 1190700 -389.44846 -389.44846 1.293571 1.3530652 -1.3313515 3.8589991 -389.44846 0 1190800 -389.44846 -389.44846 1.1924476 2.1700961 1.3178279 0.089418878 -389.44846 0 1190900 -389.44846 -389.44846 1.4450375 -1.7136411 0.14175329 5.9070002 -389.44846 0 1191000 -389.44846 -389.44846 -0.15273809 0.081488774 -0.81588425 0.27618122 -389.44846 0 1191100 -389.44846 -389.44846 -0.11882685 0.24351919 0.045275647 -0.64527537 -389.44846 0 1191200 -389.44846 -389.44846 0.13033939 0.058651163 0.13901474 0.19335228 -389.44846 0 1191300 -389.44846 -389.44846 -0.00019661402 -0.00072850115 0.00039636874 -0.00025770964 -389.44846 0 1191400 -389.44846 -389.44846 -0.00073741603 -0.0014209078 -0.00015144333 -0.00063989699 -389.44846 0 1191500 -389.44846 -389.44846 -1.8014565e-06 -1.4843807e-06 -1.6141728e-06 -2.3058161e-06 -389.44846 0 1191600 -389.44846 -389.44846 -3.508398e-08 -6.2967874e-09 -2.1605525e-08 -7.7349628e-08 -389.44846 0 1191700 -389.44846 -389.44846 1.524793e-08 8.832453e-08 1.8002065e-08 -6.0582803e-08 -389.44846 0 1191800 -389.44846 -389.44846 -3.4617125e-09 4.6492566e-09 -8.8765753e-09 -6.1578189e-09 -389.44846 0 1191812 -389.44846 -389.44846 -1.718038e-09 4.226529e-10 9.1036538e-09 -1.4680421e-08 -389.44846 0 Loop time of 1.20359 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440488154 -389.448464754 -389.448464754 Force two-norm initial, final = 1.11295 2.15053e-11 Force max component initial, final = 1.07322 1.77483e-11 Final line search alpha, max atom move = 1 1.77483e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99545 | 0.99545 | 0.99545 | 0.0 | 82.71 Neigh | 0.04942 | 0.04942 | 0.04942 | 0.0 | 4.11 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 3.11 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.13 Other | | 0.1195 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 116 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 : 1191812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191812 -389.52909 -389.52909 -318.94197 -6.6501751 -36.029024 -914.14672 -389.52909 0 1191900 -389.53648 -389.53648 41.329783 17.770048 5.9888351 100.23046 -389.53648 0 1192000 -389.53687 -389.53687 7.0117251 9.0829301 7.8001682 4.1520771 -389.53687 0 1192100 -389.5369 -389.5369 0.27459763 1.8917349 0.25536991 -1.3233119 -389.5369 0 1192200 -389.5369 -389.5369 -0.193963 -0.24650482 -0.21682834 -0.11855582 -389.5369 0 1192300 -389.5369 -389.5369 -0.0021335014 -0.0056940344 -0.0078386284 0.0071321585 -389.5369 0 1192400 -389.5369 -389.5369 -3.8857353e-05 -2.8215661e-05 -3.5889701e-05 -5.2466696e-05 -389.5369 0 1192500 -389.5369 -389.5369 -4.1873705e-07 -6.451458e-07 -2.9502961e-07 -3.1603575e-07 -389.5369 0 1192600 -389.5369 -389.5369 -8.7688876e-09 -3.0140364e-08 8.8678002e-09 -5.0340993e-09 -389.5369 0 1192700 -389.5369 -389.5369 -1.8385432e-09 -2.7534741e-09 -1.4192248e-09 -1.3429306e-09 -389.5369 0 1192714 -389.5369 -389.5369 -2.1120784e-09 -3.2649988e-09 -1.0098206e-08 7.0269695e-09 -389.5369 0 Loop time of 0.921857 on 1 procs for 902 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529087109 -389.536897531 -389.536897531 Force two-norm initial, final = 1.14257 1.5792e-11 Force max component initial, final = 1.10447 1.21941e-11 Final line search alpha, max atom move = 1 1.21941e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 75.11 Neigh | 0.11201 | 0.11201 | 0.11201 | 0.0 | 12.15 Comm | 0.031643 | 0.031643 | 0.031643 | 0.0 | 3.43 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.12 Other | | 0.08454 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 243 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192714 -389.61175 -389.61175 -259.0186 13.76184 -2.3267581 -788.49089 -389.61175 0 1192800 -389.61721 -389.61721 12.584254 -10.444633 12.071154 36.12624 -389.61721 0 1192900 -389.61738 -389.61738 -1.5195411 4.945344 -6.1246505 -3.3793167 -389.61738 0 1193000 -389.61738 -389.61738 -1.7418351 -2.1500757 -0.76574043 -2.3096892 -389.61738 0 1193100 -389.61739 -389.61739 0.082893945 0.75172964 -0.15195664 -0.35109116 -389.61739 0 1193200 -389.61739 -389.61739 -0.50915078 -0.74202312 -0.41717723 -0.368252 -389.61739 0 1193300 -389.61739 -389.61739 0.00089550206 0.003805003 0.0045605349 -0.0056790318 -389.61739 0 1193400 -389.61739 -389.61739 0.0001042953 -0.00033525486 0.00013816676 0.00050997401 -389.61739 0 1193500 -389.61739 -389.61739 -5.0754285e-09 -2.9707066e-09 -4.3019176e-08 3.0763597e-08 -389.61739 0 1193535 -389.61739 -389.61739 -2.7712357e-09 -1.2293167e-08 3.7247783e-08 -3.3268323e-08 -389.61739 0 Loop time of 0.770046 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611753163 -389.617386018 -389.617386018 Force two-norm initial, final = 0.986658 6.84047e-11 Force max component initial, final = 0.952129 4.49599e-11 Final line search alpha, max atom move = 1 4.49599e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62435 | 0.62435 | 0.62435 | 0.0 | 81.08 Neigh | 0.045533 | 0.045533 | 0.045533 | 0.0 | 5.91 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 3.19 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.07447 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193535 -389.67384 -389.67384 -191.18954 -14.404526 24.970879 -584.13498 -389.67384 0 1193600 -389.67678 -389.67678 -59.957298 -91.839897 -73.952258 -14.079737 -389.67678 0 1193700 -389.67687 -389.67687 -2.2609456 -2.5127398 -1.4569081 -2.8131889 -389.67687 0 1193800 -389.67687 -389.67687 -0.48350674 -0.41652497 -0.48813383 -0.54586142 -389.67687 0 1193900 -389.67687 -389.67687 0.12768014 0.11327317 0.12592415 0.1438431 -389.67687 0 1194000 -389.67687 -389.67687 -0.0063309659 -0.014761741 -0.022483056 0.018251899 -389.67687 0 1194100 -389.67687 -389.67687 3.7753294e-06 5.101267e-05 -8.0298696e-05 4.0612014e-05 -389.67687 0 1194200 -389.67687 -389.67687 3.8399441e-08 8.2641474e-08 1.018397e-08 2.2372878e-08 -389.67687 0 1194300 -389.67687 -389.67687 -2.5581644e-08 -2.8045001e-08 -4.9576671e-08 8.7674122e-10 -389.67687 0 Loop time of 0.714324 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.673844846 -389.676867986 -389.676867986 Force two-norm initial, final = 0.732778 7.01823e-11 Force max component initial, final = 0.705076 5.98242e-11 Final line search alpha, max atom move = 1 5.98242e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57423 | 0.57423 | 0.57423 | 0.0 | 80.39 Neigh | 0.046205 | 0.046205 | 0.046205 | 0.0 | 6.47 Comm | 0.023295 | 0.023295 | 0.023295 | 0.0 | 3.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.12 Other | | 0.06957 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1194300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194300 -389.70517 -389.70517 -139.45653 -96.126822 31.463451 -353.70622 -389.70517 0 1194400 -389.70615 -389.70615 -1.8284451 1.3808412 -5.2082822 -1.6578943 -389.70615 0 1194500 -389.70616 -389.70616 0.022149665 0.063348076 0.20960567 -0.20650475 -389.70616 0 1194600 -389.70616 -389.70616 0.03051183 0.018543633 0.025227418 0.047764437 -389.70616 0 1194700 -389.70616 -389.70616 -0.00042650237 -0.0028652216 -0.0057819638 0.0073676783 -389.70616 0 1194800 -389.70616 -389.70616 -9.0532581e-05 -0.00010856038 -9.5148673e-05 -6.7888697e-05 -389.70616 0 1194841 -389.70616 -389.70616 2.8928502e-07 4.2618833e-07 1.2996481e-07 3.1170191e-07 -389.70616 0 Loop time of 0.503637 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705168697 -389.706159825 -389.706159825 Force two-norm initial, final = 0.457887 1.37105e-09 Force max component initial, final = 0.426821 5.14199e-10 Final line search alpha, max atom move = 1 5.14199e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40736 | 0.40736 | 0.40736 | 0.0 | 80.88 Neigh | 0.030669 | 0.030669 | 0.030669 | 0.0 | 6.09 Comm | 0.016256 | 0.016256 | 0.016256 | 0.0 | 3.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.13 Other | | 0.0486 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1194841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194841 -389.70184 -389.70184 -86.072489 -185.64954 32.94536 -105.51329 -389.70184 0 1194900 -389.70189 -389.70189 2.8898644 -1.2285325 4.1102648 5.7878608 -389.70189 0 1195000 -389.70189 -389.70189 -0.68448608 0.33083463 0.76811487 -3.1524077 -389.70189 0 1195100 -389.70189 -389.70189 0.12972815 0.31076566 -0.08040501 0.15882381 -389.70189 0 1195200 -389.70189 -389.70189 0.049625417 0.0036257894 0.13903655 0.0062139132 -389.70189 0 1195300 -389.70189 -389.70189 0.0041884529 0.0046245056 0.0033363711 0.0046044821 -389.70189 0 1195335 -389.70189 -389.70189 0.00201193 0.00079295013 0.0031132079 0.0021296318 -389.70189 0 Loop time of 0.430677 on 1 procs for 494 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.701836018 -389.701888903 -389.701888903 Force two-norm initial, final = 0.261133 4.67931e-06 Force max component initial, final = 0.223985 3.75551e-06 Final line search alpha, max atom move = 1 3.75551e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36137 | 0.36137 | 0.36137 | 0.0 | 83.91 Neigh | 0.013019 | 0.013019 | 0.013019 | 0.0 | 3.02 Comm | 0.013196 | 0.013196 | 0.013196 | 0.0 | 3.06 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.13 Other | | 0.04244 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195335 -389.6661 -389.6661 -11.200058 -239.7642 44.439069 161.72496 -389.6661 0 1195400 -389.66655 -389.66655 -0.87749375 2.2852538 -4.2113482 -0.70638685 -389.66655 0 1195500 -389.66655 -389.66655 -1.1641882 0.5901936 -2.3541988 -1.7285593 -389.66655 0 1195600 -389.66655 -389.66655 0.05378099 2.7853363 -1.368071 -1.2559223 -389.66655 0 1195700 -389.66655 -389.66655 1.8717627 2.9542994 4.4459446 -1.7849561 -389.66655 0 1195800 -389.66655 -389.66655 0.00025212748 0.031106456 -0.027498462 -0.0028516117 -389.66655 0 1195900 -389.66655 -389.66655 -0.00023478669 -0.00035423008 -0.00015509881 -0.00019503117 -389.66655 0 1195949 -389.66655 -389.66655 1.7237341e-07 -4.8631375e-07 -2.7007037e-06 3.7041377e-06 -389.66655 0 Loop time of 0.553593 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.666100249 -389.666554922 -389.666554922 Force two-norm initial, final = 0.364055 2.42923e-08 Force max component initial, final = 0.289246 5.53789e-09 Final line search alpha, max atom move = 1 5.53789e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4585 | 0.4585 | 0.4585 | 0.0 | 82.82 Neigh | 0.022186 | 0.022186 | 0.022186 | 0.0 | 4.01 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 3.10 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.12 Other | | 0.05493 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1195949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195949 -389.60592 -389.60592 82.095635 -242.12381 64.06708 424.34364 -389.60592 0 1196000 -389.60776 -389.60776 8.079349 21.407616 -6.6784365 9.5088672 -389.60776 0 1196100 -389.60784 -389.60784 -1.7453755 3.4440079 -14.206685 5.5265508 -389.60784 0 1196200 -389.60785 -389.60785 0.10313355 0.44427797 0.033984198 -0.16886152 -389.60785 0 1196300 -389.60785 -389.60785 -0.064201579 -0.10179799 -0.013971261 -0.07683549 -389.60785 0 1196363 -389.60785 -389.60785 -0.00053441361 -0.030051888 0.014300744 0.014147903 -389.60785 0 Loop time of 0.427457 on 1 procs for 414 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605922275 -389.60784929 -389.60784929 Force two-norm initial, final = 0.619952 4.41047e-05 Force max component initial, final = 0.511927 3.62667e-05 Final line search alpha, max atom move = 1 3.62667e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32045 | 0.32045 | 0.32045 | 0.0 | 74.97 Neigh | 0.052208 | 0.052208 | 0.052208 | 0.0 | 12.21 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 3.47 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03939 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 122 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 : 1196363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196363 -389.53316 -389.53316 173.30795 -197.00935 83.531883 633.4013 -389.53316 0 1196400 -389.53657 -389.53657 -29.217017 10.734209 -4.041517 -94.343743 -389.53657 0 1196500 -389.5368 -389.5368 -0.02809726 -0.47674316 -0.51647547 0.90892685 -389.5368 0 1196600 -389.5368 -389.5368 -0.68349817 -0.1702592 -0.65209281 -1.2281425 -389.5368 0 1196700 -389.5368 -389.5368 -0.48429702 -0.67631802 0.23121632 -1.0077894 -389.5368 0 1196800 -389.5368 -389.5368 0.018493934 0.56381486 0.093370759 -0.60170381 -389.5368 0 1196900 -389.5368 -389.5368 0.053980132 0.074717935 0.051725111 0.03549735 -389.5368 0 1196983 -389.5368 -389.5368 0.00014147154 -0.00066172662 2.5142534e-06 0.001083627 -389.5368 0 Loop time of 0.573401 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533161325 -389.536803648 -389.536803648 Force two-norm initial, final = 0.840109 5.20531e-06 Force max component initial, final = 0.764251 1.30738e-06 Final line search alpha, max atom move = 1 1.30738e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46776 | 0.46776 | 0.46776 | 0.0 | 81.58 Neigh | 0.029854 | 0.029854 | 0.029854 | 0.0 | 5.21 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 3.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.13 Other | | 0.05665 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1196983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196983 -389.4599 -389.4599 238.38759 -124.86351 96.533803 743.49247 -389.4599 0 1197000 -389.46374 -389.46374 -16.007677 -120.55702 -6.4721851 79.00617 -389.46374 0 1197100 -389.46456 -389.46456 10.677333 23.606691 -1.7347959 10.160103 -389.46456 0 1197200 -389.46457 -389.46457 -0.0485 -1.6257091 1.9799159 -0.4997068 -389.46457 0 1197300 -389.46457 -389.46457 -0.3799403 1.2731912 -0.87386741 -1.5391447 -389.46457 0 1197400 -389.46457 -389.46457 -0.25395559 -0.28028748 -0.4174924 -0.064086893 -389.46457 0 1197500 -389.46457 -389.46457 0.059660799 -0.052373693 0.1657021 0.065653989 -389.46457 0 1197600 -389.46457 -389.46457 0.016792781 0.0050990445 0.01807363 0.027205668 -389.46457 0 1197700 -389.46457 -389.46457 0.0031017845 0.049658695 -0.043987224 0.0036338824 -389.46457 0 1197718 -389.46457 -389.46457 0.0016086429 -0.0029821329 0.04251224 -0.034704178 -389.46457 0 Loop time of 0.674248 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 = -389.45990028 -389.464573116 -389.464573116 Force two-norm initial, final = 0.953226 6.83678e-05 Force max component initial, final = 0.897348 5.1327e-05 Final line search alpha, max atom move = 1 5.1327e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55101 | 0.55101 | 0.55101 | 0.0 | 81.72 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 5.13 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.18 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.0662 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197718 -389.39504 -389.39504 268.03199 -48.976987 100.64253 752.43044 -389.39504 0 1197800 -389.39962 -389.39962 8.561479 10.264489 8.4845654 6.9353828 -389.39962 0 1197900 -389.39973 -389.39973 1.1646792 1.5924071 1.0226001 0.87903043 -389.39973 0 1198000 -389.39974 -389.39974 0.3933169 2.0574958 0.024708022 -0.90225315 -389.39974 0 1198100 -389.39974 -389.39974 0.17946312 0.26716946 0.094917599 0.1763023 -389.39974 0 1198200 -389.39974 -389.39974 0.00011184332 0.00032646123 0.00028155542 -0.0002724867 -389.39974 0 1198300 -389.39974 -389.39974 -1.4183655e-06 -1.0658893e-06 7.0754787e-07 -3.8967549e-06 -389.39974 0 1198322 -389.39974 -389.39974 1.890451e-06 2.4283918e-06 -1.5632255e-06 4.8061868e-06 -389.39974 0 Loop time of 0.602551 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395037637 -389.399736709 -389.399736709 Force two-norm initial, final = 0.952885 1.69855e-08 Force max component initial, final = 0.908495 5.80308e-09 Final line search alpha, max atom move = 1 5.80308e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46852 | 0.46852 | 0.46852 | 0.0 | 77.76 Neigh | 0.055004 | 0.055004 | 0.055004 | 0.0 | 9.13 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 3.34 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.13 Other | | 0.05797 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198322 -389.34351 -389.34351 261.23981 -1.7665195 89.619169 695.86678 -389.34351 0 1198400 -389.34736 -389.34736 -27.884904 -79.716125 -23.528694 19.590107 -389.34736 0 1198500 -389.34747 -389.34747 -0.42168448 -0.02332456 -1.5990848 0.35735591 -389.34747 0 1198600 -389.34747 -389.34747 0.76750298 -0.96320403 0.61912876 2.6465842 -389.34747 0 1198700 -389.34747 -389.34747 0.08470818 0.082405551 0.12195295 0.049766043 -389.34747 0 1198800 -389.34747 -389.34747 0.18354527 0.22605901 0.35412962 -0.029552835 -389.34747 0 1198900 -389.34747 -389.34747 0.00028514691 0.00015768072 0.00046538225 0.00023237776 -389.34747 0 1199000 -389.34747 -389.34747 1.3252506e-07 1.0970129e-06 4.5562002e-07 -1.1550578e-06 -389.34747 0 1199100 -389.34747 -389.34747 -6.3115394e-09 -1.5783857e-08 9.6108773e-08 -9.9259534e-08 -389.34747 0 1199200 -389.34747 -389.34747 -5.3625931e-09 -7.0302283e-09 3.2124936e-09 -1.2270045e-08 -389.34747 0 1199207 -389.34747 -389.34747 -9.9849172e-09 -1.1849996e-08 -1.0958823e-08 -7.1459326e-09 -389.34747 0 Loop time of 0.846198 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 = -389.343505776 -389.347472568 -389.347472568 Force two-norm initial, final = 0.877174 2.42489e-11 Force max component initial, final = 0.840576 1.43205e-11 Final line search alpha, max atom move = 1 1.43205e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66813 | 0.66813 | 0.66813 | 0.0 | 78.96 Neigh | 0.066476 | 0.066476 | 0.066476 | 0.0 | 7.86 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 3.33 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.12 Other | | 0.08221 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 150 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 : 1199207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199207 -389.30628 -389.30628 211.58097 -13.508924 61.548238 586.7036 -389.30628 0 1199300 -389.30901 -389.30901 -4.4289969 -60.76597 1.6562201 45.822759 -389.30901 0 1199400 -389.30904 -389.30904 0.076623108 0.78362637 0.06180742 -0.61556447 -389.30904 0 1199500 -389.30904 -389.30904 0.13546466 -0.015442739 0.35209311 0.069743594 -389.30904 0 1199600 -389.30904 -389.30904 5.3204711e-05 -0.00091763035 0.00071120907 0.00036603541 -389.30904 0 1199700 -389.30904 -389.30904 -7.5222972e-06 -5.6846989e-06 -3.8006643e-05 2.1124451e-05 -389.30904 0 1199800 -389.30904 -389.30904 2.2249164e-07 3.7080483e-09 -2.7267929e-07 9.3644615e-07 -389.30904 0 1199891 -389.30904 -389.30904 1.8600492e-08 -3.6366295e-08 4.3651666e-08 4.8516105e-08 -389.30904 0 Loop time of 0.648644 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306278018 -389.309040919 -389.309040919 Force two-norm initial, final = 0.736097 9.13588e-11 Force max component initial, final = 0.709025 5.86316e-11 Final line search alpha, max atom move = 1 5.86316e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52096 | 0.52096 | 0.52096 | 0.0 | 80.32 Neigh | 0.040982 | 0.040982 | 0.040982 | 0.0 | 6.32 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 3.28 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.13 Other | | 0.06451 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1199891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199891 -389.28184 -389.28184 161.16501 -11.367661 34.363866 460.49881 -389.28184 0 1199900 -389.28301 -389.28301 -64.807095 -14.157011 -111.24576 -69.018517 -389.28301 0 1200000 -389.28349 -389.28349 0.88346041 0.38919449 1.2209733 1.0402134 -389.28349 0 1200100 -389.2835 -389.2835 -0.072821841 0.54176947 0.041628108 -0.80186309 -389.2835 0 1200200 -389.2835 -389.2835 0.31583096 -0.099896874 0.57946449 0.46792527 -389.2835 0 1200300 -389.2835 -389.2835 -0.12070919 0.0082375162 -0.24744572 -0.12291936 -389.2835 0 1200400 -389.2835 -389.2835 -0.0010676756 -0.0014183908 -0.01650759 0.014722954 -389.2835 0 1200500 -389.2835 -389.2835 -0.0016422795 -0.0031089168 -0.0010344096 -0.00078351208 -389.2835 0 1200600 -389.2835 -389.2835 2.8897183e-07 -8.7213846e-06 -2.291111e-06 1.1879411e-05 -389.2835 0 1200700 -389.2835 -389.2835 9.1564948e-08 2.8358817e-07 -1.4984523e-07 1.409519e-07 -389.2835 0 1200733 -389.2835 -389.2835 -3.1850445e-08 1.4179355e-08 -6.2767589e-08 -4.6963099e-08 -389.2835 0 Loop time of 0.761916 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 = -389.281841387 -389.28349653 -389.28349653 Force two-norm initial, final = 0.574931 9.7712e-11 Force max component initial, final = 0.556714 7.59043e-11 Final line search alpha, max atom move = 1 7.59043e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63423 | 0.63423 | 0.63423 | 0.0 | 83.24 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 3.58 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.08 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07575 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1200733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200733 -389.26901 -389.26901 136.04996 51.643512 20.284877 336.22148 -389.26901 0 1200800 -389.26984 -389.26984 11.388728 -11.055375 22.968719 22.252839 -389.26984 0 1200900 -389.26987 -389.26987 -7.2634452 -8.2004668 -6.2631441 -7.3267246 -389.26987 0 1201000 -389.26987 -389.26987 0.64475753 -2.1165474 1.9356066 2.1152133 -389.26987 0 1201100 -389.26987 -389.26987 1.3554892 1.4331409 0.67271944 1.9606073 -389.26987 0 1201200 -389.26987 -389.26987 -0.13577891 -0.21294355 -0.078601425 -0.11579175 -389.26987 0 1201223 -389.26987 -389.26987 0.018595553 0.014854919 0.02791677 0.01301497 -389.26987 0 Loop time of 0.4435 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269013588 -389.269867992 -389.269867992 Force two-norm initial, final = 0.423028 4.21773e-05 Force max component initial, final = 0.406588 3.37676e-05 Final line search alpha, max atom move = 1 3.37676e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36288 | 0.36288 | 0.36288 | 0.0 | 81.82 Neigh | 0.021492 | 0.021492 | 0.021492 | 0.0 | 4.85 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.0444 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1201223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201223 -389.26565 -389.26565 90.342603 69.146274 9.7068654 192.17467 -389.26565 0 1201300 -389.2659 -389.2659 2.2996998 2.9041938 3.2062246 0.78868098 -389.2659 0 1201400 -389.26591 -389.26591 1.0853413 2.7993611 -0.25997727 0.71664017 -389.26591 0 1201500 -389.26591 -389.26591 -0.45960257 -0.80313165 -0.25767344 -0.31800262 -389.26591 0 1201600 -389.26591 -389.26591 -0.023339509 0.10786389 0.033713959 -0.21159637 -389.26591 0 1201700 -389.26591 -389.26591 0.0093017762 0.010614796 0.0061802775 0.011110256 -389.26591 0 1201800 -389.26591 -389.26591 0.00019395367 0.00023207472 0.00018254407 0.00016724221 -389.26591 0 1201900 -389.26591 -389.26591 1.4224548e-05 -2.4299488e-05 6.5902071e-05 1.0710602e-06 -389.26591 0 1202000 -389.26591 -389.26591 2.9327453e-09 -5.4052272e-10 -1.6545901e-08 2.588466e-08 -389.26591 0 1202083 -389.26591 -389.26591 -1.6658193e-09 -1.2079125e-09 -3.851915e-09 6.2369495e-11 -389.26591 0 Loop time of 0.787305 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2656504 -389.265911867 -389.265911867 Force two-norm initial, final = 0.252489 7.90594e-12 Force max component initial, final = 0.232447 4.65984e-12 Final line search alpha, max atom move = 1 4.65984e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66296 | 0.66296 | 0.66296 | 0.0 | 84.21 Neigh | 0.017515 | 0.017515 | 0.017515 | 0.0 | 2.22 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 3.13 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.13 Other | | 0.08095 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1202083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202083 -389.2686 -389.2686 13.078064 11.260036 -4.2802628 32.254419 -389.2686 0 1202100 -389.26861 -389.26861 0.18512135 -5.4521997 -3.8529619 9.8605256 -389.26861 0 1202200 -389.26861 -389.26861 -0.012714841 -0.14232547 0.020827377 0.083353572 -389.26861 0 1202300 -389.26861 -389.26861 -5.9817678e-06 0.0012119071 -0.00066673166 -0.00056312079 -389.26861 0 1202400 -389.26861 -389.26861 -2.4245509e-07 -5.0520316e-06 3.4119519e-06 9.1271447e-07 -389.26861 0 1202500 -389.26861 -389.26861 1.2026946e-06 1.4228192e-06 1.2820051e-06 9.0325941e-07 -389.26861 0 1202600 -389.26861 -389.26861 2.3169959e-09 7.3103505e-09 2.8493389e-09 -3.2087018e-09 -389.26861 0 1202700 -389.26861 -389.26861 -6.7585229e-09 -1.1807225e-09 -5.816543e-09 -1.3278303e-08 -389.26861 0 1202719 -389.26861 -389.26861 2.2935001e-09 2.345759e-09 4.2028356e-09 3.319056e-10 -389.26861 0 Loop time of 0.550506 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268602942 -389.268606538 -389.268606538 Force two-norm initial, final = 0.0417949 6.69233e-12 Force max component initial, final = 0.039019 5.08441e-12 Final line search alpha, max atom move = 1 5.08441e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47432 | 0.47432 | 0.47432 | 0.0 | 86.16 Neigh | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.18 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 2.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.13 Other | | 0.05789 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202719 -389.27764 -389.27764 -58.149725 -39.956977 -16.613296 -117.8789 -389.27764 0 1202800 -389.2778 -389.2778 -1.0073665 -2.5945794 0.70152721 -1.1290473 -389.2778 0 1202900 -389.2778 -389.2778 -0.8932227 0.21509543 -1.6649702 -1.2297933 -389.2778 0 1203000 -389.2778 -389.2778 -0.1860384 -0.16449428 -0.51314076 0.11951984 -389.2778 0 1203100 -389.2778 -389.2778 -0.017022721 -0.0096889935 -0.045101484 0.0037223155 -389.2778 0 1203200 -389.2778 -389.2778 -0.00034458007 -8.4142259e-05 -0.00086275958 -8.6838367e-05 -389.2778 0 1203286 -389.2778 -389.2778 -1.7216851e-06 1.3304997e-05 -1.2025452e-05 -6.4446004e-06 -389.2778 0 Loop time of 0.496134 on 1 procs for 567 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 = -389.277639182 -389.277797083 -389.277797083 Force two-norm initial, final = 0.158422 2.8279e-08 Force max component initial, final = 0.142604 1.60946e-08 Final line search alpha, max atom move = 1 1.60946e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41599 | 0.41599 | 0.41599 | 0.0 | 83.85 Neigh | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.65 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.09 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.05094 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1203286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203286 -389.29541 -389.29541 -91.32944 -17.19157 -23.485348 -233.3114 -389.29541 0 1203300 -389.29588 -389.29588 2.9319411 -5.6726165 11.700884 2.7675562 -389.29588 0 1203400 -389.29597 -389.29597 -0.20969212 -8.9226095 7.9584875 0.33504562 -389.29597 0 1203500 -389.29598 -389.29598 0.53628214 0.51651125 0.50341854 0.58891663 -389.29598 0 1203600 -389.29598 -389.29598 0.35045263 -0.014117843 1.0600326 0.0054430902 -389.29598 0 1203700 -389.29598 -389.29598 -0.015246758 0.0078018341 -0.014422796 -0.039119312 -389.29598 0 1203781 -389.29598 -389.29598 0.0021136889 0.0076472006 0.0092995968 -0.010605731 -389.29598 0 Loop time of 0.477057 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295411065 -389.295983806 -389.295983806 Force two-norm initial, final = 0.296438 3.52871e-05 Force max component initial, final = 0.282221 1.28289e-05 Final line search alpha, max atom move = 1 1.28289e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37786 | 0.37786 | 0.37786 | 0.0 | 79.21 Neigh | 0.036551 | 0.036551 | 0.036551 | 0.0 | 7.66 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 3.28 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.13 Other | | 0.04628 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1203781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203781 -389.32332 -389.32332 -96.657929 46.573435 -31.949721 -304.5975 -389.32332 0 1203800 -389.3242 -389.3242 -1.693348 0.91823607 13.613835 -19.612115 -389.3242 0 1203900 -389.32436 -389.32436 0.56465114 0.70285594 -3.3198258 4.3109233 -389.32436 0 1204000 -389.32437 -389.32437 -0.65474811 -0.34439565 0.3924533 -2.012302 -389.32437 0 1204100 -389.32437 -389.32437 0.83792912 1.2743405 1.1702781 0.069168741 -389.32437 0 1204200 -389.32437 -389.32437 0.0098305908 -0.23114233 0.29477157 -0.034137468 -389.32437 0 1204300 -389.32437 -389.32437 -0.0063330546 -0.010961585 0.015187367 -0.023224946 -389.32437 0 1204400 -389.32437 -389.32437 0.024048683 0.062667856 -0.0050085076 0.014486699 -389.32437 0 1204500 -389.32437 -389.32437 -0.0014965431 0.0037587669 0.0012306833 -0.0094790795 -389.32437 0 1204600 -389.32437 -389.32437 -9.5752418e-08 -4.8278674e-07 4.7829604e-07 -2.8276656e-07 -389.32437 0 1204655 -389.32437 -389.32437 8.5296258e-08 7.7593961e-08 7.4621679e-08 1.0367313e-07 -389.32437 0 Loop time of 0.791039 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323317392 -389.324365934 -389.324365934 Force two-norm initial, final = 0.391951 2.08659e-10 Force max component initial, final = 0.368391 1.25387e-10 Final line search alpha, max atom move = 1 1.25387e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64801 | 0.64801 | 0.64801 | 0.0 | 81.92 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 4.61 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 3.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.13 Other | | 0.08012 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 80 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 : 1204655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204655 -389.36083 -389.36083 -119.91437 54.456063 -51.305152 -362.89403 -389.36083 0 1204700 -389.3624 -389.3624 -13.621113 -6.129626 -91.633757 56.900043 -389.3624 0 1204800 -389.36247 -389.36247 -3.5020485 -3.7177246 -6.6874305 -0.10099028 -389.36247 0 1204900 -389.36247 -389.36247 -0.54937668 -1.335847 -0.82635864 0.5140756 -389.36247 0 1205000 -389.36247 -389.36247 0.78563987 0.88489929 0.94874963 0.52327067 -389.36247 0 1205100 -389.36247 -389.36247 -0.0046117474 0.0062946254 0.0089402699 -0.029070137 -389.36247 0 1205200 -389.36247 -389.36247 2.3758493e-05 0.00012298811 -8.9461958e-05 3.774933e-05 -389.36247 0 1205300 -389.36247 -389.36247 9.7454102e-06 9.5374152e-06 1.2587367e-05 7.1114488e-06 -389.36247 0 1205400 -389.36247 -389.36247 6.6492119e-07 3.0814259e-06 -1.2591842e-06 1.7252191e-07 -389.36247 0 1205500 -389.36247 -389.36247 -2.3444573e-08 -3.179339e-08 -1.739494e-08 -2.1145388e-08 -389.36247 0 1205524 -389.36247 -389.36247 -1.2060021e-08 -1.8931167e-08 2.2506207e-08 -3.9755103e-08 -389.36247 0 Loop time of 0.783942 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 = -389.360828959 -389.362474925 -389.362474925 Force two-norm initial, final = 0.471538 5.99979e-11 Force max component initial, final = 0.438814 4.80721e-11 Final line search alpha, max atom move = 1 4.80721e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64637 | 0.64637 | 0.64637 | 0.0 | 82.45 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 3.81 Comm | 0.025096 | 0.025096 | 0.025096 | 0.0 | 3.20 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.12 Other | | 0.08145 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1205524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205524 -389.40762 -389.40762 -153.26294 34.937924 -72.903047 -421.82369 -389.40762 0 1205600 -389.40994 -389.40994 2.1601976 29.366739 -6.3884144 -16.497732 -389.40994 0 1205700 -389.40998 -389.40998 0.046209778 -0.020128758 0.24526182 -0.086503728 -389.40998 0 1205800 -389.40998 -389.40998 0.19337328 0.24254986 0.09371795 0.24385202 -389.40998 0 1205900 -389.40998 -389.40998 -0.35074496 -0.64641017 -0.093854024 -0.31197069 -389.40998 0 1206000 -389.40998 -389.40998 -0.00026129795 -0.0034893299 0.013027245 -0.010321809 -389.40998 0 1206055 -389.40998 -389.40998 3.6999289e-05 6.0659177e-05 -8.5203131e-05 0.00013554182 -389.40998 0 Loop time of 0.491344 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407623735 -389.40998158 -389.40998158 Force two-norm initial, final = 0.548365 2.4721e-07 Force max component initial, final = 0.509952 1.63857e-07 Final line search alpha, max atom move = 1 1.63857e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39399 | 0.39399 | 0.39399 | 0.0 | 80.19 Neigh | 0.033096 | 0.033096 | 0.033096 | 0.0 | 6.74 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 3.22 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.04772 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206055 -389.46271 -389.46271 -172.75938 49.948014 -81.12665 -487.09949 -389.46271 0 1206100 -389.46557 -389.46557 6.6163319 72.200003 -48.22296 -4.1280478 -389.46557 0 1206200 -389.46576 -389.46576 0.79299975 0.61324192 0.38332298 1.3824344 -389.46576 0 1206300 -389.46576 -389.46576 -0.31743007 -0.63174576 0.14185357 -0.46239802 -389.46576 0 1206400 -389.46576 -389.46576 -0.068470005 -0.14387028 -0.32291218 0.26137245 -389.46576 0 1206500 -389.46576 -389.46576 0.021369537 0.026652642 0.016709825 0.020746145 -389.46576 0 1206550 -389.46576 -389.46576 -0.010712577 0.0013393016 -0.02008329 -0.013393742 -389.46576 0 Loop time of 0.460437 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462711995 -389.465762154 -389.465762154 Force two-norm initial, final = 0.630968 2.95518e-05 Force max component initial, final = 0.588693 2.4265e-05 Final line search alpha, max atom move = 1 2.4265e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36902 | 0.36902 | 0.36902 | 0.0 | 80.15 Neigh | 0.030649 | 0.030649 | 0.030649 | 0.0 | 6.66 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 3.24 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04515 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1206550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206550 -389.52326 -389.52326 -176.37412 90.801637 -74.234527 -545.68948 -389.52326 0 1206600 -389.52658 -389.52658 -21.586614 -22.281217 -1.9357802 -40.542846 -389.52658 0 1206700 -389.52676 -389.52676 -3.3095463 -3.8134435 -2.3049699 -3.8102256 -389.52676 0 1206800 -389.52677 -389.52677 -0.0023896587 0.72622131 0.58790059 -1.3212909 -389.52677 0 1206900 -389.52677 -389.52677 -0.53956532 -0.4506335 -1.0970236 -0.071038864 -389.52677 0 1207000 -389.52677 -389.52677 0.0044912254 -0.014028573 0.044358795 -0.016856546 -389.52677 0 1207100 -389.52677 -389.52677 0.017424444 0.038199814 0.0042261728 0.009847346 -389.52677 0 1207200 -389.52677 -389.52677 0.00036678379 0.00066766743 0.00048377576 -5.1091831e-05 -389.52677 0 1207300 -389.52677 -389.52677 7.1389535e-06 -3.8735472e-06 1.8708914e-05 6.5814939e-06 -389.52677 0 1207400 -389.52677 -389.52677 -5.6642531e-08 -8.5072638e-08 -4.0332203e-08 -4.4522751e-08 -389.52677 0 1207500 -389.52677 -389.52677 -1.261007e-08 -3.2878346e-08 9.1150685e-09 -1.4066931e-08 -389.52677 0 1207562 -389.52677 -389.52677 -2.1462942e-08 -2.2836144e-08 -3.5001381e-08 -6.5513007e-09 -389.52677 0 Loop time of 0.942889 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5232555 -389.526772523 -389.526772523 Force two-norm initial, final = 0.703906 5.27747e-11 Force max component initial, final = 0.65928 4.2274e-11 Final line search alpha, max atom move = 1 4.2274e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76496 | 0.76496 | 0.76496 | 0.0 | 81.13 Neigh | 0.052567 | 0.052567 | 0.052567 | 0.0 | 5.58 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 3.19 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.14 Other | | 0.09383 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 116 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 : 1207562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207562 -389.58435 -389.58435 -159.82353 130.5198 -58.981998 -551.0084 -389.58435 0 1207600 -389.5874 -389.5874 20.64431 73.286079 -120.40728 109.05413 -389.5874 0 1207700 -389.58762 -389.58762 -2.3361848 -1.6754968 -0.78630404 -4.5467535 -389.58762 0 1207800 -389.58764 -389.58764 0.12775308 0.020482996 0.02984975 0.33292649 -389.58764 0 1207900 -389.58764 -389.58764 0.13587014 0.082016231 0.23152924 0.094064961 -389.58764 0 1208000 -389.58764 -389.58764 -0.0054407741 -0.011174372 -0.0035993749 -0.0015485758 -389.58764 0 1208100 -389.58764 -389.58764 -0.00043021064 0.00078404441 -0.00045381664 -0.0016208597 -389.58764 0 1208200 -389.58764 -389.58764 -3.4085493e-07 -3.6476908e-07 -1.697628e-06 1.0398323e-06 -389.58764 0 1208300 -389.58764 -389.58764 6.0651594e-09 1.783488e-08 -8.5435684e-08 8.5796283e-08 -389.58764 0 1208327 -389.58764 -389.58764 -2.5981584e-09 8.2774329e-09 -9.2757435e-10 -1.5144334e-08 -389.58764 0 Loop time of 0.717027 on 1 procs for 765 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 = -389.584349097 -389.58763937 -389.58763937 Force two-norm initial, final = 0.713402 4.20773e-11 Force max component initial, final = 0.665463 1.82913e-11 Final line search alpha, max atom move = 1 1.82913e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56556 | 0.56556 | 0.56556 | 0.0 | 78.88 Neigh | 0.056689 | 0.056689 | 0.056689 | 0.0 | 7.91 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 3.33 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.13 Other | | 0.06978 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 126 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 : 1208327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208327 -389.63799 -389.63799 -113.08666 157.46474 -41.050292 -455.67443 -389.63799 0 1208400 -389.64 -389.64 -1.0936358 21.800296 -0.49606765 -24.585136 -389.64 0 1208500 -389.64009 -389.64009 -0.16589908 -0.53226241 -0.076436076 0.11100125 -389.64009 0 1208600 -389.6401 -389.6401 -0.65053061 -0.31526809 -0.30213225 -1.3341915 -389.6401 0 1208700 -389.6401 -389.6401 0.0028539877 -0.022599933 0.00075989296 0.030402003 -389.6401 0 1208800 -389.6401 -389.6401 0.00041308561 0.00046089266 0.00067164858 0.00010671558 -389.6401 0 1208900 -389.6401 -389.6401 2.7804348e-07 1.2570749e-06 -4.1709e-08 -3.8123551e-07 -389.6401 0 1209000 -389.6401 -389.6401 -5.5038448e-09 -1.5114037e-08 -2.0902721e-08 1.9505224e-08 -389.6401 0 1209068 -389.6401 -389.6401 -1.418677e-09 -1.9771445e-09 4.3753574e-10 -2.7164221e-09 -389.6401 0 Loop time of 0.713173 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.637989141 -389.640095885 -389.640095885 Force two-norm initial, final = 0.6037 5.96546e-12 Force max component initial, final = 0.550139 3.27985e-12 Final line search alpha, max atom move = 1 3.27985e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 77.93 Neigh | 0.063412 | 0.063412 | 0.063412 | 0.0 | 8.89 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 3.37 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06896 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 140 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 : 1209068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209068 -389.67372 -389.67372 -51.247233 152.66563 -26.774721 -279.63261 -389.67372 0 1209100 -389.67434 -389.67434 -6.0762116 -4.9313126 -6.8821368 -6.4151852 -389.67434 0 1209200 -389.67442 -389.67442 0.19210733 1.4312054 -0.55823027 -0.29665311 -389.67442 0 1209300 -389.67442 -389.67442 0.039300632 -0.35907491 0.73911336 -0.26213655 -389.67442 0 1209400 -389.67442 -389.67442 0.095013069 -0.14926854 0.23763355 0.19667419 -389.67442 0 1209500 -389.67442 -389.67442 -0.028641411 -0.12431325 -0.27135777 0.30974679 -389.67442 0 1209600 -389.67442 -389.67442 -0.027141611 0.19865661 -0.096617503 -0.18346394 -389.67442 0 1209700 -389.67442 -389.67442 -0.010135183 -0.052931724 -0.038728095 0.061254271 -389.67442 0 1209800 -389.67442 -389.67442 -0.012132158 -0.052491947 0.035898425 -0.019802952 -389.67442 0 1209900 -389.67442 -389.67442 -3.8642654e-06 -1.1349049e-05 -6.9113513e-06 6.6676037e-06 -389.67442 0 1210000 -389.67442 -389.67442 7.8415547e-08 1.2412759e-07 1.5904471e-07 -4.7925655e-08 -389.67442 0 1210035 -389.67442 -389.67442 -9.3461196e-08 -1.0137763e-07 -7.7461515e-08 -1.0154444e-07 -389.67442 0 Loop time of 0.874326 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.673719728 -389.674419821 -389.674419821 Force two-norm initial, final = 0.395413 2.37504e-10 Force max component initial, final = 0.337521 1.22576e-10 Final line search alpha, max atom move = 1 1.22576e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73029 | 0.73029 | 0.73029 | 0.0 | 83.53 Neigh | 0.025602 | 0.025602 | 0.025602 | 0.0 | 2.93 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 3.11 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.13 Other | | 0.08989 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1210035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210035 -389.68241 -389.68241 6.2267051 105.48064 -19.7518 -67.04872 -389.68241 0 1210100 -389.68243 -389.68243 0.58235704 0.58732937 0.30883378 0.85090797 -389.68243 0 1210200 -389.68243 -389.68243 0.065237069 0.010414424 0.12364896 0.061647829 -389.68243 0 1210300 -389.68243 -389.68243 0.023909619 0.079943947 0.021806919 -0.03002201 -389.68243 0 1210383 -389.68243 -389.68243 -0.0060118359 -0.001257144 -0.0085791918 -0.008199172 -389.68243 0 Loop time of 0.312057 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.682405289 -389.682425395 -389.682425395 Force two-norm initial, final = 0.152964 1.6207e-05 Force max component initial, final = 0.127302 1.03542e-05 Final line search alpha, max atom move = 1 1.03542e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26216 | 0.26216 | 0.26216 | 0.0 | 84.01 Neigh | 0.0066545 | 0.0066545 | 0.0066545 | 0.0 | 2.13 Comm | 0.0097158 | 0.0097158 | 0.0097158 | 0.0 | 3.11 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.12 Other | | 0.03308 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1210383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210383 -389.65905 -389.65905 57.02652 25.684898 -17.13836 162.53302 -389.65905 0 1210400 -389.65955 -389.65955 6.641404 1.486687 4.4964446 13.94108 -389.65955 0 1210500 -389.65961 -389.65961 -1.2875668 -2.0761355 -0.6818676 -1.1046971 -389.65961 0 1210600 -389.65961 -389.65961 -0.046449438 -0.050585527 -0.022649196 -0.066113591 -389.65961 0 1210700 -389.65961 -389.65961 0.012495193 0.018311725 0.009339858 0.0098339974 -389.65961 0 1210800 -389.65961 -389.65961 1.29934e-06 -0.00011857726 0.00011355782 8.9174621e-06 -389.65961 0 1210900 -389.65961 -389.65961 2.662189e-08 1.2971789e-07 1.0898531e-07 -1.5883753e-07 -389.65961 0 1210991 -389.65961 -389.65961 -7.4311676e-09 -5.3485068e-09 -4.0013751e-09 -1.2943621e-08 -389.65961 0 Loop time of 0.543707 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.65905374 -389.65961335 -389.65961335 Force two-norm initial, final = 0.223675 1.83487e-11 Force max component initial, final = 0.196156 1.56211e-11 Final line search alpha, max atom move = 1 1.56211e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44842 | 0.44842 | 0.44842 | 0.0 | 82.47 Neigh | 0.020574 | 0.020574 | 0.020574 | 0.0 | 3.78 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 3.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.14 Other | | 0.05625 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1210991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210991 -389.60445 -389.60445 113.82938 -53.405521 -10.393269 405.28692 -389.60445 0 1211000 -389.6063 -389.6063 -78.441947 -26.190172 -88.3045 -120.83117 -389.6063 0 1211100 -389.6067 -389.6067 -32.888182 -26.589266 -21.561838 -50.513443 -389.6067 0 1211200 -389.60672 -389.60672 0.011800814 -0.17785606 -0.49103793 0.70429644 -389.60672 0 1211300 -389.60672 -389.60672 -0.042478506 0.03231334 -0.17947904 0.019730183 -389.60672 0 1211400 -389.60672 -389.60672 0.0093673934 0.031062858 -0.0061808759 0.0032201977 -389.60672 0 1211500 -389.60672 -389.60672 4.2437466e-05 -0.00019252519 0.00036460282 -4.4765226e-05 -389.60672 0 1211600 -389.60672 -389.60672 1.4155907e-07 8.8310835e-07 5.5929428e-07 -1.0177254e-06 -389.60672 0 1211658 -389.60672 -389.60672 6.643634e-09 4.4794856e-08 -5.7474434e-08 3.261048e-08 -389.60672 0 Loop time of 0.601476 on 1 procs for 667 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 = -389.604454079 -389.60672475 -389.60672475 Force two-norm initial, final = 0.530717 1.86993e-10 Force max component initial, final = 0.489175 6.93826e-11 Final line search alpha, max atom move = 1 6.93826e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48758 | 0.48758 | 0.48758 | 0.0 | 81.06 Neigh | 0.035018 | 0.035018 | 0.035018 | 0.0 | 5.82 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 3.21 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.05862 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1211658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211658 -389.52601 -389.52601 192.87684 -85.910388 10.665118 653.8758 -389.52601 0 1211700 -389.53047 -389.53047 -9.4152835 13.554042 -2.3255703 -39.474322 -389.53047 0 1211800 -389.53075 -389.53075 -5.261475 -4.0722133 -17.500209 5.7879967 -389.53075 0 1211900 -389.53076 -389.53076 -0.93017843 -0.51411549 -1.3853639 -0.89105593 -389.53076 0 1212000 -389.53076 -389.53076 0.032933829 0.34138811 0.29100106 -0.53358768 -389.53076 0 1212100 -389.53076 -389.53076 -0.0011909851 -0.0025075178 0.0092117108 -0.010277148 -389.53076 0 1212200 -389.53076 -389.53076 -0.0012274319 0.0044856304 -0.00083524082 -0.0073326852 -389.53076 0 1212300 -389.53076 -389.53076 0.0023707598 0.0030339769 0.0039342262 0.00014407635 -389.53076 0 1212400 -389.53076 -389.53076 0.00054137769 0.00038058251 0.00035250526 0.00089104532 -389.53076 0 1212500 -389.53076 -389.53076 4.2154943e-07 -1.8060658e-07 2.4445138e-06 -9.9925895e-07 -389.53076 0 1212600 -389.53076 -389.53076 -5.0528024e-08 -5.5103104e-08 -4.6608306e-08 -4.9872662e-08 -389.53076 0 1212700 -389.53076 -389.53076 5.6348708e-09 4.0380652e-09 1.2394371e-08 4.7217612e-10 -389.53076 0 1212715 -389.53076 -389.53076 1.1892493e-09 1.1327647e-09 1.2514042e-09 1.183579e-09 -389.53076 0 Loop time of 0.978041 on 1 procs for 1057 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526005485 -389.530763476 -389.530763476 Force two-norm initial, final = 0.841833 4.28642e-12 Force max component initial, final = 0.789371 1.51116e-12 Final line search alpha, max atom move = 1 1.51116e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78939 | 0.78939 | 0.78939 | 0.0 | 80.71 Neigh | 0.058306 | 0.058306 | 0.058306 | 0.0 | 5.96 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 3.25 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.13 Other | | 0.0971 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212715 -389.43649 -389.43649 272.37619 -68.208346 34.8786 850.45831 -389.43649 0 1212800 -389.4434 -389.4434 -19.472917 -26.22256 -2.6404868 -29.555705 -389.4434 0 1212900 -389.44355 -389.44355 -3.4865883 -3.6946171 -4.4666605 -2.2984874 -389.44355 0 1213000 -389.44356 -389.44356 0.38704051 -0.38886235 1.3968918 0.15309209 -389.44356 0 1213100 -389.44356 -389.44356 -0.19030232 -0.27154952 -0.15946445 -0.13989298 -389.44356 0 1213200 -389.44356 -389.44356 -0.006611294 0.0043312144 -0.0091925682 -0.014972528 -389.44356 0 1213247 -389.44356 -389.44356 -0.00092405837 0.0016734056 -0.011993389 0.0075478087 -389.44356 0 Loop time of 0.532995 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436489021 -389.443558245 -389.443558245 Force two-norm initial, final = 1.08008 1.7336e-05 Force max component initial, final = 1.02703 1.44896e-05 Final line search alpha, max atom move = 1 1.44896e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4091 | 0.4091 | 0.4091 | 0.0 | 76.76 Neigh | 0.053448 | 0.053448 | 0.053448 | 0.0 | 10.03 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.46 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.13 Other | | 0.05123 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 126 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 : 1213247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213247 -389.34913 -389.34913 313.13558 -34.811485 44.881831 929.33641 -389.34913 0 1213300 -389.35678 -389.35678 -0.54289958 -11.52611 4.1348443 5.7625669 -389.35678 0 1213400 -389.35706 -389.35706 -5.2913831 -9.2336714 -2.7196419 -3.920836 -389.35706 0 1213500 -389.35707 -389.35707 -1.4791952 -1.4072871 -1.7527599 -1.2775385 -389.35707 0 1213600 -389.35707 -389.35707 2.1008958 2.4500828 4.8289631 -0.97635844 -389.35707 0 1213700 -389.35707 -389.35707 -0.013838137 0.01067355 0.029393812 -0.081581772 -389.35707 0 1213800 -389.35707 -389.35707 -0.024500962 0.005062033 -0.031068281 -0.047496638 -389.35707 0 1213900 -389.35707 -389.35707 -0.0024595847 0.0008040272 0.00077665622 -0.0089594376 -389.35707 0 1214000 -389.35707 -389.35707 -1.7480353e-06 8.3990944e-05 -4.0016274e-05 -4.9218776e-05 -389.35707 0 1214100 -389.35707 -389.35707 1.5112518e-09 -2.3226371e-08 1.3153746e-07 -1.0377733e-07 -389.35707 0 1214188 -389.35707 -389.35707 1.0466808e-08 7.9988731e-09 1.3149672e-08 1.0251879e-08 -389.35707 0 Loop time of 0.840413 on 1 procs for 941 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 = -389.349132573 -389.357074067 -389.357074067 Force two-norm initial, final = 1.17279 2.3062e-11 Force max component initial, final = 1.12281 1.58955e-11 Final line search alpha, max atom move = 1 1.58955e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 81.35 Neigh | 0.046858 | 0.046858 | 0.046858 | 0.0 | 5.58 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 3.19 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.13 Other | | 0.08185 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1214188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214188 -389.38699 -389.38699 -163.44857 -56.661741 5.5036998 -439.18767 -389.38699 0 1214200 -389.38815 -389.38815 21.488888 39.784415 33.346053 -8.6638035 -389.38815 0 1214300 -389.38863 -389.38863 2.8606882 2.6972391 2.5847148 3.3001107 -389.38863 0 1214400 -389.38865 -389.38865 0.121417 0.23708946 -0.0071123894 0.13427395 -389.38865 0 1214500 -389.38865 -389.38865 0.036548584 0.07566633 -0.17336043 0.20733985 -389.38865 0 1214600 -389.38865 -389.38865 0.0036524984 0.0052964029 0.0021427604 0.0035183318 -389.38865 0 1214700 -389.38865 -389.38865 1.5914939e-07 2.8286302e-06 -2.412544e-06 6.1361969e-08 -389.38865 0 1214757 -389.38865 -389.38865 2.7664835e-09 9.9260737e-09 -2.0872009e-09 4.6057771e-10 -389.38865 0 Loop time of 0.571476 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386985975 -389.388648378 -389.388648378 Force two-norm initial, final = 0.551178 1.80931e-11 Force max component initial, final = 0.530917 1.19959e-11 Final line search alpha, max atom move = 1 1.19959e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43255 | 0.43255 | 0.43255 | 0.0 | 75.69 Neigh | 0.064708 | 0.064708 | 0.064708 | 0.0 | 11.32 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 3.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.12 Other | | 0.05341 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 142 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 : 1214757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214757 -389.30243 -389.30243 287.68924 -52.190878 35.430925 879.82766 -389.30243 0 1214800 -389.30885 -389.30885 22.786807 3.7969272 26.364361 38.199133 -389.30885 0 1214900 -389.30933 -389.30933 -0.90970867 2.284844 -3.5465817 -1.4673883 -389.30933 0 1215000 -389.30933 -389.30933 0.69534572 1.1997119 2.2177072 -1.3313819 -389.30933 0 1215100 -389.30933 -389.30933 -0.55702356 -0.23034496 -1.3068711 -0.13385461 -389.30933 0 1215200 -389.30933 -389.30933 -0.093743287 -0.09022647 -0.096635213 -0.094368178 -389.30933 0 1215300 -389.30933 -389.30933 0.0029557858 0.0029483315 0.0033202338 0.0025987922 -389.30933 0 1215400 -389.30933 -389.30933 1.8693373e-06 1.2491199e-05 1.7172578e-05 -2.4055765e-05 -389.30933 0 1215500 -389.30933 -389.30933 1.2132222e-06 5.1073819e-07 1.6009162e-06 1.5280121e-06 -389.30933 0 1215573 -389.30933 -389.30933 1.0910376e-08 6.8981981e-08 -6.8947332e-09 -2.9356121e-08 -389.30933 0 Loop time of 0.753189 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302428536 -389.309333994 -389.309333994 Force two-norm initial, final = 1.10878 9.29137e-11 Force max component initial, final = 1.06328 8.34131e-11 Final line search alpha, max atom move = 1 8.34131e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60677 | 0.60677 | 0.60677 | 0.0 | 80.56 Neigh | 0.046107 | 0.046107 | 0.046107 | 0.0 | 6.12 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 3.26 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.13 Other | | 0.07464 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1215573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215573 -389.23628 -389.23628 251.50589 -54.248843 18.834903 789.93162 -389.23628 0 1215600 -389.241 -389.241 -6.4853311 -28.598503 -18.592893 27.735403 -389.241 0 1215700 -389.24177 -389.24177 -1.8190343 -2.9045578 -1.5513916 -1.0011534 -389.24177 0 1215800 -389.24179 -389.24179 -0.21908229 -0.57027177 0.23195597 -0.31893108 -389.24179 0 1215900 -389.24179 -389.24179 -0.10887352 0.77488356 0.53998001 -1.6414841 -389.24179 0 1216000 -389.24179 -389.24179 0.074383915 0.10454255 0.068912085 0.049697109 -389.24179 0 1216017 -389.24179 -389.24179 0.0042474301 0.0063533599 0.0044069401 0.0019819903 -389.24179 0 Loop time of 0.43152 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236279601 -389.241790593 -389.241790593 Force two-norm initial, final = 0.99512 2.34667e-05 Force max component initial, final = 0.955139 7.68594e-06 Final line search alpha, max atom move = 1 7.68594e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33798 | 0.33798 | 0.33798 | 0.0 | 78.32 Neigh | 0.036268 | 0.036268 | 0.036268 | 0.0 | 8.40 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.35 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.13 Other | | 0.04212 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1216017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216017 -389.18244 -389.18244 177.91148 -101.14471 -10.893839 645.773 -389.18244 0 1216100 -389.18611 -389.18611 -16.665439 -12.797207 31.535396 -68.734507 -389.18611 0 1216200 -389.18613 -389.18613 -1.6614856 -4.6538624 1.5478485 -1.8784429 -389.18613 0 1216300 -389.18613 -389.18613 -0.17742904 -0.74310889 0.7324537 -0.52163192 -389.18613 0 1216400 -389.18613 -389.18613 -0.037053018 -0.034679983 -0.045509928 -0.030969141 -389.18613 0 1216500 -389.18613 -389.18613 0.00087451332 -0.00077758072 0.00099352274 0.0024075979 -389.18613 0 1216546 -389.18613 -389.18613 -0.0067971588 -0.00095914621 -0.0058642199 -0.01356811 -389.18613 0 Loop time of 0.506939 on 1 procs for 529 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182442497 -389.186134252 -389.186134252 Force two-norm initial, final = 0.821544 1.80922e-05 Force max component initial, final = 0.781193 1.64126e-05 Final line search alpha, max atom move = 1 1.64126e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4012 | 0.4012 | 0.4012 | 0.0 | 79.14 Neigh | 0.03755 | 0.03755 | 0.03755 | 0.0 | 7.41 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 3.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.05036 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1216546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216546 -389.13862 -389.13862 116.68195 -116.15325 -32.876227 499.07533 -389.13862 0 1216600 -389.14081 -389.14081 -3.9745394 -0.50610729 -13.795616 2.3781056 -389.14081 0 1216700 -389.14089 -389.14089 0.25710238 2.9600727 -1.0086958 -1.1800697 -389.14089 0 1216800 -389.1409 -389.1409 -0.099792121 -0.63219864 0.55936365 -0.22654137 -389.1409 0 1216900 -389.1409 -389.1409 1.0801115e-05 -7.1950201e-06 0.00013027533 -9.0676962e-05 -389.1409 0 1217000 -389.1409 -389.1409 1.2859871e-05 -2.3140675e-08 8.2940834e-06 3.0308669e-05 -389.1409 0 1217071 -389.1409 -389.1409 -2.052532e-07 -2.7673815e-07 -2.3388155e-07 -1.0513989e-07 -389.1409 0 Loop time of 0.505143 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 = -389.138621897 -389.140895511 -389.140895511 Force two-norm initial, final = 0.646011 4.63392e-10 Force max component initial, final = 0.603938 3.34981e-10 Final line search alpha, max atom move = 1 3.34981e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 79.64 Neigh | 0.034818 | 0.034818 | 0.034818 | 0.0 | 6.89 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 3.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.0503 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1217071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217071 -389.10506 -389.10506 100.10201 -43.939714 -35.349494 379.59524 -389.10506 0 1217100 -389.10636 -389.10636 -20.903803 42.653964 -82.732345 -22.633027 -389.10636 0 1217200 -389.10645 -389.10645 -0.85726265 -0.66812893 -1.5357998 -0.36785923 -389.10645 0 1217300 -389.10645 -389.10645 0.45489301 0.95172488 1.2588868 -0.84593267 -389.10645 0 1217400 -389.10645 -389.10645 0.55652158 0.7438381 0.49698137 0.42874527 -389.10645 0 1217500 -389.10645 -389.10645 -0.011581545 -0.012289474 -0.013422844 -0.0090323173 -389.10645 0 1217600 -389.10645 -389.10645 -0.010434354 -0.0075410493 -0.00067046245 -0.02309155 -389.10645 0 1217700 -389.10645 -389.10645 -0.00024362569 4.5735123e-05 -0.00014145222 -0.00063515998 -389.10645 0 1217800 -389.10645 -389.10645 4.325506e-08 -6.7213688e-07 -7.74167e-07 1.5760691e-06 -389.10645 0 1217900 -389.10645 -389.10645 -1.7291756e-09 -7.2575721e-10 -4.7279816e-10 -3.9889715e-09 -389.10645 0 1217901 -389.10645 -389.10645 1.6795984e-09 -4.5703387e-09 6.0399234e-09 3.5692105e-09 -389.10645 0 Loop time of 0.761149 on 1 procs for 830 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 = -389.105056534 -389.106452641 -389.106452641 Force two-norm initial, final = 0.485206 1.13685e-11 Force max component initial, final = 0.459464 7.31235e-12 Final line search alpha, max atom move = 1 7.31235e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62091 | 0.62091 | 0.62091 | 0.0 | 81.58 Neigh | 0.037051 | 0.037051 | 0.037051 | 0.0 | 4.87 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 3.22 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.13 Other | | 0.07752 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1217901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217901 -389.08361 -389.08361 101.27364 59.760283 -28.716926 272.77755 -389.08361 0 1218000 -389.08439 -389.08439 3.1614502 -1.0080368 9.34678 1.1456074 -389.08439 0 1218100 -389.0844 -389.0844 -0.83859871 0.031018902 -1.4623218 -1.0844932 -389.0844 0 1218200 -389.0844 -389.0844 0.36969864 0.55482367 -0.027819003 0.58209126 -389.0844 0 1218300 -389.0844 -389.0844 -0.044775149 0.0054858011 -0.036483695 -0.10332755 -389.0844 0 1218400 -389.0844 -389.0844 -3.6791511e-05 -0.00022331112 6.9634025e-05 4.3302559e-05 -389.0844 0 1218426 -389.0844 -389.0844 -3.9783179e-06 2.3971129e-07 -3.7968298e-06 -8.3778352e-06 -389.0844 0 Loop time of 0.475386 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083610189 -389.084396907 -389.084396907 Force two-norm initial, final = 0.356027 1.36887e-08 Force max component initial, final = 0.330236 1.01428e-08 Final line search alpha, max atom move = 1 1.01428e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38699 | 0.38699 | 0.38699 | 0.0 | 81.40 Neigh | 0.024844 | 0.024844 | 0.024844 | 0.0 | 5.23 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 3.21 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.13 Other | | 0.04758 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1218426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218426 -389.07378 -389.07378 75.68216 95.953221 -24.147018 155.24028 -389.07378 0 1218500 -389.07408 -389.07408 -0.74061387 0.18869571 -1.6228135 -0.78772384 -389.07408 0 1218600 -389.07408 -389.07408 -0.61365298 -0.43348593 -0.64629952 -0.76117349 -389.07408 0 1218700 -389.07408 -389.07408 -0.67642831 -1.1941212 -0.43444967 -0.40071404 -389.07408 0 1218800 -389.07408 -389.07408 -0.82734019 -0.37003063 -0.50500427 -1.6069857 -389.07408 0 1218900 -389.07408 -389.07408 -0.059304303 -0.13960336 -0.0023177363 -0.035991811 -389.07408 0 1219000 -389.07408 -389.07408 -0.0037496745 -0.002887463 -0.0033742682 -0.0049872921 -389.07408 0 1219100 -389.07408 -389.07408 -0.00020954146 8.192219e-05 -0.0004512709 -0.00025927568 -389.07408 0 1219149 -389.07408 -389.07408 -5.6775685e-06 -5.6623252e-06 -5.6904139e-06 -5.6799664e-06 -389.07408 0 Loop time of 0.644668 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073784587 -389.074079724 -389.074079724 Force two-norm initial, final = 0.232393 2.26509e-08 Force max component initial, final = 0.187973 6.89131e-09 Final line search alpha, max atom move = 1 6.89131e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 84.72 Neigh | 0.0099089 | 0.0099089 | 0.0099089 | 0.0 | 1.54 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.06 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.13 Other | | 0.06786 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1219149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219149 -389.07188 -389.07188 15.520614 39.568325 -20.902436 27.895953 -389.07188 0 1219200 -389.07191 -389.07191 0.57920464 0.14928894 0.89113689 0.69718808 -389.07191 0 1219300 -389.07191 -389.07191 0.035436183 -0.028683754 0.42438552 -0.28939322 -389.07191 0 1219400 -389.07191 -389.07191 -0.02712674 0.12964082 -0.2379693 0.026948255 -389.07191 0 1219500 -389.07191 -389.07191 -0.011293439 -0.014213087 -0.016017275 -0.0036499552 -389.07191 0 1219600 -389.07191 -389.07191 -0.00062271071 -0.000523672 -0.00073528311 -0.00060917701 -389.07191 0 1219700 -389.07191 -389.07191 -4.411059e-05 -1.9212494e-05 -7.2224192e-05 -4.0895085e-05 -389.07191 0 1219800 -389.07191 -389.07191 1.0024155e-08 -5.497226e-09 4.1901614e-08 -6.3319217e-09 -389.07191 0 1219859 -389.07191 -389.07191 -5.3204247e-08 -6.3372178e-08 -8.5624958e-08 -1.0615604e-08 -389.07191 0 Loop time of 0.608323 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071884164 -389.071905921 -389.071905921 Force two-norm initial, final = 0.0667447 1.34941e-10 Force max component initial, final = 0.0479172 1.03696e-10 Final line search alpha, max atom move = 1 1.03696e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5222 | 0.5222 | 0.5222 | 0.0 | 85.84 Neigh | 0.0033514 | 0.0033514 | 0.0033514 | 0.0 | 0.55 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 3.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.14 Other | | 0.06338 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1219859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219859 -389.07582 -389.07582 -47.086313 -34.170472 -15.290784 -91.797684 -389.07582 0 1219900 -389.07588 -389.07588 -2.404485 0.56114403 2.8851976 -10.659797 -389.07588 0 1220000 -389.07589 -389.07589 0.088902151 0.74724075 1.1017055 -1.5822397 -389.07589 0 1220100 -389.07589 -389.07589 -1.0696067 -0.72316917 -0.63198879 -1.8536622 -389.07589 0 1220200 -389.07589 -389.07589 0.016189569 -0.1178902 0.26206228 -0.095603366 -389.07589 0 1220300 -389.07589 -389.07589 -0.14095827 -0.17542019 -0.053911329 -0.19354329 -389.07589 0 1220387 -389.07589 -389.07589 0.025542088 0.029018136 0.035434822 0.012173305 -389.07589 0 Loop time of 0.465097 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075822402 -389.075889399 -389.075889399 Force two-norm initial, final = 0.122959 5.92735e-05 Force max component initial, final = 0.11117 4.29096e-05 Final line search alpha, max atom move = 1 4.29096e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38992 | 0.38992 | 0.38992 | 0.0 | 83.84 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 2.57 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.11 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04805 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1220387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220387 -389.08828 -389.08828 -98.631679 -81.493838 -9.4742376 -204.92696 -389.08828 0 1220400 -389.0886 -389.0886 7.5338621 43.194292 -34.519112 13.926406 -389.0886 0 1220500 -389.0887 -389.0887 0.38029084 0.5320513 2.6113731 -2.0025519 -389.0887 0 1220600 -389.08871 -389.08871 0.18460668 0.30945934 0.064031026 0.18032969 -389.08871 0 1220700 -389.08871 -389.08871 -0.10707654 -0.20690824 -0.32036748 0.20604609 -389.08871 0 1220791 -389.08871 -389.08871 -0.0048213969 0.074431687 0.057776129 -0.14667201 -389.08871 0 Loop time of 0.383798 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.088283714 -389.088705937 -389.088705937 Force two-norm initial, final = 0.276339 0.000212106 Force max component initial, final = 0.248155 0.000177604 Final line search alpha, max atom move = 1 0.000177604 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31553 | 0.31553 | 0.31553 | 0.0 | 82.21 Neigh | 0.016277 | 0.016277 | 0.016277 | 0.0 | 4.24 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 3.15 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.12 Other | | 0.03935 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1220791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220791 -389.11321 -389.11321 -109.00227 -37.674485 0.26895507 -289.60128 -389.11321 0 1220800 -389.11387 -389.11387 152.32449 207.04905 131.2243 118.70011 -389.11387 0 1220900 -389.11412 -389.11412 0.41174428 3.6146057 3.2880316 -5.6674044 -389.11412 0 1221000 -389.11412 -389.11412 -0.44434649 -0.088321184 -0.46491573 -0.77980256 -389.11412 0 1221100 -389.11412 -389.11412 -0.1834049 -0.041590178 -0.54494291 0.036318377 -389.11412 0 1221200 -389.11412 -389.11412 0.044932532 -0.26990721 0.41437732 -0.0096725162 -389.11412 0 1221251 -389.11412 -389.11412 -0.081251508 -0.10506544 -0.070868234 -0.067820847 -389.11412 0 Loop time of 0.447254 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113207905 -389.114124985 -389.114124985 Force two-norm initial, final = 0.369009 0.000177937 Force max component initial, final = 0.350631 0.000127184 Final line search alpha, max atom move = 1 0.000127184 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35376 | 0.35376 | 0.35376 | 0.0 | 79.10 Neigh | 0.033907 | 0.033907 | 0.033907 | 0.0 | 7.58 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 3.33 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.13 Other | | 0.044 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1221251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221251 -389.15085 -389.15085 -80.001916 74.557042 14.424521 -328.98731 -389.15085 0 1221300 -389.15212 -389.15212 5.7930983 -0.67440139 1.5855372 16.468159 -389.15212 0 1221400 -389.15218 -389.15218 0.21380453 1.0338639 0.21182872 -0.60427901 -389.15218 0 1221500 -389.15218 -389.15218 -0.62636032 -1.5526676 -0.46177535 0.13536195 -389.15218 0 1221600 -389.15218 -389.15218 0.53085504 0.45289843 0.64341409 0.4962526 -389.15218 0 1221700 -389.15218 -389.15218 0.0022810438 0.021635805 0.0089613381 -0.023754012 -389.15218 0 1221800 -389.15218 -389.15218 1.9656101e-05 0.00026953779 0.00014563783 -0.00035620731 -389.15218 0 1221875 -389.15218 -389.15218 -7.8314257e-06 -9.1170926e-06 -5.5752419e-06 -8.8019425e-06 -389.15218 0 Loop time of 0.555513 on 1 procs for 624 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 = -389.150848509 -389.152181152 -389.152181152 Force two-norm initial, final = 0.429404 1.76719e-08 Force max component initial, final = 0.398233 1.10336e-08 Final line search alpha, max atom move = 1 1.10336e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45103 | 0.45103 | 0.45103 | 0.0 | 81.19 Neigh | 0.031484 | 0.031484 | 0.031484 | 0.0 | 5.67 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 3.24 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.05424 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1221875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221875 -389.19835 -389.19835 -59.22541 158.05723 21.626627 -357.36009 -389.19835 0 1221900 -389.19989 -389.19989 9.5085484 24.638523 51.320368 -47.433246 -389.19989 0 1222000 -389.20014 -389.20014 -7.4469286 -21.205231 3.3195223 -4.455077 -389.20014 0 1222100 -389.20014 -389.20014 -0.073659949 -0.2413285 0.092570403 -0.072221746 -389.20014 0 1222200 -389.20014 -389.20014 -0.035451891 -0.04381276 -0.064218781 0.0016758685 -389.20014 0 1222284 -389.20014 -389.20014 0.003987965 0.0042721091 0.0039990987 0.0036926872 -389.20014 0 Loop time of 0.414212 on 1 procs for 409 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198350093 -389.200139794 -389.200139794 Force two-norm initial, final = 0.498796 8.39188e-06 Force max component initial, final = 0.432493 5.16891e-06 Final line search alpha, max atom move = 1 5.16891e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31478 | 0.31478 | 0.31478 | 0.0 | 75.99 Neigh | 0.045665 | 0.045665 | 0.045665 | 0.0 | 11.02 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 3.44 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03891 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1222284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222284 -389.25372 -389.25372 -88.726987 146.30648 9.4105179 -421.89796 -389.25372 0 1222300 -389.25579 -389.25579 50.233214 -34.668229 156.31027 29.057601 -389.25579 0 1222400 -389.25629 -389.25629 0.50017753 3.8042059 -1.1710472 -1.1326261 -389.25629 0 1222500 -389.25631 -389.25631 0.14467688 0.7744823 -0.72642228 0.38597061 -389.25631 0 1222600 -389.25631 -389.25631 -0.50696739 -1.6079663 1.2664078 -1.1793437 -389.25631 0 1222700 -389.25631 -389.25631 -0.02542763 -0.07960333 -0.013146363 0.016466803 -389.25631 0 1222800 -389.25631 -389.25631 -0.018514787 -0.024230725 -0.014856734 -0.016456903 -389.25631 0 1222869 -389.25631 -389.25631 -0.0057862002 -0.028890828 0.025302237 -0.013770009 -389.25631 0 Loop time of 0.556212 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253724849 -389.256311072 -389.256311072 Force two-norm initial, final = 0.57194 4.99754e-05 Force max component initial, final = 0.510505 3.49473e-05 Final line search alpha, max atom move = 1 3.49473e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4448 | 0.4448 | 0.4448 | 0.0 | 79.97 Neigh | 0.038648 | 0.038648 | 0.038648 | 0.0 | 6.95 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 3.24 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.13 Other | | 0.05383 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1222869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222869 -389.31736 -389.31736 -161.06617 77.425743 -16.087125 -544.53713 -389.31736 0 1222900 -389.32089 -389.32089 -191.9234 -251.90809 -180.94802 -142.9141 -389.32089 0 1223000 -389.32128 -389.32128 -27.638846 -29.292923 27.371555 -80.99517 -389.32128 0 1223100 -389.32129 -389.32129 0.86657154 -1.5069711 0.61052255 3.4961632 -389.32129 0 1223200 -389.32129 -389.32129 -0.32632882 1.0970875 -0.47237466 -1.6036993 -389.32129 0 1223300 -389.32129 -389.32129 -0.49090111 -1.577648 0.0099921269 0.094952585 -389.32129 0 1223400 -389.32129 -389.32129 -0.19365101 0.080261174 -0.21523873 -0.44597548 -389.32129 0 1223500 -389.32129 -389.32129 -0.17441078 -0.25760759 -0.07114041 -0.19448435 -389.32129 0 1223600 -389.32129 -389.32129 -0.0080839804 -0.083105497 -0.008830008 0.067683564 -389.32129 0 1223700 -389.32129 -389.32129 0.00050678406 0.00041505083 0.000637757 0.00046754435 -389.32129 0 1223800 -389.32129 -389.32129 6.1443389e-07 -5.1854372e-06 3.9485361e-06 3.0802028e-06 -389.32129 0 1223900 -389.32129 -389.32129 5.4546951e-07 3.9887968e-07 2.4728464e-07 9.9024419e-07 -389.32129 0 1223993 -389.32129 -389.32129 2.0088818e-08 3.9333364e-08 -1.073877e-08 3.1671861e-08 -389.32129 0 Loop time of 1.05285 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317357568 -389.321294768 -389.321294768 Force two-norm initial, final = 0.70168 6.66093e-11 Force max component initial, final = 0.658742 4.75631e-11 Final line search alpha, max atom move = 1 4.75631e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85265 | 0.85265 | 0.85265 | 0.0 | 80.98 Neigh | 0.060729 | 0.060729 | 0.060729 | 0.0 | 5.77 Comm | 0.034171 | 0.034171 | 0.034171 | 0.0 | 3.25 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.12 Other | | 0.1038 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1223993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223993 -389.39028 -389.39028 -238.31516 27.905222 -36.812103 -706.03858 -389.39028 0 1224000 -389.3938 -389.3938 39.678744 53.951155 -9.2585951 74.343674 -389.3938 0 1224100 -389.39596 -389.39596 25.91701 -37.675305 43.891311 71.535024 -389.39596 0 1224200 -389.39603 -389.39603 -1.375153 1.1947065 -1.838415 -3.4817504 -389.39603 0 1224300 -389.39603 -389.39603 -0.61972367 -0.57879401 -0.35197881 -0.92839818 -389.39603 0 1224400 -389.39603 -389.39603 0.050195432 0.073552387 -0.072489482 0.14952339 -389.39603 0 1224500 -389.39603 -389.39603 0.00026132249 0.00097986888 -0.0018119055 0.0016160041 -389.39603 0 1224600 -389.39603 -389.39603 -8.8559027e-07 1.2334558e-06 -1.2221216e-05 8.3309892e-06 -389.39603 0 1224700 -389.39603 -389.39603 2.3872523e-08 -2.2452849e-08 -4.5334659e-08 1.3940508e-07 -389.39603 0 1224711 -389.39603 -389.39603 -7.6653962e-08 -1.0427984e-07 -8.7516382e-08 -3.8165666e-08 -389.39603 0 Loop time of 0.683323 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 = -389.390280592 -389.396027715 -389.396027715 Force two-norm initial, final = 0.892192 1.71335e-10 Force max component initial, final = 0.853806 1.26037e-10 Final line search alpha, max atom move = 1 1.26037e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54499 | 0.54499 | 0.54499 | 0.0 | 79.76 Neigh | 0.049466 | 0.049466 | 0.049466 | 0.0 | 7.24 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 3.25 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06565 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 116 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 : 1224711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224711 -389.47194 -389.47194 -291.61613 10.304969 -47.80843 -837.34493 -389.47194 0 1224800 -389.47894 -389.47894 32.106519 -27.406486 92.864505 30.861539 -389.47894 0 1224900 -389.47908 -389.47908 -2.0651279 -5.0570158 -1.6396356 0.5012678 -389.47908 0 1225000 -389.47908 -389.47908 -0.35237087 -0.59100797 0.085678481 -0.55178311 -389.47908 0 1225100 -389.47908 -389.47908 -0.014893195 0.049551348 0.1451836 -0.23941453 -389.47908 0 1225200 -389.47908 -389.47908 -0.010640564 -0.055331606 0.030888638 -0.0074787229 -389.47908 0 1225300 -389.47908 -389.47908 -0.020553652 -0.028383323 -0.034697289 0.0014196544 -389.47908 0 1225400 -389.47908 -389.47908 -0.00401336 0.0043156794 -0.0062023025 -0.010153457 -389.47908 0 1225500 -389.47908 -389.47908 -5.9333094e-06 -3.4388037e-06 -7.9462969e-06 -6.4148277e-06 -389.47908 0 1225600 -389.47908 -389.47908 1.6179668e-07 2.2883402e-07 1.1908731e-07 1.3746871e-07 -389.47908 0 1225677 -389.47908 -389.47908 -9.3336272e-10 -2.5544973e-09 1.5536579e-09 -1.7992488e-09 -389.47908 0 Loop time of 0.905445 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 = -389.471943165 -389.479082684 -389.479082684 Force two-norm initial, final = 1.04978 6.58389e-12 Force max component initial, final = 1.01209 3.08566e-12 Final line search alpha, max atom move = 1 3.08566e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72713 | 0.72713 | 0.72713 | 0.0 | 80.31 Neigh | 0.060925 | 0.060925 | 0.060925 | 0.0 | 6.73 Comm | 0.029182 | 0.029182 | 0.029182 | 0.0 | 3.22 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.13 Other | | 0.0868 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 141 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 : 1225677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225677 -389.55685 -389.55685 -282.51222 20.239432 -38.756624 -829.01946 -389.55685 0 1225700 -389.56235 -389.56235 -108.48126 80.823927 -300.82191 -105.44579 -389.56235 0 1225800 -389.56333 -389.56333 2.5499692 3.1796265 -0.38860412 4.8588853 -389.56333 0 1225900 -389.56334 -389.56334 0.12005081 0.17899539 0.15626974 0.024887308 -389.56334 0 1226000 -389.56334 -389.56334 -0.09444128 -0.082261551 -0.16542446 -0.035637825 -389.56334 0 1226100 -389.56334 -389.56334 -0.050972069 0.050601315 0.0042778883 -0.20779541 -389.56334 0 1226200 -389.56334 -389.56334 -0.014626096 -0.01844004 -0.01100913 -0.014429118 -389.56334 0 1226300 -389.56334 -389.56334 -9.5588158e-05 -0.00025047084 6.0600856e-05 -9.6894494e-05 -389.56334 0 1226400 -389.56334 -389.56334 -1.5187194e-06 -1.6627157e-06 -1.5765857e-06 -1.3168569e-06 -389.56334 0 1226500 -389.56334 -389.56334 -4.2994319e-09 -2.8701408e-08 3.3348314e-08 -1.7545202e-08 -389.56334 0 1226521 -389.56334 -389.56334 -4.834911e-09 -5.8936869e-09 -8.1631437e-09 -4.4790255e-10 -389.56334 0 Loop time of 0.795451 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 = -389.556853617 -389.563340206 -389.563340206 Force two-norm initial, final = 1.03771 2.43059e-11 Force max component initial, final = 1.00146 9.85647e-12 Final line search alpha, max atom move = 1 9.85647e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65032 | 0.65032 | 0.65032 | 0.0 | 81.75 Neigh | 0.040438 | 0.040438 | 0.040438 | 0.0 | 5.08 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 3.13 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.13 Other | | 0.07854 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226521 -389.63184 -389.63184 -220.43784 28.773881 -10.033259 -680.05413 -389.63184 0 1226600 -389.63598 -389.63598 13.54515 8.4402701 0.85733275 31.337848 -389.63598 0 1226700 -389.63607 -389.63607 -2.3564293 1.3307676 -2.8147148 -5.5853407 -389.63607 0 1226800 -389.63607 -389.63607 0.40308189 0.92733581 0.12509395 0.15681592 -389.63607 0 1226900 -389.63607 -389.63607 0.34978172 0.17445656 0.60873713 0.26615147 -389.63607 0 1227000 -389.63607 -389.63607 -0.18893916 -0.18527654 -0.12284656 -0.25869437 -389.63607 0 1227100 -389.63607 -389.63607 0.00040946422 -0.001618504 0.0023378414 0.00050905529 -389.63607 0 1227200 -389.63607 -389.63607 -5.1913027e-05 0.001414894 -0.001939005 0.00036837196 -389.63607 0 1227300 -389.63607 -389.63607 -9.3618892e-08 -3.0680144e-06 -3.2941069e-06 6.0812646e-06 -389.63607 0 1227400 -389.63607 -389.63607 -8.6684091e-10 -6.0455033e-09 -3.0862574e-09 6.531238e-09 -389.63607 0 1227411 -389.63607 -389.63607 2.9987772e-09 4.6110402e-09 1.718114e-09 2.6671774e-09 -389.63607 0 Loop time of 0.836324 on 1 procs for 890 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 = -389.631842597 -389.636070765 -389.636070765 Force two-norm initial, final = 0.852511 1.03753e-11 Force max component initial, final = 0.821112 5.56503e-12 Final line search alpha, max atom move = 1 5.56503e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67911 | 0.67911 | 0.67911 | 0.0 | 81.20 Neigh | 0.047896 | 0.047896 | 0.047896 | 0.0 | 5.73 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 3.18 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.12 Other | | 0.0815 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227411 -389.68239 -389.68239 -147.87779 -0.87974291 19.776074 -462.52969 -389.68239 0 1227500 -389.68423 -389.68423 -2.9527956 -4.5627031 1.4942277 -5.7899114 -389.68423 0 1227600 -389.68426 -389.68426 -0.94486325 -1.0099749 -1.5521673 -0.27244754 -389.68426 0 1227700 -389.68426 -389.68426 -0.48981689 -0.618219 0.49071054 -1.3419422 -389.68426 0 1227800 -389.68426 -389.68426 0.8287232 1.1486589 1.3364343 0.0010763891 -389.68426 0 1227900 -389.68426 -389.68426 0.072048926 0.13512074 -0.083331071 0.16435711 -389.68426 0 1228000 -389.68426 -389.68426 0.060394592 -0.049096665 0.089175334 0.14110511 -389.68426 0 1228100 -389.68426 -389.68426 -0.096346578 -0.037896349 -0.28768347 0.036540082 -389.68426 0 1228200 -389.68426 -389.68426 0.0011609828 0.00025752314 0.0005922758 0.0026331496 -389.68426 0 1228300 -389.68426 -389.68426 0.0010759112 0.00096476705 0.0013190693 0.0009438972 -389.68426 0 1228400 -389.68426 -389.68426 1.730713e-07 1.6816082e-07 -4.0601393e-07 7.5706702e-07 -389.68426 0 1228429 -389.68426 -389.68426 -1.3719752e-07 -1.551517e-07 -2.1978745e-07 -3.6653426e-08 -389.68426 0 Loop time of 0.946239 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.682394772 -389.684259926 -389.684259926 Force two-norm initial, final = 0.579807 7.28072e-10 Force max component initial, final = 0.558279 2.65228e-10 Final line search alpha, max atom move = 1 2.65228e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.777 | 0.777 | 0.777 | 0.0 | 82.11 Neigh | 0.042215 | 0.042215 | 0.042215 | 0.0 | 4.46 Comm | 0.030084 | 0.030084 | 0.030084 | 0.0 | 3.18 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.13 Other | | 0.09549 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1228429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228429 -389.6992 -389.6992 -89.523122 -76.034762 32.777876 -225.31248 -389.6992 0 1228500 -389.69954 -389.69954 -6.0616344 -14.185328 2.2490554 -6.2486301 -389.69954 0 1228600 -389.69954 -389.69954 0.20650781 0.3273718 0.11389266 0.17825896 -389.69954 0 1228697 -389.69954 -389.69954 -0.011577166 0.031319988 -0.096527412 0.030475925 -389.69954 0 Loop time of 0.267219 on 1 procs for 268 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 = -389.699196083 -389.699541211 -389.699541211 Force two-norm initial, final = 0.296423 0.000133471 Force max component initial, final = 0.271899 0.000116469 Final line search alpha, max atom move = 1 0.000116469 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20696 | 0.20696 | 0.20696 | 0.0 | 77.45 Neigh | 0.026253 | 0.026253 | 0.026253 | 0.0 | 9.82 Comm | 0.0088015 | 0.0088015 | 0.0088015 | 0.0 | 3.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.12 Other | | 0.02486 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1228697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228697 -389.6803 -389.6803 -35.207295 -162.69322 33.269022 23.802314 -389.6803 0 1228700 -389.68032 -389.68032 8.8190314 70.396116 -70.594357 26.655335 -389.68032 0 1228800 -389.68038 -389.68038 0.074558708 -0.25316352 0.6811709 -0.20433125 -389.68038 0 1228900 -389.68038 -389.68038 0.0081436761 -0.012903116 0.0097087135 0.02762543 -389.68038 0 1229000 -389.68038 -389.68038 0.0032766329 0.0099314225 -0.012353055 0.012251531 -389.68038 0 1229100 -389.68038 -389.68038 -1.2198547e-05 -7.9722401e-05 2.8543284e-05 1.4583478e-05 -389.68038 0 1229200 -389.68038 -389.68038 -8.8316487e-07 8.9773829e-07 2.0603651e-07 -3.7532694e-06 -389.68038 0 1229300 -389.68038 -389.68038 9.1750849e-09 -3.3604374e-09 2.6732281e-08 4.1534105e-09 -389.68038 0 1229353 -389.68038 -389.68038 3.7950833e-09 7.1534614e-09 3.6785166e-09 5.5327184e-10 -389.68038 0 Loop time of 0.588682 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68029801 -389.680376101 -389.680376101 Force two-norm initial, final = 0.206186 1.07888e-11 Force max component initial, final = 0.19631 8.63222e-12 Final line search alpha, max atom move = 1 8.63222e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50686 | 0.50686 | 0.50686 | 0.0 | 86.10 Neigh | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.33 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 2.97 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.15 Other | | 0.06138 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229353 -389.63067 -389.63067 35.854601 -215.76429 37.713427 285.61466 -389.63067 0 1229400 -389.63171 -389.63171 18.740401 -16.399529 77.360276 -4.7395432 -389.63171 0 1229500 -389.63175 -389.63175 1.9236501 -4.8488285 2.8510832 7.7686957 -389.63175 0 1229600 -389.63175 -389.63175 -0.046308612 0.093938293 0.057231561 -0.29009569 -389.63175 0 1229700 -389.63175 -389.63175 0.009938238 0.072181453 0.061938492 -0.10430523 -389.63175 0 1229800 -389.63175 -389.63175 0.0033029337 0.0033997548 0.0028913389 0.0036177074 -389.63175 0 1229900 -389.63175 -389.63175 -2.7752057e-06 3.6003616e-06 -2.4910042e-06 -9.4349746e-06 -389.63175 0 1229913 -389.63175 -389.63175 -5.0826137e-07 -4.4381874e-07 -7.070172e-07 -3.7394817e-07 -389.63175 0 Loop time of 0.519231 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 = -389.63067223 -389.631748538 -389.631748538 Force two-norm initial, final = 0.454707 2.92983e-09 Force max component initial, final = 0.34462 8.53097e-10 Final line search alpha, max atom move = 1 8.53097e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4184 | 0.4184 | 0.4184 | 0.0 | 80.58 Neigh | 0.033067 | 0.033067 | 0.033067 | 0.0 | 6.37 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.13 Other | | 0.05044 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 77 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 : 1229913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229913 -389.56049 -389.56049 121.07987 -217.72102 49.185076 531.77554 -389.56049 0 1230000 -389.56333 -389.56333 4.4125136 10.675068 -0.47272548 3.0351982 -389.56333 0 1230100 -389.56335 -389.56335 -2.4370163 -1.9166579 -6.0849177 0.69052682 -389.56335 0 1230200 -389.56335 -389.56335 -0.62894289 -1.1061489 -0.079526835 -0.70115296 -389.56335 0 1230300 -389.56335 -389.56335 -0.084698306 -0.036777374 -0.11381921 -0.10349834 -389.56335 0 1230400 -389.56335 -389.56335 0.00056843932 -0.0010485821 0.001597461 0.0011564391 -389.56335 0 1230500 -389.56335 -389.56335 -8.1438613e-07 2.5110559e-05 -1.3420942e-05 -1.4132776e-05 -389.56335 0 1230600 -389.56335 -389.56335 -7.8923798e-07 -9.2857901e-07 -8.269526e-07 -6.1218232e-07 -389.56335 0 1230700 -389.56335 -389.56335 6.0170065e-08 1.1113154e-07 1.1231954e-07 -4.2940886e-08 -389.56335 0 1230756 -389.56335 -389.56335 -6.9495866e-09 -2.5228685e-09 -6.6034598e-09 -1.1722431e-08 -389.56335 0 Loop time of 0.784736 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560493346 -389.563351705 -389.563351705 Force two-norm initial, final = 0.727321 1.66592e-11 Force max component initial, final = 0.64169 1.41439e-11 Final line search alpha, max atom move = 1 1.41439e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63803 | 0.63803 | 0.63803 | 0.0 | 81.31 Neigh | 0.043244 | 0.043244 | 0.043244 | 0.0 | 5.51 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 3.18 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.12 Other | | 0.07739 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1230756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230756 -389.48236 -389.48236 202.25468 -171.97512 66.156727 712.58243 -389.48236 0 1230800 -389.4865 -389.4865 -16.393014 44.296488 -81.623839 -11.851692 -389.4865 0 1230900 -389.48689 -389.48689 0.10037843 1.4138931 10.377139 -11.489897 -389.48689 0 1231000 -389.48689 -389.48689 -0.13748056 1.7503767 -0.015929598 -2.1468888 -389.48689 0 1231100 -389.4869 -389.4869 0.87103977 0.29771058 1.336508 0.97890071 -389.4869 0 1231200 -389.4869 -389.4869 0.035833324 0.10526564 0.14898908 -0.14675474 -389.4869 0 1231300 -389.4869 -389.4869 -0.0014139335 -0.0047566406 -0.0034990473 0.0040138874 -389.4869 0 1231400 -389.4869 -389.4869 -0.001066142 -0.001082036 -0.00057082271 -0.0015455674 -389.4869 0 1231500 -389.4869 -389.4869 1.2509527e-05 3.3588062e-06 8.8848453e-06 2.5284929e-05 -389.4869 0 1231574 -389.4869 -389.4869 -5.5136486e-08 -1.0699344e-07 4.9758932e-08 -1.0817495e-07 -389.4869 0 Loop time of 0.787879 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 = -389.482362007 -389.486895906 -389.486895906 Force two-norm initial, final = 0.925043 1.02101e-09 Force max component initial, final = 0.860058 2.48847e-10 Final line search alpha, max atom move = 1 2.48847e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63895 | 0.63895 | 0.63895 | 0.0 | 81.10 Neigh | 0.044356 | 0.044356 | 0.044356 | 0.0 | 5.63 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.13 Other | | 0.07817 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1231574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231574 -389.4077 -389.4077 254.51878 -103.40097 79.741653 787.21567 -389.4077 0 1231600 -389.41222 -389.41222 -94.835226 -96.660913 -116.6102 -71.234569 -389.41222 0 1231700 -389.41295 -389.41295 4.399153 14.393199 -3.1012522 1.9055122 -389.41295 0 1231800 -389.41296 -389.41296 0.41125496 3.9230431 -0.98361843 -1.7056598 -389.41296 0 1231900 -389.41296 -389.41296 -0.68035148 0.16349922 -0.27984521 -1.9247084 -389.41296 0 1232000 -389.41296 -389.41296 -0.043631549 -0.10598788 -0.014397807 -0.010508962 -389.41296 0 1232100 -389.41296 -389.41296 0.00046363472 -0.0030415784 -0.00010315715 0.0045356397 -389.41296 0 1232200 -389.41296 -389.41296 2.587175e-06 2.2408623e-06 1.8113508e-06 3.7093119e-06 -389.41296 0 1232300 -389.41296 -389.41296 -2.7265027e-07 -8.8300014e-08 -4.500219e-07 -2.7962889e-07 -389.41296 0 1232400 -389.41296 -389.41296 1.6525732e-09 8.2774784e-10 5.2357934e-10 3.6063923e-09 -389.41296 0 1232405 -389.41296 -389.41296 -1.3752005e-09 -8.5889712e-09 -6.7443067e-10 5.1378004e-09 -389.41296 0 Loop time of 0.761007 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 = -389.407695665 -389.41295957 -389.41295957 Force two-norm initial, final = 1.0009 1.2418e-11 Force max component initial, final = 0.950471 1.03755e-11 Final line search alpha, max atom move = 1 1.03755e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61848 | 0.61848 | 0.61848 | 0.0 | 81.27 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 5.63 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 3.19 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.13 Other | | 0.07427 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1232405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232405 -389.34392 -389.34392 272.14102 -38.194762 83.353577 771.26424 -389.34392 0 1232500 -389.34882 -389.34882 8.031513 16.123649 8.0617359 -0.090845579 -389.34882 0 1232600 -389.3489 -389.3489 0.59392489 0.88748654 1.3025321 -0.40824394 -389.3489 0 1232700 -389.3489 -389.3489 0.17898698 0.68813617 0.71805219 -0.86922741 -389.3489 0 1232800 -389.3489 -389.3489 0.030562467 -0.056164454 0.02827617 0.11957569 -389.3489 0 1232900 -389.3489 -389.3489 7.6940696e-05 -2.1006475e-05 8.6156695e-05 0.00016567187 -389.3489 0 1233000 -389.3489 -389.3489 2.9275086e-06 9.3765412e-06 -2.2950474e-06 1.7010319e-06 -389.3489 0 1233039 -389.3489 -389.3489 -4.7077458e-07 -1.9649436e-07 -3.5848001e-07 -8.5734936e-07 -389.3489 0 Loop time of 0.588907 on 1 procs for 634 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 = -389.343916972 -389.34889819 -389.34889819 Force two-norm initial, final = 0.972827 1.35387e-09 Force max component initial, final = 0.93162 1.03561e-09 Final line search alpha, max atom move = 1 1.03561e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4722 | 0.4722 | 0.4722 | 0.0 | 80.18 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 6.68 Comm | 0.019304 | 0.019304 | 0.019304 | 0.0 | 3.28 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.13 Other | | 0.05711 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1233039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233039 -389.29433 -389.29433 246.87912 -18.56742 68.918224 690.28656 -389.29433 0 1233100 -389.29812 -389.29812 15.695269 121.65954 -46.461023 -28.112711 -389.29812 0 1233200 -389.29826 -389.29826 -1.0743436 -1.011471 -1.6061013 -0.60545835 -389.29826 0 1233300 -389.29826 -389.29826 0.97000215 2.1782822 -0.96604751 1.6977718 -389.29826 0 1233400 -389.29826 -389.29826 0.03597922 0.052413365 0.0061380502 0.049386243 -389.29826 0 1233480 -389.29826 -389.29826 -0.095919993 -0.0041259059 -0.14386761 -0.13976646 -389.29826 0 Loop time of 0.426603 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 = -389.294325787 -389.298258906 -389.298258906 Force two-norm initial, final = 0.867683 0.000262989 Force max component initial, final = 0.834199 0.000173934 Final line search alpha, max atom move = 1 0.000173934 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32874 | 0.32874 | 0.32874 | 0.0 | 77.06 Neigh | 0.042193 | 0.042193 | 0.042193 | 0.0 | 9.89 Comm | 0.014606 | 0.014606 | 0.014606 | 0.0 | 3.42 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.11 Other | | 0.04051 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1233480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233480 -389.25826 -389.25826 187.24724 -41.998983 40.20922 563.53147 -389.25826 0 1233500 -389.26042 -389.26042 41.287458 12.620784 66.55499 44.6866 -389.26042 0 1233600 -389.26083 -389.26083 5.211604 3.433437 2.2432891 9.9580861 -389.26083 0 1233700 -389.26084 -389.26084 -0.80700446 -3.2938269 1.3881748 -0.51536134 -389.26084 0 1233800 -389.26084 -389.26084 0.72818286 -0.14977117 1.899882 0.43443774 -389.26084 0 1233900 -389.26084 -389.26084 -0.11281632 -0.11483361 -0.066449308 -0.15716605 -389.26084 0 1233982 -389.26084 -389.26084 -0.0023632402 0.009202965 -0.014995963 -0.0012967222 -389.26084 0 Loop time of 0.490457 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25826321 -389.260840517 -389.260840517 Force two-norm initial, final = 0.707188 2.71409e-05 Force max component initial, final = 0.681313 1.81363e-05 Final line search alpha, max atom move = 1 1.81363e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37215 | 0.37215 | 0.37215 | 0.0 | 75.88 Neigh | 0.055136 | 0.055136 | 0.055136 | 0.0 | 11.24 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 3.44 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.12 Other | | 0.04562 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233982 -389.23413 -389.23413 145.37281 -15.347271 19.412071 432.05362 -389.23413 0 1234000 -389.23535 -389.23535 -6.1785589 4.4216926 1.7693179 -24.726687 -389.23535 0 1234100 -389.23561 -389.23561 2.1516731 3.3957651 0.68790619 2.371348 -389.23561 0 1234200 -389.23563 -389.23563 -0.030710133 -1.8096691 0.97378833 0.74375038 -389.23563 0 1234300 -389.23563 -389.23563 0.041890506 0.046193383 0.041722046 0.037756088 -389.23563 0 1234400 -389.23563 -389.23563 -0.0039983955 -0.0028346444 -0.0054203511 -0.0037401909 -389.23563 0 1234500 -389.23563 -389.23563 -6.6080617e-05 -4.7930453e-05 -0.0001034241 -4.6887297e-05 -389.23563 0 1234600 -389.23563 -389.23563 -2.536961e-08 -1.4694698e-08 -3.2979629e-08 -2.8434504e-08 -389.23563 0 1234621 -389.23563 -389.23563 -5.6048883e-08 -7.8564918e-09 -9.4655828e-08 -6.5634328e-08 -389.23563 0 Loop time of 0.585422 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234126505 -389.23562539 -389.23562539 Force two-norm initial, final = 0.539828 1.66707e-10 Force max component initial, final = 0.522533 1.14509e-10 Final line search alpha, max atom move = 1 1.14509e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47162 | 0.47162 | 0.47162 | 0.0 | 80.56 Neigh | 0.03636 | 0.03636 | 0.03636 | 0.0 | 6.21 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 3.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.12 Other | | 0.05753 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1234621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234621 -389.22144 -389.22144 125.41121 63.520593 10.231464 302.48158 -389.22144 0 1234700 -389.22217 -389.22217 3.7617517 3.7076922 -2.4979271 10.07549 -389.22217 0 1234800 -389.22218 -389.22218 1.8212389 2.323755 0.97199604 2.1679657 -389.22218 0 1234900 -389.22218 -389.22218 -0.51533422 -1.2921044 1.2356064 -1.4895047 -389.22218 0 1235000 -389.22218 -389.22218 0.8375514 -0.91595424 3.3353521 0.093256299 -389.22218 0 1235100 -389.22218 -389.22218 0.15604192 0.34090472 -0.0079316248 0.13515266 -389.22218 0 1235200 -389.22218 -389.22218 -0.13531695 -0.15042731 -0.18948813 -0.066035406 -389.22218 0 1235300 -389.22218 -389.22218 0.024361916 -0.035493869 0.065363501 0.043216117 -389.22218 0 1235400 -389.22218 -389.22218 -0.00023127819 0.00044536048 -0.00011642523 -0.0010227698 -389.22218 0 1235500 -389.22218 -389.22218 6.5534614e-06 1.5321815e-05 -4.0147868e-05 4.4486436e-05 -389.22218 0 1235600 -389.22218 -389.22218 -4.655494e-07 1.4359354e-06 9.271882e-09 -2.8418555e-06 -389.22218 0 1235700 -389.22218 -389.22218 -1.7017701e-08 -2.8007918e-08 9.9911467e-09 -3.3036333e-08 -389.22218 0 1235701 -389.22218 -389.22218 4.119437e-09 -1.000528e-09 5.2301087e-09 8.1287303e-09 -389.22218 0 Loop time of 1.00362 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221443206 -389.222183933 -389.222183933 Force two-norm initial, final = 0.385376 2.04625e-11 Force max component initial, final = 0.365922 9.83384e-12 Final line search alpha, max atom move = 1 9.83384e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83467 | 0.83467 | 0.83467 | 0.0 | 83.17 Neigh | 0.034193 | 0.034193 | 0.034193 | 0.0 | 3.41 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 3.09 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.13 Other | | 0.1022 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1235701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235701 -389.21816 -389.21816 76.717835 75.314576 1.3594919 153.47944 -389.21816 0 1235800 -389.21836 -389.21836 -0.93029676 -2.9196187 0.70547957 -0.57675117 -389.21836 0 1235900 -389.21836 -389.21836 -0.011392883 -0.0063028986 -0.031323652 0.0034479026 -389.21836 0 1236000 -389.21836 -389.21836 -0.0023655815 -0.0067948022 0.0071984718 -0.007500414 -389.21836 0 1236100 -389.21836 -389.21836 -0.00078031815 0.0011057961 -0.0020328135 -0.001413937 -389.21836 0 1236200 -389.21836 -389.21836 -3.8761046e-08 -2.0351467e-06 -2.4299186e-06 4.3487821e-06 -389.21836 0 1236298 -389.21836 -389.21836 4.3838187e-09 8.3847918e-09 3.849511e-09 9.1715326e-10 -389.21836 0 Loop time of 0.518193 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218164953 -389.218361133 -389.218361133 Force two-norm initial, final = 0.212261 1.2778e-11 Force max component initial, final = 0.185707 1.01461e-11 Final line search alpha, max atom move = 1 1.01461e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42986 | 0.42986 | 0.42986 | 0.0 | 82.95 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.93 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 3.11 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.13 Other | | 0.05106 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1236298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236298 -389.22098 -389.22098 -3.4046106 6.289501 -11.250664 -5.2526692 -389.22098 0 1236300 -389.22098 -389.22098 -0.63321771 -0.51672626 -0.93167928 -0.45124758 -389.22098 0 1236400 -389.22098 -389.22098 -0.017928617 -0.019143941 -0.018149516 -0.016492393 -389.22098 0 1236500 -389.22098 -389.22098 -7.1116368e-05 -0.00071380079 -0.00082667434 0.001327126 -389.22098 0 1236600 -389.22098 -389.22098 2.3754842e-05 4.4659427e-05 2.9482391e-05 -2.877292e-06 -389.22098 0 1236700 -389.22098 -389.22098 1.7036396e-08 5.4000683e-07 -2.1118756e-07 -2.7771008e-07 -389.22098 0 1236787 -389.22098 -389.22098 8.4830095e-10 4.2999589e-10 8.7022138e-10 1.2446856e-09 -389.22098 0 Loop time of 0.41551 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220983208 -389.220983547 -389.220983547 Force two-norm initial, final = 0.0169357 3.40764e-12 Force max component initial, final = 0.0136147 1.50622e-12 Final line search alpha, max atom move = 1 1.50622e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35904 | 0.35904 | 0.35904 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 3.02 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.13 Other | | 0.0433 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236787 -389.2299 -389.2299 -75.484486 -55.081124 -21.448988 -149.92335 -389.2299 0 1236800 -389.23005 -389.23005 -3.8772315 0.72448095 5.2451485 -17.601324 -389.23005 0 1236900 -389.2301 -389.2301 0.28921765 1.4063911 0.64988373 -1.1886219 -389.2301 0 1237000 -389.2301 -389.2301 0.82807801 0.70785364 1.2727259 0.50365448 -389.2301 0 1237100 -389.2301 -389.2301 -0.22303413 -0.2586527 1.0803453 -1.490795 -389.2301 0 1237200 -389.2301 -389.2301 -0.044556674 -0.051119452 -0.027610755 -0.054939815 -389.2301 0 1237300 -389.2301 -389.2301 -1.6165805e-05 0.0007292885 0.00025345116 -0.0010312371 -389.2301 0 1237400 -389.2301 -389.2301 1.9002993e-05 -0.00017942063 5.8119241e-06 0.00023061768 -389.2301 0 1237500 -389.2301 -389.2301 5.6938949e-10 -9.190641e-07 -9.9802339e-07 1.9187957e-06 -389.2301 0 1237540 -389.2301 -389.2301 -6.1757706e-08 1.6522342e-06 -2.1023565e-06 2.6484924e-07 -389.2301 0 Loop time of 0.658776 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229899473 -389.230104464 -389.230104464 Force two-norm initial, final = 0.200958 3.28694e-09 Force max component initial, final = 0.181424 2.54378e-09 Final line search alpha, max atom move = 1 2.54378e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55204 | 0.55204 | 0.55204 | 0.0 | 83.80 Neigh | 0.01814 | 0.01814 | 0.01814 | 0.0 | 2.75 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 3.11 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.13 Other | | 0.0671 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1237540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237540 -389.24801 -389.24801 -106.52567 -35.18894 -24.642007 -259.74607 -389.24801 0 1237600 -389.24864 -389.24864 -10.218525 1.7580224 -17.683222 -14.730377 -389.24864 0 1237700 -389.24866 -389.24866 3.7378886 2.1971384 10.820606 -1.8040782 -389.24866 0 1237800 -389.24866 -389.24866 0.60786079 -0.49520281 1.6216145 0.69717065 -389.24866 0 1237900 -389.24866 -389.24866 -0.061914988 0.58256544 0.61322433 -1.3815347 -389.24866 0 1238000 -389.24866 -389.24866 0.039345664 0.067092139 0.042627285 0.0083175665 -389.24866 0 1238064 -389.24866 -389.24866 0.00049808115 0.00045286194 0.00030369492 0.0007376866 -389.24866 0 Loop time of 0.494597 on 1 procs for 524 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248013637 -389.248662135 -389.248662135 Force two-norm initial, final = 0.330249 1.41675e-06 Force max component initial, final = 0.314286 8.92561e-07 Final line search alpha, max atom move = 1 8.92561e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39929 | 0.39929 | 0.39929 | 0.0 | 80.73 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 5.99 Comm | 0.015948 | 0.015948 | 0.015948 | 0.0 | 3.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.049 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1238064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238064 -389.27676 -389.27676 -99.904748 46.973861 -26.124657 -320.56345 -389.27676 0 1238100 -389.27777 -389.27777 19.318503 37.044238 22.106079 -1.1948065 -389.27777 0 1238200 -389.27786 -389.27786 2.4803744 7.5895708 -3.0282523 2.8798048 -389.27786 0 1238300 -389.27786 -389.27786 0.46154295 0.42844377 0.3472719 0.60891319 -389.27786 0 1238400 -389.27786 -389.27786 -0.018569122 -0.025117988 -0.017850819 -0.012738558 -389.27786 0 1238500 -389.27786 -389.27786 0.00027516334 0.00031481403 0.00027181292 0.00023886307 -389.27786 0 1238600 -389.27786 -389.27786 2.4135438e-07 -9.0721697e-07 3.0303349e-06 -1.3990548e-06 -389.27786 0 1238662 -389.27786 -389.27786 2.0415583e-08 -2.2914402e-08 4.4109147e-08 4.0052005e-08 -389.27786 0 Loop time of 0.542108 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276761375 -389.277862365 -389.277862365 Force two-norm initial, final = 0.410217 7.92254e-11 Force max component initial, final = 0.387802 5.33512e-11 Final line search alpha, max atom move = 1 5.33512e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43064 | 0.43064 | 0.43064 | 0.0 | 79.44 Neigh | 0.040316 | 0.040316 | 0.040316 | 0.0 | 7.44 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 3.30 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05249 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 88 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 : 1238662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238662 -389.31505 -389.31505 -107.28112 81.345165 -37.436141 -365.75239 -389.31505 0 1238700 -389.3166 -389.3166 -4.8428596 -4.7029083 7.2152637 -17.040934 -389.3166 0 1238800 -389.31669 -389.31669 1.8538927 2.6823771 3.7133174 -0.83401642 -389.31669 0 1238900 -389.31669 -389.31669 -0.081677253 0.058279012 -0.22468688 -0.078623892 -389.31669 0 1239000 -389.31669 -389.31669 0.00073327396 0.00035996804 0.0019094439 -6.9590105e-05 -389.31669 0 1239100 -389.31669 -389.31669 -4.1489065e-06 1.4006395e-05 1.3036481e-05 -3.9489595e-05 -389.31669 0 1239149 -389.31669 -389.31669 -5.5729949e-07 2.2517688e-06 -6.2614914e-06 2.3378242e-06 -389.31669 0 Loop time of 0.471869 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31505131 -389.316689494 -389.316689494 Force two-norm initial, final = 0.478404 8.98245e-09 Force max component initial, final = 0.442383 7.57188e-09 Final line search alpha, max atom move = 1 7.57188e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37667 | 0.37667 | 0.37667 | 0.0 | 79.83 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 6.68 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.29 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.13 Other | | 0.04746 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 70 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 : 1239149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239149 -389.3623 -389.3623 -139.64312 58.871416 -56.98055 -420.82024 -389.3623 0 1239200 -389.36456 -389.36456 -31.957862 -56.414911 -27.329722 -12.128951 -389.36456 0 1239300 -389.36466 -389.36466 0.87123731 -0.71039414 -2.0616846 5.3857907 -389.36466 0 1239400 -389.36466 -389.36466 0.1062755 -0.33078028 0.028745238 0.62086155 -389.36466 0 1239500 -389.36466 -389.36466 -0.02885652 -0.44605856 -0.20346556 0.56295456 -389.36466 0 1239600 -389.36466 -389.36466 -0.077916838 -0.10278635 -0.010375981 -0.12058819 -389.36466 0 1239639 -389.36466 -389.36466 0.0011796859 -8.3851705e-05 0.0015493608 0.0020735486 -389.36466 0 Loop time of 0.470533 on 1 procs for 490 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362304347 -389.364664721 -389.364664721 Force two-norm initial, final = 0.547768 7.41313e-06 Force max component initial, final = 0.508876 2.50743e-06 Final line search alpha, max atom move = 1 2.50743e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36626 | 0.36626 | 0.36626 | 0.0 | 77.84 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 9.06 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 3.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04494 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1239639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239639 -389.41835 -389.41835 -169.69846 51.818013 -67.699302 -493.21411 -389.41835 0 1239700 -389.42144 -389.42144 14.742002 33.527995 -1.306726 12.004738 -389.42144 0 1239800 -389.42154 -389.42154 -2.8853165 -3.0842027 -4.2504904 -1.3212564 -389.42154 0 1239900 -389.42154 -389.42154 0.2742849 0.14831336 0.72658073 -0.052039399 -389.42154 0 1240000 -389.42154 -389.42154 0.048156748 0.13302551 0.056448017 -0.045003282 -389.42154 0 1240100 -389.42154 -389.42154 0.25225342 0.058440764 0.10108647 0.59723303 -389.42154 0 1240136 -389.42154 -389.42154 0.0039741715 -0.010412467 0.014352167 0.0079828149 -389.42154 0 Loop time of 0.452021 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418350901 -389.421540458 -389.421540458 Force two-norm initial, final = 0.637484 5.41363e-05 Force max component initial, final = 0.596251 1.73452e-05 Final line search alpha, max atom move = 1 1.73452e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36789 | 0.36789 | 0.36789 | 0.0 | 81.39 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 5.45 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 3.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.13 Other | | 0.04439 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1240136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240136 -389.48166 -389.48166 -187.15897 78.259906 -63.866575 -575.87025 -389.48166 0 1240200 -389.48552 -389.48552 -46.299965 -45.413649 -61.754789 -31.731459 -389.48552 0 1240300 -389.48561 -389.48561 0.35506991 -0.35518846 0.0094450475 1.4109531 -389.48561 0 1240400 -389.48561 -389.48561 -0.97103484 -1.9260875 0.5581316 -1.5451487 -389.48561 0 1240500 -389.48561 -389.48561 0.0018715824 0.079203642 -0.28408505 0.21049615 -389.48561 0 1240600 -389.48561 -389.48561 -0.057116628 0.17204775 -0.60187627 0.25847863 -389.48561 0 1240700 -389.48561 -389.48561 -4.5730889e-05 -2.3140798e-05 -0.0002361274 0.00012207553 -389.48561 0 1240800 -389.48561 -389.48561 6.5349693e-06 -0.00018017515 9.1485299e-05 0.00010829476 -389.48561 0 1240900 -389.48561 -389.48561 -2.1291732e-06 -3.1218989e-06 -3.2763612e-06 1.0740398e-08 -389.48561 0 1240944 -389.48561 -389.48561 4.6601657e-09 7.7811705e-09 7.9220531e-09 -1.7227265e-09 -389.48561 0 Loop time of 0.741553 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481656731 -389.485611572 -389.485611572 Force two-norm initial, final = 0.738029 2.04141e-11 Force max component initial, final = 0.695936 9.57039e-12 Final line search alpha, max atom move = 1 9.57039e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6084 | 0.6084 | 0.6084 | 0.0 | 82.04 Neigh | 0.033956 | 0.033956 | 0.033956 | 0.0 | 4.58 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 3.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.13 Other | | 0.07452 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1240944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240944 -389.54861 -389.54861 -183.54197 113.36315 -51.122187 -612.86689 -389.54861 0 1241000 -389.55251 -389.55251 -30.737551 80.954709 -0.98968216 -172.17768 -389.55251 0 1241100 -389.55268 -389.55268 0.58501545 -4.4476114 -10.686986 16.889644 -389.55268 0 1241200 -389.55269 -389.55269 0.77360688 0.51245298 0.7381069 1.0702608 -389.55269 0 1241300 -389.55269 -389.55269 -1.4952121 -3.1066852 -0.84094684 -0.53800439 -389.55269 0 1241400 -389.55269 -389.55269 -0.13215301 -0.11479235 -0.026377781 -0.25528888 -389.55269 0 1241500 -389.55269 -389.55269 -0.00075966776 -0.10160158 0.068450033 0.030872547 -389.55269 0 1241552 -389.55269 -389.55269 0.001205334 0.0021122002 0.0047012203 -0.0031974185 -389.55269 0 Loop time of 0.599894 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548612861 -389.552688561 -389.552688561 Force two-norm initial, final = 0.784119 1.35658e-05 Force max component initial, final = 0.740353 5.67717e-06 Final line search alpha, max atom move = 1 5.67717e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46405 | 0.46405 | 0.46405 | 0.0 | 77.35 Neigh | 0.056413 | 0.056413 | 0.056413 | 0.0 | 9.40 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.13 Other | | 0.05822 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 132 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 : 1241552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241552 -389.61193 -389.61193 -146.67148 138.59587 -35.426874 -543.18344 -389.61193 0 1241600 -389.61479 -389.61479 4.7120973 40.597423 -5.3168593 -21.144272 -389.61479 0 1241700 -389.61494 -389.61494 -0.60747247 -1.2011887 -1.0712076 0.44997889 -389.61494 0 1241800 -389.61494 -389.61494 -0.45770084 0.43917557 -1.7344037 -0.07787438 -389.61494 0 1241900 -389.61494 -389.61494 -0.50178599 -0.50542049 -0.68203733 -0.31790015 -389.61494 0 1242000 -389.61494 -389.61494 0.00044842894 6.8642952e-05 0.00078043341 0.00049621045 -389.61494 0 1242100 -389.61494 -389.61494 9.615774e-09 5.786326e-08 1.7262124e-08 -4.6278062e-08 -389.61494 0 1242200 -389.61494 -389.61494 -1.0352417e-09 1.424139e-08 1.7167633e-10 -1.7518791e-08 -389.61494 0 1242291 -389.61494 -389.61494 -4.4646943e-09 8.2079959e-10 -9.0848604e-09 -5.1300223e-09 -389.61494 0 Loop time of 0.687147 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 = -389.61193166 -389.614943774 -389.614943774 Force two-norm initial, final = 0.702371 1.33417e-11 Force max component initial, final = 0.655918 1.09675e-11 Final line search alpha, max atom move = 1 1.09675e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55358 | 0.55358 | 0.55358 | 0.0 | 80.56 Neigh | 0.041662 | 0.041662 | 0.041662 | 0.0 | 6.06 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 3.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.06859 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 95 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 : 1242291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242291 -389.66049 -389.66049 -90.58914 132.00542 -25.451744 -378.32109 -389.66049 0 1242300 -389.66137 -389.66137 -208.31192 -189.80337 -248.08189 -187.05051 -389.66137 0 1242400 -389.66186 -389.66186 2.6879635 2.7430988 1.8563287 3.464463 -389.66186 0 1242500 -389.66187 -389.66187 0.086724729 -0.26222002 -0.17450843 0.69690264 -389.66187 0 1242600 -389.66187 -389.66187 -0.16009541 0.052172656 0.063731491 -0.59619036 -389.66187 0 1242700 -389.66187 -389.66187 -0.038414816 -0.052179082 0.0052743256 -0.068339691 -389.66187 0 1242772 -389.66187 -389.66187 -0.0039493524 -0.040130008 0.0035758787 0.024706072 -389.66187 0 Loop time of 0.44592 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.660490626 -389.661866366 -389.661866366 Force two-norm initial, final = 0.500718 6.4742e-05 Force max component initial, final = 0.456701 4.84294e-05 Final line search alpha, max atom move = 1 4.84294e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3609 | 0.3609 | 0.3609 | 0.0 | 80.93 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 5.82 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.12 Other | | 0.044 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1242772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242772 -389.6832 -389.6832 -34.717068 85.464926 -20.085206 -169.53092 -389.6832 0 1242800 -389.68338 -389.68338 1.275799 5.2673443 0.41475614 -1.8547036 -389.68338 0 1242900 -389.6834 -389.6834 -2.7281876 -2.7096048 -2.8520662 -2.6228919 -389.6834 0 1243000 -389.6834 -389.6834 0.17307369 0.70401572 0.54076593 -0.72556058 -389.6834 0 1243100 -389.6834 -389.6834 -0.65719584 -0.58016628 -0.83638337 -0.55503786 -389.6834 0 1243200 -389.6834 -389.6834 -0.015473392 -0.01694567 -0.015286273 -0.014188233 -389.6834 0 1243300 -389.6834 -389.6834 -0.0045109459 -0.0053445066 -0.0029810781 -0.0052072532 -389.6834 0 1243400 -389.6834 -389.6834 -1.670036e-05 -8.137616e-06 -1.1400862e-06 -4.0823378e-05 -389.6834 0 1243500 -389.6834 -389.6834 -1.649333e-07 -4.9305458e-07 3.7839588e-07 -3.801412e-07 -389.6834 0 1243588 -389.6834 -389.6834 -1.6153648e-09 -1.3454979e-08 -9.9449329e-09 1.8553818e-08 -389.6834 0 Loop time of 0.724461 on 1 procs for 816 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 = -389.683196585 -389.683399756 -389.683399756 Force two-norm initial, final = 0.234646 4.13256e-11 Force max component initial, final = 0.204618 2.23949e-11 Final line search alpha, max atom move = 1 2.23949e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60911 | 0.60911 | 0.60911 | 0.0 | 84.08 Neigh | 0.01494 | 0.01494 | 0.01494 | 0.0 | 2.06 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 3.18 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.13 Other | | 0.07622 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1243588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243588 -389.67273 -389.67273 16.666316 8.1206876 -15.111473 56.989734 -389.67273 0 1243600 -389.67286 -389.67286 9.4786826 14.788559 12.13058 1.5169092 -389.67286 0 1243700 -389.67287 -389.67287 -0.13667381 -0.092023054 -0.45345947 0.1354611 -389.67287 0 1243800 -389.67287 -389.67287 -0.082982751 -0.25567583 -0.036517694 0.043245271 -389.67287 0 1243900 -389.67287 -389.67287 0.0014345316 0.0028529104 -0.017545333 0.018996017 -389.67287 0 1243922 -389.67287 -389.67287 0.00096808686 -0.00031912701 -0.0068205589 0.010043947 -389.67287 0 Loop time of 0.312959 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.672733369 -389.672874373 -389.672874373 Force two-norm initial, final = 0.0898964 2.68803e-05 Force max component initial, final = 0.0687802 1.21218e-05 Final line search alpha, max atom move = 1 1.21218e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25857 | 0.25857 | 0.25857 | 0.0 | 82.62 Neigh | 0.010915 | 0.010915 | 0.010915 | 0.0 | 3.49 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 3.20 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.13 Other | | 0.03296 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1243922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243922 -389.6281 -389.6281 78.238581 -66.331492 -1.854612 302.90185 -389.6281 0 1244000 -389.62943 -389.62943 14.243107 27.223926 -4.8773503 20.382745 -389.62943 0 1244100 -389.62946 -389.62946 -3.0736812 -3.1015868 1.2986344 -7.4180912 -389.62946 0 1244200 -389.62946 -389.62946 -0.72958869 -1.9481226 -0.18036637 -0.060277139 -389.62946 0 1244300 -389.62946 -389.62946 0.016654781 0.5511342 0.71846724 -1.2196371 -389.62946 0 1244400 -389.62946 -389.62946 0.19774077 0.13267111 0.25510984 0.20544135 -389.62946 0 1244431 -389.62946 -389.62946 0.034548903 0.031709036 0.051191102 0.02074657 -389.62946 0 Loop time of 0.488326 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628102232 -389.629457542 -389.629457542 Force two-norm initial, final = 0.404379 0.000128031 Force max component initial, final = 0.36558 6.17906e-05 Final line search alpha, max atom move = 1 6.17906e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38663 | 0.38663 | 0.38663 | 0.0 | 79.17 Neigh | 0.03682 | 0.03682 | 0.03682 | 0.0 | 7.54 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 3.32 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.13 Other | | 0.04794 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244431 -389.5559 -389.5559 158.92124 -103.09116 19.604594 560.25028 -389.5559 0 1244500 -389.55937 -389.55937 -5.6769149 -9.1840244 -0.93714532 -6.9095751 -389.55937 0 1244600 -389.55947 -389.55947 -0.87259116 -1.3421567 0.98379246 -2.2594092 -389.55947 0 1244700 -389.55947 -389.55947 0.61761364 0.21511091 0.7781697 0.8595603 -389.55947 0 1244800 -389.55947 -389.55947 -0.0037563586 -0.024158538 0.034373879 -0.021484416 -389.55947 0 1244900 -389.55947 -389.55947 0.00036290393 0.0011429262 0.00051093297 -0.00056514736 -389.55947 0 1245000 -389.55947 -389.55947 2.672167e-07 4.9356067e-07 5.7937e-06 -5.4856106e-06 -389.55947 0 1245100 -389.55947 -389.55947 4.2392662e-08 6.889412e-08 2.0193328e-08 3.8090538e-08 -389.55947 0 1245160 -389.55947 -389.55947 -6.9342395e-10 2.1010587e-09 -1.3311568e-09 -2.8501738e-09 -389.55947 0 Loop time of 0.671624 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555900433 -389.55947124 -389.55947124 Force two-norm initial, final = 0.728562 5.25845e-12 Force max component initial, final = 0.676268 3.44009e-12 Final line search alpha, max atom move = 1 3.44009e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54654 | 0.54654 | 0.54654 | 0.0 | 81.38 Neigh | 0.034719 | 0.034719 | 0.034719 | 0.0 | 5.17 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 3.20 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.13 Other | | 0.06778 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1245160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245160 -389.46886 -389.46886 238.28275 -98.593014 36.907203 776.53406 -389.46886 0 1245200 -389.47446 -389.47446 -9.0304899 -19.733014 -2.0312322 -5.3272236 -389.47446 0 1245300 -389.47476 -389.47476 6.3397324 2.4017536 6.6337019 9.9837417 -389.47476 0 1245400 -389.47478 -389.47478 -0.08625192 -0.082244846 -0.090958111 -0.085552802 -389.47478 0 1245500 -389.47478 -389.47478 -0.025009778 0.089803164 -0.13701407 -0.027818433 -389.47478 0 1245600 -389.47478 -389.47478 -0.00023311983 -0.00022414851 -0.00032980961 -0.00014540138 -389.47478 0 1245700 -389.47478 -389.47478 -1.4080851e-05 -2.0091032e-05 9.7405412e-06 -3.1892064e-05 -389.47478 0 1245800 -389.47478 -389.47478 -3.0320637e-05 -3.7089245e-05 -3.5849216e-05 -1.8023451e-05 -389.47478 0 1245900 -389.47478 -389.47478 -4.3276557e-07 -3.0213815e-06 1.1815387e-06 5.4154613e-07 -389.47478 0 1246000 -389.47478 -389.47478 -3.4245445e-09 -9.837992e-09 -9.3246943e-10 4.9682778e-10 -389.47478 0 1246001 -389.47478 -389.47478 1.2107274e-08 3.2476873e-09 1.3755625e-08 1.931851e-08 -389.47478 0 Loop time of 0.772946 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 = -389.468859215 -389.474779586 -389.474779586 Force two-norm initial, final = 0.991741 2.96929e-11 Force max component initial, final = 0.937585 2.33233e-11 Final line search alpha, max atom move = 1 2.33233e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 80.07 Neigh | 0.050835 | 0.050835 | 0.050835 | 0.0 | 6.58 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 3.29 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.13 Other | | 0.07658 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1246001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246001 -389.38098 -389.38098 286.32073 -73.133894 41.967789 890.1283 -389.38098 0 1246100 -389.38816 -389.38816 2.8526808 1.9966331 -2.0029712 8.5643807 -389.38816 0 1246200 -389.3882 -389.3882 -2.2600421 -4.9349047 -3.1622038 1.3169822 -389.3882 0 1246300 -389.3882 -389.3882 -1.4715585 -1.1952133 0.77417471 -3.9936369 -389.3882 0 1246400 -389.3882 -389.3882 0.15398167 0.0018899726 0.5327715 -0.07271645 -389.3882 0 1246500 -389.3882 -389.3882 0.057631804 -0.0086773564 -0.017508289 0.19908106 -389.3882 0 1246600 -389.3882 -389.3882 0.056593929 0.12759089 -0.0028586441 0.045049539 -389.3882 0 1246657 -389.3882 -389.3882 -0.086590507 -0.017673553 -0.13797455 -0.10412342 -389.3882 0 Loop time of 0.602128 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380979763 -389.388201047 -389.388201047 Force two-norm initial, final = 1.12575 0.000218334 Force max component initial, final = 1.07518 0.000166737 Final line search alpha, max atom move = 1 0.000166737 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48235 | 0.48235 | 0.48235 | 0.0 | 80.11 Neigh | 0.040309 | 0.040309 | 0.040309 | 0.0 | 6.69 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 3.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.13 Other | | 0.05884 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1246657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246657 -389.42119 -389.42119 -173.67145 -66.673764 22.526676 -476.86726 -389.42119 0 1246700 -389.423 -389.423 -4.5953087 -5.2123931 3.9323225 -12.505855 -389.423 0 1246800 -389.42313 -389.42313 -1.1984987 -2.4729937 -0.24644116 -0.87606118 -389.42313 0 1246900 -389.42313 -389.42313 -0.11821 0.06505739 -0.43805572 0.018368316 -389.42313 0 1247000 -389.42313 -389.42313 -0.0031707629 0.013482362 0.0030272191 -0.02602187 -389.42313 0 1247100 -389.42313 -389.42313 -0.00019142695 -0.00022832605 -0.0001864206 -0.00015953419 -389.42313 0 1247200 -389.42313 -389.42313 6.305667e-07 4.8897158e-07 7.5781958e-07 6.4490895e-07 -389.42313 0 1247300 -389.42313 -389.42313 1.1712506e-08 -2.6254252e-08 3.5128734e-08 2.6263036e-08 -389.42313 0 Loop time of 0.582956 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421192573 -389.423128262 -389.423128262 Force two-norm initial, final = 0.599751 8.28317e-11 Force max component initial, final = 0.576298 4.24389e-11 Final line search alpha, max atom move = 1 4.24389e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47274 | 0.47274 | 0.47274 | 0.0 | 81.09 Neigh | 0.031553 | 0.031553 | 0.031553 | 0.0 | 5.41 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 3.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.13 Other | | 0.05865 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 70 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 : 1247300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247300 -389.33684 -389.33684 276.25565 -79.452924 44.844769 863.37511 -389.33684 0 1247400 -389.34334 -389.34334 8.0128702 23.072288 11.56961 -10.603288 -389.34334 0 1247500 -389.34339 -389.34339 0.72742129 0.97773985 0.26942249 0.93510152 -389.34339 0 1247600 -389.34339 -389.34339 -1.3714112 -1.4901254 -2.0300799 -0.59402828 -389.34339 0 1247700 -389.3434 -389.3434 -0.08031275 0.033254056 -0.15207677 -0.12211554 -389.3434 0 1247800 -389.3434 -389.3434 -0.011392155 -0.010677559 -0.0029632168 -0.02053569 -389.3434 0 1247900 -389.3434 -389.3434 -0.0096711691 -0.013947865 -0.0093081043 -0.0057575379 -389.3434 0 1248000 -389.3434 -389.3434 -0.028858112 -0.026080168 -0.045726255 -0.014767913 -389.3434 0 1248100 -389.3434 -389.3434 -1.213137e-06 -1.2039327e-05 7.9210674e-06 4.7884867e-07 -389.3434 0 1248200 -389.3434 -389.3434 1.5781799e-08 2.0975074e-07 3.0694703e-09 -1.6547482e-07 -389.3434 0 1248300 -389.3434 -389.3434 -1.0949175e-08 -3.4442658e-08 -1.7483712e-09 3.3435031e-09 -389.3434 0 1248324 -389.3434 -389.3434 1.8220378e-09 2.0027697e-09 2.2332157e-09 1.230128e-09 -389.3434 0 Loop time of 0.953094 on 1 procs for 1024 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33684145 -389.343395429 -389.343395429 Force two-norm initial, final = 1.09044 6.38083e-12 Force max component initial, final = 1.04307 2.6993e-12 Final line search alpha, max atom move = 1 2.6993e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 81.42 Neigh | 0.045516 | 0.045516 | 0.045516 | 0.0 | 4.78 Comm | 0.031099 | 0.031099 | 0.031099 | 0.0 | 3.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.13 Other | | 0.09897 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248324 -389.26948 -389.26948 266.58725 -51.122884 42.331252 808.55339 -389.26948 0 1248400 -389.275 -389.275 -24.12326 -16.80149 -37.036853 -18.531438 -389.275 0 1248500 -389.27515 -389.27515 -0.69950709 -0.058615393 -1.7604394 -0.27946649 -389.27515 0 1248600 -389.27516 -389.27516 -0.21374708 -0.1467511 0.00082047691 -0.49531061 -389.27516 0 1248700 -389.27516 -389.27516 0.1271149 0.19996809 0.021424439 0.15995217 -389.27516 0 1248800 -389.27516 -389.27516 -0.0036365464 -0.0026953996 -0.0057884216 -0.0024258179 -389.27516 0 1248900 -389.27516 -389.27516 -3.1757124e-06 -0.00011532107 -0.00023424244 0.00034003637 -389.27516 0 1249000 -389.27516 -389.27516 2.1798813e-06 -3.5145668e-06 -1.4310194e-06 1.148523e-05 -389.27516 0 1249100 -389.27516 -389.27516 2.4829498e-08 3.2570047e-08 9.8994382e-08 -5.7075934e-08 -389.27516 0 1249184 -389.27516 -389.27516 1.9915208e-09 -2.937074e-08 -5.032061e-09 4.0377363e-08 -389.27516 0 Loop time of 0.806397 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 = -389.26948357 -389.275156427 -389.275156427 Force two-norm initial, final = 1.0179 6.09108e-11 Force max component initial, final = 0.977333 4.88052e-11 Final line search alpha, max atom move = 1 4.88052e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65815 | 0.65815 | 0.65815 | 0.0 | 81.62 Neigh | 0.037227 | 0.037227 | 0.037227 | 0.0 | 4.62 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 3.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.13 Other | | 0.08369 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 85 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 : 1249184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249184 -389.21584 -389.21584 212.28043 -72.554255 21.607644 687.78789 -389.21584 0 1249200 -389.21909 -389.21909 -38.244774 -46.090238 -38.007349 -30.636734 -389.21909 0 1249300 -389.2199 -389.2199 -2.0520561 0.57434531 -2.4540631 -4.2764506 -389.2199 0 1249400 -389.21991 -389.21991 0.2786908 -0.33061426 0.52852177 0.63816489 -389.21991 0 1249500 -389.21991 -389.21991 0.17025054 0.30981294 -0.11517055 0.31610924 -389.21991 0 1249600 -389.21991 -389.21991 0.11686184 0.14428214 0.075948968 0.13035442 -389.21991 0 1249700 -389.21991 -389.21991 0.00017217364 0.00077321271 0.00027556217 -0.00053225398 -389.21991 0 1249800 -389.21991 -389.21991 9.2864665e-06 -6.1204216e-07 -2.1561399e-05 5.0032841e-05 -389.21991 0 1249900 -389.21991 -389.21991 -1.5748457e-08 -2.781825e-08 -4.5670597e-09 -1.4860063e-08 -389.21991 0 1249959 -389.21991 -389.21991 3.5084128e-09 -1.0620018e-08 1.3090733e-08 8.0545234e-09 -389.21991 0 Loop time of 0.707804 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21584312 -389.219908214 -389.219908214 Force two-norm initial, final = 0.867793 2.34816e-11 Force max component initial, final = 0.831764 1.58371e-11 Final line search alpha, max atom move = 1 1.58371e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57926 | 0.57926 | 0.57926 | 0.0 | 81.84 Neigh | 0.029501 | 0.029501 | 0.029501 | 0.0 | 4.17 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 3.30 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.13 Other | | 0.07453 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1249959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249959 -389.17363 -389.17363 144.28282 -100.56067 -5.8143582 539.22347 -389.17363 0 1250000 -389.17597 -389.17597 54.401836 77.439075 11.765804 74.00063 -389.17597 0 1250100 -389.17615 -389.17615 -0.16247875 7.2492299 -11.087353 3.3506873 -389.17615 0 1250200 -389.17615 -389.17615 -0.028344676 -1.1225582 -1.8204496 2.8579738 -389.17615 0 1250300 -389.17615 -389.17615 -0.37145545 0.15604789 -0.79580829 -0.47460595 -389.17615 0 1250400 -389.17615 -389.17615 1.3788413e-05 0.00071427147 0.00086597698 -0.0015388832 -389.17615 0 1250500 -389.17615 -389.17615 -1.7070148e-06 -4.5146499e-05 2.8100854e-05 1.1924601e-05 -389.17615 0 1250531 -389.17615 -389.17615 -3.0362067e-05 -2.182287e-05 -1.4310342e-05 -5.495299e-05 -389.17615 0 Loop time of 0.530509 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173629959 -389.176152715 -389.176152715 Force two-norm initial, final = 0.688176 7.36962e-08 Force max component initial, final = 0.652356 6.64792e-08 Final line search alpha, max atom move = 1 6.64792e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 78.59 Neigh | 0.041727 | 0.041727 | 0.041727 | 0.0 | 7.87 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 3.43 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.05285 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1250531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250531 -389.14182 -389.14182 113.61497 -49.917232 -16.700921 407.46307 -389.14182 0 1250600 -389.14328 -389.14328 11.847791 3.1288314 22.330497 10.084045 -389.14328 0 1250700 -389.14332 -389.14332 -0.5685333 0.78387309 -1.7066427 -0.78283025 -389.14332 0 1250800 -389.14332 -389.14332 0.28258287 0.95914715 -0.63492567 0.52352711 -389.14332 0 1250900 -389.14332 -389.14332 0.32391164 0.59090078 0.41695487 -0.036120731 -389.14332 0 1250930 -389.14332 -389.14332 0.010069363 0.014891967 0.052735479 -0.037419357 -389.14332 0 Loop time of 0.379063 on 1 procs for 399 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141819794 -389.143323571 -389.143323571 Force two-norm initial, final = 0.517133 0.000150638 Force max component initial, final = 0.493088 6.38322e-05 Final line search alpha, max atom move = 1 6.38322e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29639 | 0.29639 | 0.29639 | 0.0 | 78.19 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 8.50 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.40 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.12 Other | | 0.03701 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1250930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250930 -389.12166 -389.12166 108.53566 51.241062 -15.649644 290.01555 -389.12166 0 1251000 -389.12248 -389.12248 1.9327679 9.2079355 0.90291381 -4.3125456 -389.12248 0 1251100 -389.12249 -389.12249 -0.032815805 -0.051657199 -0.48887555 0.44208534 -389.12249 0 1251200 -389.12249 -389.12249 -0.11045074 -0.15273857 -0.68098736 0.5023737 -389.12249 0 1251300 -389.12249 -389.12249 0.12994904 0.09433719 0.21641884 0.079091076 -389.12249 0 1251400 -389.12249 -389.12249 -0.030953059 -0.053779835 -0.083277621 0.044198279 -389.12249 0 1251423 -389.12249 -389.12249 0.0041725178 0.023116776 -0.048604334 0.038005112 -389.12249 0 Loop time of 0.440315 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121664895 -389.122492999 -389.122492999 Force two-norm initial, final = 0.372629 8.01629e-05 Force max component initial, final = 0.351035 5.88432e-05 Final line search alpha, max atom move = 1 5.88432e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35401 | 0.35401 | 0.35401 | 0.0 | 80.40 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 6.06 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 3.34 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.13 Other | | 0.04422 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1251423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251423 -389.11274 -389.11274 81.427117 96.125954 -15.507301 163.6627 -389.11274 0 1251500 -389.11304 -389.11304 1.4809166 1.9689418 1.1093753 1.3644327 -389.11304 0 1251600 -389.11304 -389.11304 0.55493764 0.66101977 0.25754135 0.74625181 -389.11304 0 1251700 -389.11304 -389.11304 -0.31033283 -0.31126404 -0.17317382 -0.44656064 -389.11304 0 1251800 -389.11304 -389.11304 -0.0092361996 -0.013425762 -0.021437553 0.0071547165 -389.11304 0 1251872 -389.11304 -389.11304 -0.0096228402 0.0054954532 -0.024673715 -0.0096902586 -389.11304 0 Loop time of 0.41592 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 = -389.11273796 -389.113044689 -389.113044689 Force two-norm initial, final = 0.239892 3.28761e-05 Force max component initial, final = 0.198134 2.98752e-05 Final line search alpha, max atom move = 1 2.98752e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34251 | 0.34251 | 0.34251 | 0.0 | 82.35 Neigh | 0.015723 | 0.015723 | 0.015723 | 0.0 | 3.78 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 3.24 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.04353 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1251872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251872 -389.1115 -389.1115 16.159016 40.613386 -18.315597 26.179257 -389.1115 0 1251900 -389.11152 -389.11152 -1.3624771 2.0823492 0.29419571 -6.4639763 -389.11152 0 1252000 -389.11152 -389.11152 0.011455667 -0.15405609 0.18529139 0.0031316908 -389.11152 0 1252100 -389.11152 -389.11152 -0.03405276 0.26265052 -0.056938438 -0.30787036 -389.11152 0 1252200 -389.11152 -389.11152 0.02574568 0.024251459 -0.026123502 0.079109085 -389.11152 0 1252300 -389.11152 -389.11152 -0.008792466 -0.00010009134 -0.015418681 -0.010858626 -389.11152 0 1252400 -389.11152 -389.11152 -1.1424998e-05 4.8894934e-05 3.9615167e-05 -0.0001227851 -389.11152 0 1252500 -389.11152 -389.11152 -1.0268859e-07 -3.9763688e-08 -1.6523076e-07 -1.0307133e-07 -389.11152 0 1252569 -389.11152 -389.11152 -1.0383048e-09 -2.8862695e-09 7.323918e-10 -9.6103679e-10 -389.11152 0 Loop time of 0.602011 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111503785 -389.111524696 -389.111524696 Force two-norm initial, final = 0.0654541 7.94518e-12 Force max component initial, final = 0.0491736 3.49461e-12 Final line search alpha, max atom move = 1 3.49461e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 85.58 Neigh | 0.0025799 | 0.0025799 | 0.0025799 | 0.0 | 0.43 Comm | 0.018571 | 0.018571 | 0.018571 | 0.0 | 3.08 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.14 Other | | 0.06469 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1252569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252569 -389.11587 -389.11587 -52.599042 -36.568798 -19.175081 -102.05325 -389.11587 0 1252600 -389.11594 -389.11594 4.1675872 -6.8266686 11.979653 7.3497777 -389.11594 0 1252700 -389.11595 -389.11595 -0.10377207 0.79253537 -1.2719282 0.16807661 -389.11595 0 1252800 -389.11595 -389.11595 0.80818542 1.0024743 0.062398311 1.3596837 -389.11595 0 1252900 -389.11595 -389.11595 -0.1320597 -0.18523544 -0.31508808 0.10414442 -389.11595 0 1252987 -389.11595 -389.11595 -0.0066318742 -0.0039004263 -0.010504263 -0.0054909334 -389.11595 0 Loop time of 0.380422 on 1 procs for 418 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 = -389.115871504 -389.115948146 -389.115948146 Force two-norm initial, final = 0.136179 3.50982e-05 Force max component initial, final = 0.123567 1.27176e-05 Final line search alpha, max atom move = 1 1.27176e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3153 | 0.3153 | 0.3153 | 0.0 | 82.88 Neigh | 0.012982 | 0.012982 | 0.012982 | 0.0 | 3.41 Comm | 0.012087 | 0.012087 | 0.012087 | 0.0 | 3.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.13 Other | | 0.03948 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1252987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252987 -389.12851 -389.12851 -106.25604 -81.695177 -18.259516 -218.81343 -389.12851 0 1253000 -389.12885 -389.12885 5.3701926 28.090588 -11.213677 -0.76633263 -389.12885 0 1253100 -389.12896 -389.12896 -3.1432667 -4.207934 -1.3193329 -3.9025332 -389.12896 0 1253200 -389.12896 -389.12896 -2.1167167 -3.2090084 -1.8008395 -1.3403022 -389.12896 0 1253300 -389.12896 -389.12896 -0.37367807 0.37623783 -0.66089491 -0.83637713 -389.12896 0 1253400 -389.12896 -389.12896 0.013659524 -0.23718011 0.00026028258 0.2778984 -389.12896 0 1253500 -389.12896 -389.12896 0.00070162554 -0.0018291729 -0.029544748 0.033478798 -389.12896 0 1253600 -389.12896 -389.12896 0.0019861657 0.0025860724 0.0017008016 0.0016716232 -389.12896 0 1253700 -389.12896 -389.12896 2.4483073e-06 -3.8809457e-06 -7.0163724e-06 1.824224e-05 -389.12896 0 1253797 -389.12896 -389.12896 -6.1236803e-08 1.0538417e-07 1.9643704e-09 -2.9105895e-07 -389.12896 0 Loop time of 0.718076 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128512058 -389.12896078 -389.12896078 Force two-norm initial, final = 0.292545 3.75611e-10 Force max component initial, final = 0.26492 3.52373e-10 Final line search alpha, max atom move = 1 3.52373e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60034 | 0.60034 | 0.60034 | 0.0 | 83.60 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.70 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.14 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.13 Other | | 0.07467 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1253797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253797 -389.15308 -389.15308 -112.3088 -27.130131 -10.888601 -298.90768 -389.15308 0 1253800 -389.15323 -389.15323 50.334392 -103.09409 -192.1573 446.25457 -389.15323 0 1253900 -389.15399 -389.15399 -8.7587158 -11.056325 2.1571041 -17.376927 -389.15399 0 1254000 -389.15401 -389.15401 -0.066774942 -0.0031880397 0.24356157 -0.44069836 -389.15401 0 1254100 -389.15401 -389.15401 0.21887858 0.44344024 -0.32638914 0.53958465 -389.15401 0 1254200 -389.15401 -389.15401 0.0091203105 0.022883528 0.032213461 -0.027736057 -389.15401 0 1254300 -389.15401 -389.15401 0.0069374857 0.003447862 0.0073897056 0.0099748896 -389.15401 0 1254400 -389.15401 -389.15401 5.7657841e-05 0.00012854013 -0.00010751464 0.00015194803 -389.15401 0 1254500 -389.15401 -389.15401 2.3178243e-07 -6.8360715e-07 6.0661418e-06 -4.6871873e-06 -389.15401 0 1254600 -389.15401 -389.15401 -1.50334e-08 -1.921372e-08 -5.9082302e-08 3.3195822e-08 -389.15401 0 1254691 -389.15401 -389.15401 8.9403801e-10 -1.7311366e-09 6.8815854e-10 3.7250921e-09 -389.15401 0 Loop time of 0.821223 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 = -389.153083038 -389.154012736 -389.154012736 Force two-norm initial, final = 0.378694 6.43136e-12 Force max component initial, final = 0.361828 4.50914e-12 Final line search alpha, max atom move = 1 4.50914e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66488 | 0.66488 | 0.66488 | 0.0 | 80.96 Neigh | 0.04339 | 0.04339 | 0.04339 | 0.0 | 5.28 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 3.33 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.08439 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1254691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254691 -389.18953 -389.18953 -83.874137 82.980773 -0.069233818 -334.53395 -389.18953 0 1254700 -389.19043 -389.19043 -119.4408 -55.215301 -119.07764 -184.02944 -389.19043 0 1254800 -389.19086 -389.19086 6.0915263 18.608889 5.5789447 -5.9132549 -389.19086 0 1254900 -389.19087 -389.19087 -3.1651847 -5.4401485 -2.6093094 -1.4460962 -389.19087 0 1255000 -389.19087 -389.19087 -0.4656669 -1.1943033 0.71538905 -0.91808647 -389.19087 0 1255100 -389.19087 -389.19087 0.011077296 0.20555024 -0.16291524 -0.009403113 -389.19087 0 1255200 -389.19087 -389.19087 0.0012911162 0.018482789 -0.0032207952 -0.011388645 -389.19087 0 1255280 -389.19087 -389.19087 0.015554861 0.0024377403 0.020811584 0.023415257 -389.19087 0 Loop time of 0.550418 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 = -389.189533312 -389.190868863 -389.190868863 Force two-norm initial, final = 0.437458 4.055e-05 Force max component initial, final = 0.404868 2.83391e-05 Final line search alpha, max atom move = 1 2.83391e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43568 | 0.43568 | 0.43568 | 0.0 | 79.15 Neigh | 0.040169 | 0.040169 | 0.040169 | 0.0 | 7.30 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.40 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.05504 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 88 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 : 1255280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255280 -389.23532 -389.23532 -73.198746 144.2803 0.95274809 -364.82929 -389.23532 0 1255300 -389.23683 -389.23683 -15.742249 -77.236057 0.1639049 29.845405 -389.23683 0 1255400 -389.23714 -389.23714 -9.8219887 -10.335835 -18.107572 -1.0225593 -389.23714 0 1255500 -389.23715 -389.23715 -0.73355155 -0.59137189 2.625092 -4.2343748 -389.23715 0 1255600 -389.23715 -389.23715 -0.36822196 -0.3239853 -0.73189249 -0.048788097 -389.23715 0 1255700 -389.23715 -389.23715 0.0063183661 0.015758547 0.0067631653 -0.0035666144 -389.23715 0 1255790 -389.23715 -389.23715 0.00023424385 0.0006311886 -0.00011662289 0.00018816584 -389.23715 0 Loop time of 0.486496 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235324044 -389.237151402 -389.237151402 Force two-norm initial, final = 0.50026 8.76508e-07 Force max component initial, final = 0.441448 7.63537e-07 Final line search alpha, max atom move = 1 7.63537e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37899 | 0.37899 | 0.37899 | 0.0 | 77.90 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 8.73 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 3.46 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.04749 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 94 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 : 1255790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255790 -389.28934 -389.28934 -109.28995 117.92994 -15.244748 -430.55505 -389.28934 0 1255800 -389.29129 -389.29129 98.589664 422.21502 -19.354259 -107.09177 -389.29129 0 1255900 -389.29198 -389.29198 -12.726468 -32.973847 -16.743375 11.537817 -389.29198 0 1256000 -389.292 -389.292 -2.8267862 -2.4270578 4.5824065 -10.635707 -389.292 0 1256100 -389.292 -389.292 -0.20542721 -0.32971667 -0.046660395 -0.23990455 -389.292 0 1256200 -389.292 -389.292 -0.1761403 -0.097120809 -0.2365305 -0.19476958 -389.292 0 1256279 -389.292 -389.292 -0.0017774012 0.0067068847 -0.0083730166 -0.0036660719 -389.292 0 Loop time of 0.505138 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289338546 -389.291995726 -389.291995726 Force two-norm initial, final = 0.572488 1.37926e-05 Force max component initial, final = 0.520874 1.01271e-05 Final line search alpha, max atom move = 1 1.01271e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37653 | 0.37653 | 0.37653 | 0.0 | 74.54 Neigh | 0.062783 | 0.062783 | 0.062783 | 0.0 | 12.43 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 3.54 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04724 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 137 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 : 1256279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256279 -389.35227 -389.35227 -168.49701 69.815347 -32.927831 -542.37853 -389.35227 0 1256300 -389.35552 -389.35552 -31.336472 -87.36851 48.998459 -55.639366 -389.35552 0 1256400 -389.35613 -389.35613 -5.2682246 -5.5676871 9.5065536 -19.74354 -389.35613 0 1256500 -389.35616 -389.35616 -0.13071048 -0.13215694 0.38685637 -0.64683088 -389.35616 0 1256600 -389.35616 -389.35616 0.58907582 0.65530568 0.51155314 0.60036865 -389.35616 0 1256700 -389.35616 -389.35616 0.014082536 0.01624175 0.018478693 0.0075271654 -389.35616 0 1256733 -389.35616 -389.35616 0.011514323 -0.0031912797 0.014411633 0.023322617 -389.35616 0 Loop time of 0.437979 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 = -389.352266522 -389.356161416 -389.356161416 Force two-norm initial, final = 0.698108 4.06657e-05 Force max component initial, final = 0.655982 2.82081e-05 Final line search alpha, max atom move = 1 2.82081e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33106 | 0.33106 | 0.33106 | 0.0 | 75.59 Neigh | 0.048985 | 0.048985 | 0.048985 | 0.0 | 11.18 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 3.53 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04185 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256733 -389.42436 -389.42436 -224.43447 50.802114 -41.735994 -682.36952 -389.42436 0 1256800 -389.42957 -389.42957 -3.4801763 -9.7765918 1.8709153 -2.5348524 -389.42957 0 1256900 -389.42973 -389.42973 3.0018298 3.5747609 3.4360798 1.9946486 -389.42973 0 1257000 -389.42974 -389.42974 1.6081464 3.2525586 3.2422764 -1.6703959 -389.42974 0 1257100 -389.42974 -389.42974 -0.16960801 0.12526551 -0.2315046 -0.40258494 -389.42974 0 1257200 -389.42974 -389.42974 -0.77694091 -0.62178668 -1.1911361 -0.51789998 -389.42974 0 1257300 -389.42974 -389.42974 -0.37554817 -0.34671404 -0.32576088 -0.4541696 -389.42974 0 1257400 -389.42974 -389.42974 -0.0108117 0.090990688 0.016187633 -0.13961342 -389.42974 0 1257500 -389.42974 -389.42974 0.061354088 -0.050641117 0.083162894 0.15154049 -389.42974 0 1257600 -389.42974 -389.42974 5.7477779e-05 0.0013944622 0.0004338772 -0.0016559061 -389.42974 0 1257601 -389.42974 -389.42974 1.4231802e-05 -2.5029097e-05 -2.0664381e-05 8.8388883e-05 -389.42974 0 Loop time of 0.824264 on 1 procs for 868 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 = -389.424355939 -389.429737486 -389.429737486 Force two-norm initial, final = 0.863919 5.64436e-07 Force max component initial, final = 0.824989 1.44037e-07 Final line search alpha, max atom move = 1 1.44037e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66451 | 0.66451 | 0.66451 | 0.0 | 80.62 Neigh | 0.048576 | 0.048576 | 0.048576 | 0.0 | 5.89 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 3.26 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.08303 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 116 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 : 1257601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257601 -389.5037 -389.5037 -256.32978 50.479068 -44.913136 -774.55527 -389.5037 0 1257700 -389.50984 -389.50984 -22.021311 -24.98336 -24.886381 -16.194193 -389.50984 0 1257800 -389.50987 -389.50987 -2.5887475 4.0763761 -4.7475275 -7.0950909 -389.50987 0 1257900 -389.50987 -389.50987 -0.44501541 -0.52755981 -0.41096633 -0.39652009 -389.50987 0 1258000 -389.50987 -389.50987 0.13357317 0.088958794 0.052464761 0.25929594 -389.50987 0 1258100 -389.50987 -389.50987 0.18786679 0.21422924 0.037566156 0.31180496 -389.50987 0 1258200 -389.50987 -389.50987 0.19169796 0.085917626 0.23177777 0.25739847 -389.50987 0 1258300 -389.50987 -389.50987 0.10529625 0.12553167 0.15363295 0.036724137 -389.50987 0 1258400 -389.50987 -389.50987 -0.032919246 -0.04712198 -0.03036163 -0.021274127 -389.50987 0 1258500 -389.50987 -389.50987 -3.7398233e-05 -3.238399e-05 -4.0843857e-05 -3.8966852e-05 -389.50987 0 1258600 -389.50987 -389.50987 -2.706878e-06 2.3200677e-06 -6.2708539e-06 -4.1698478e-06 -389.50987 0 1258700 -389.50987 -389.50987 2.7921755e-08 2.8517079e-08 5.6862125e-08 -1.6139396e-09 -389.50987 0 1258714 -389.50987 -389.50987 6.0407161e-08 -1.2076763e-07 3.6741693e-07 -6.5427813e-08 -389.50987 0 Loop time of 1.01605 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503700127 -389.509868339 -389.509868339 Force two-norm initial, final = 0.973446 4.80701e-10 Force max component initial, final = 0.935995 4.43781e-10 Final line search alpha, max atom move = 1 4.43781e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83512 | 0.83512 | 0.83512 | 0.0 | 82.19 Neigh | 0.043618 | 0.043618 | 0.043618 | 0.0 | 4.29 Comm | 0.032629 | 0.032629 | 0.032629 | 0.0 | 3.21 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.13 Other | | 0.1031 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1258714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258714 -389.58308 -389.58308 -238.01718 55.426744 -39.388565 -730.08973 -389.58308 0 1258800 -389.58812 -389.58812 6.3597785 10.199909 12.817156 -3.937729 -389.58812 0 1258900 -389.5882 -389.5882 -2.0339456 -0.24104543 -2.588304 -3.2724872 -389.5882 0 1259000 -389.5882 -389.5882 0.080838114 -1.0536936 0.73410587 0.56210209 -389.5882 0 1259100 -389.5882 -389.5882 -0.59026892 -0.72122466 -0.63388994 -0.41569217 -389.5882 0 1259200 -389.5882 -389.5882 -0.004407694 -0.0044820049 -0.0029719843 -0.0057690928 -389.5882 0 1259300 -389.5882 -389.5882 -9.9865563e-05 -0.00016363612 -5.288405e-05 -8.3076524e-05 -389.5882 0 1259400 -389.5882 -389.5882 -2.9959838e-07 -1.3715403e-06 2.4515029e-06 -1.9787577e-06 -389.5882 0 1259500 -389.5882 -389.5882 6.801839e-09 3.3135374e-09 3.2933872e-09 1.3798592e-08 -389.5882 0 1259574 -389.5882 -389.5882 1.9841567e-09 1.9098211e-09 2.1179521e-09 1.9246968e-09 -389.5882 0 Loop time of 0.832063 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 = -389.583077123 -389.588200762 -389.588200762 Force two-norm initial, final = 0.917447 6.08003e-12 Force max component initial, final = 0.881815 2.55708e-12 Final line search alpha, max atom move = 1 2.55708e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66191 | 0.66191 | 0.66191 | 0.0 | 79.55 Neigh | 0.059097 | 0.059097 | 0.059097 | 0.0 | 7.10 Comm | 0.027523 | 0.027523 | 0.027523 | 0.0 | 3.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.13 Other | | 0.08231 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259574 -389.64893 -389.64893 -177.96635 49.310356 -19.198912 -564.01049 -389.64893 0 1259600 -389.65157 -389.65157 61.25745 84.82969 47.296728 51.645933 -389.65157 0 1259700 -389.65187 -389.65187 6.1042268 2.945281 9.8021479 5.5652515 -389.65187 0 1259800 -389.65188 -389.65188 -2.140242 -1.0918214 -3.456979 -1.8719256 -389.65188 0 1259900 -389.65188 -389.65188 -0.47333198 -0.89729509 -0.35410833 -0.16859253 -389.65188 0 1260000 -389.65188 -389.65188 -0.0069605242 -0.0069047134 -0.0069731957 -0.0070036636 -389.65188 0 1260100 -389.65188 -389.65188 1.3366678e-05 -0.00014695519 -0.00038497081 0.00057202604 -389.65188 0 1260200 -389.65188 -389.65188 -7.8564925e-07 -5.2328552e-06 9.8273341e-06 -6.9514266e-06 -389.65188 0 1260300 -389.65188 -389.65188 3.1073515e-10 1.0528373e-06 4.9281069e-07 -1.5447158e-06 -389.65188 0 1260302 -389.65188 -389.65188 1.8305456e-07 1.6192027e-07 2.0646367e-07 1.8077975e-07 -389.65188 0 Loop time of 0.668063 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648928634 -389.651878067 -389.651878067 Force two-norm initial, final = 0.70991 4.30365e-10 Force max component initial, final = 0.680939 2.49202e-10 Final line search alpha, max atom move = 1 2.49202e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54283 | 0.54283 | 0.54283 | 0.0 | 81.25 Neigh | 0.035445 | 0.035445 | 0.035445 | 0.0 | 5.31 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 3.23 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.03 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.13 Other | | 0.06719 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1260302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260302 -389.68748 -389.68748 -108.50937 10.509004 6.5850821 -342.62218 -389.68748 0 1260400 -389.68845 -389.68845 -11.541072 8.4252035 -17.201583 -25.846837 -389.68845 0 1260500 -389.68846 -389.68846 1.3384607 1.930718 0.41544522 1.6692187 -389.68846 0 1260600 -389.68846 -389.68846 -1.0750577 -0.80752441 -1.7503348 -0.66731382 -389.68846 0 1260700 -389.68846 -389.68846 0.005211517 0.035621482 0.030074654 -0.050061585 -389.68846 0 1260800 -389.68846 -389.68846 0.00011798046 8.273654e-05 0.00013957054 0.00013163429 -389.68846 0 1260900 -389.68846 -389.68846 8.8185016e-07 1.2841965e-06 4.859521e-07 8.7540189e-07 -389.68846 0 1261000 -389.68846 -389.68846 -5.4507e-08 -3.5704487e-08 -3.5263159e-08 -9.2553355e-08 -389.68846 0 1261025 -389.68846 -389.68846 1.3660173e-09 1.7035063e-09 4.9936467e-09 -2.599101e-09 -389.68846 0 Loop time of 0.675853 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 = -389.687479662 -389.688462862 -389.688462862 Force two-norm initial, final = 0.428486 1.07649e-11 Force max component initial, final = 0.41354 6.02632e-12 Final line search alpha, max atom move = 1 6.02632e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 80.11 Neigh | 0.042503 | 0.042503 | 0.042503 | 0.0 | 6.29 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.06849 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 90 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 : 1261025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261025 -389.69049 -389.69049 -45.663613 -60.505656 25.638643 -102.12383 -389.69049 0 1261100 -389.69053 -389.69053 0.35309047 3.7352711 -3.4475638 0.77156408 -389.69053 0 1261200 -389.69054 -389.69054 0.0097985892 -0.0091436383 -0.15891272 0.19745212 -389.69054 0 1261300 -389.69054 -389.69054 -0.0013235369 -0.0014664971 -0.00064917099 -0.0018549427 -389.69054 0 1261322 -389.69054 -389.69054 0.0068974499 0.011989902 0.0094972701 -0.00079482206 -389.69054 0 Loop time of 0.28025 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.690493 -389.690535146 -389.690535146 Force two-norm initial, final = 0.147363 1.853e-05 Force max component initial, final = 0.123243 1.44691e-05 Final line search alpha, max atom move = 1 1.44691e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23302 | 0.23302 | 0.23302 | 0.0 | 83.15 Neigh | 0.0086522 | 0.0086522 | 0.0086522 | 0.0 | 3.09 Comm | 0.0089073 | 0.0089073 | 0.0089073 | 0.0 | 3.18 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.13 Other | | 0.02922 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1261322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261322 -389.65762 -389.65762 15.166463 -138.34734 33.165506 150.68122 -389.65762 0 1261400 -389.65804 -389.65804 -2.0686098 -1.6455502 0.50035314 -5.0606324 -389.65804 0 1261500 -389.65805 -389.65805 0.22649695 -0.34825318 1.0292575 -0.0015134512 -389.65805 0 1261600 -389.65805 -389.65805 0.21854885 0.0013672502 0.59765873 0.056620576 -389.65805 0 1261700 -389.65805 -389.65805 0.069321271 -0.096447525 -0.1027009 0.40711224 -389.65805 0 1261800 -389.65805 -389.65805 -0.00046443024 -0.00093232752 0.00042512441 -0.00088608761 -389.65805 0 1261900 -389.65805 -389.65805 -4.7399443e-05 -3.2835548e-05 -5.7029486e-05 -5.2333296e-05 -389.65805 0 1262000 -389.65805 -389.65805 -1.0569766e-07 6.9518787e-07 -3.8115839e-07 -6.3112246e-07 -389.65805 0 1262093 -389.65805 -389.65805 -1.6100662e-09 2.2901117e-09 1.1393642e-09 -8.2596744e-09 -389.65805 0 Loop time of 0.693172 on 1 procs for 771 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 = -389.657616759 -389.658047684 -389.658047684 Force two-norm initial, final = 0.265386 2.34317e-11 Force max component initial, final = 0.181833 9.96669e-12 Final line search alpha, max atom move = 1 9.96669e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57994 | 0.57994 | 0.57994 | 0.0 | 83.66 Neigh | 0.018953 | 0.018953 | 0.018953 | 0.0 | 2.73 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 3.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.14 Other | | 0.07148 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1262093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262093 -389.59602 -389.59602 86.668464 -185.64666 37.14694 408.50511 -389.59602 0 1262100 -389.59741 -389.59741 63.569425 -36.731397 62.048019 165.39165 -389.59741 0 1262200 -389.59797 -389.59797 0.92902726 3.8959798 2.3978097 -3.5067077 -389.59797 0 1262300 -389.59797 -389.59797 -0.0037074981 -1.020184 1.2426359 -0.23357438 -389.59797 0 1262400 -389.59797 -389.59797 -0.029469928 0.0052378798 -0.13123559 0.037587926 -389.59797 0 1262500 -389.59797 -389.59797 -0.041944743 -0.041287994 -0.030595191 -0.053951045 -389.59797 0 1262600 -389.59797 -389.59797 -0.0001514186 -3.116186e-05 -9.0362036e-05 -0.0003327319 -389.59797 0 1262700 -389.59797 -389.59797 -1.5376042e-06 7.1899473e-07 -5.5107698e-06 1.7896262e-07 -389.59797 0 1262800 -389.59797 -389.59797 -5.8510246e-08 -6.4934003e-08 -1.3877244e-07 2.8175708e-08 -389.59797 0 1262892 -389.59797 -389.59797 3.0987069e-08 2.6626715e-08 9.7020823e-08 -3.068633e-08 -389.59797 0 Loop time of 0.740652 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 = -389.59601632 -389.597970982 -389.597970982 Force two-norm initial, final = 0.572079 1.27953e-10 Force max component initial, final = 0.492979 1.17095e-10 Final line search alpha, max atom move = 1 1.17095e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61165 | 0.61165 | 0.61165 | 0.0 | 82.58 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 3.70 Comm | 0.023435 | 0.023435 | 0.023435 | 0.0 | 3.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.13 Other | | 0.07705 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1262892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262892 -389.51774 -389.51774 164.10419 -186.38061 43.304378 635.38879 -389.51774 0 1262900 -389.52067 -389.52067 197.2567 488.43461 -149.60359 252.93908 -389.52067 0 1263000 -389.52165 -389.52165 -0.66035256 -0.54043983 -0.68380158 -0.75681628 -389.52165 0 1263100 -389.52167 -389.52167 -1.0032009 -1.3998838 -0.59073977 -1.0189792 -389.52167 0 1263200 -389.52167 -389.52167 -0.12311127 0.39424945 0.063783865 -0.82736711 -389.52167 0 1263300 -389.52167 -389.52167 -0.15935397 -0.23003541 -0.020227549 -0.22779896 -389.52167 0 1263400 -389.52167 -389.52167 0.0019047595 0.03291837 -0.017453174 -0.0097509176 -389.52167 0 1263500 -389.52167 -389.52167 7.5177024e-05 0.0011950834 0.00092985229 -0.0018994046 -389.52167 0 1263513 -389.52167 -389.52167 -0.00030129197 0.00055093191 0.0011728799 -0.0026276878 -389.52167 0 Loop time of 0.587555 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517742698 -389.521671933 -389.521671933 Force two-norm initial, final = 0.837455 3.6617e-06 Force max component initial, final = 0.766899 3.17125e-06 Final line search alpha, max atom move = 1 3.17125e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47448 | 0.47448 | 0.47448 | 0.0 | 80.75 Neigh | 0.034158 | 0.034158 | 0.034158 | 0.0 | 5.81 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 3.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.13 Other | | 0.05891 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1263513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263513 -389.43586 -389.43586 230.77469 -145.03714 55.047028 782.31418 -389.43586 0 1263600 -389.44117 -389.44117 12.825099 4.689102 5.5644709 28.221723 -389.44117 0 1263700 -389.44128 -389.44128 0.43868121 2.6388537 -2.5340886 1.2112786 -389.44128 0 1263800 -389.44128 -389.44128 -1.3049999 -0.61080389 -1.5436553 -1.7605404 -389.44128 0 1263900 -389.44128 -389.44128 -0.98429979 -0.60220987 -1.6285481 -0.72214142 -389.44128 0 1264000 -389.44128 -389.44128 9.4302549e-07 -0.041808458 -0.059844602 0.10165589 -389.44128 0 1264100 -389.44128 -389.44128 0.0021689784 0.020689218 -0.034153858 0.019971576 -389.44128 0 1264200 -389.44128 -389.44128 -0.0030564941 0.064082901 -0.017388675 -0.055863708 -389.44128 0 1264215 -389.44128 -389.44128 0.0035215318 0.014268051 -0.0083597172 0.0046562615 -389.44128 0 Loop time of 0.686426 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 = -389.435862894 -389.441281811 -389.441281811 Force two-norm initial, final = 1.00231 2.42116e-05 Force max component initial, final = 0.944509 1.72353e-05 Final line search alpha, max atom move = 1 1.72353e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54121 | 0.54121 | 0.54121 | 0.0 | 78.84 Neigh | 0.052744 | 0.052744 | 0.052744 | 0.0 | 7.68 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 3.38 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.12 Other | | 0.06832 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1264215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264215 -389.36084 -389.36084 267.68395 -84.811678 67.732622 820.13092 -389.36084 0 1264300 -389.36652 -389.36652 -21.497321 16.568808 -17.276356 -63.784416 -389.36652 0 1264400 -389.3666 -389.3666 -2.6289056 -8.4052594 0.66658564 -0.14804309 -389.3666 0 1264500 -389.3666 -389.3666 -1.0570342 2.1457333 -3.4197742 -1.8970617 -389.3666 0 1264600 -389.3666 -389.3666 -0.045483048 0.31814581 -0.40449409 -0.050100856 -389.3666 0 1264700 -389.3666 -389.3666 0.038229361 0.019691505 -0.048491581 0.14348816 -389.3666 0 1264800 -389.3666 -389.3666 0.11090537 0.34892603 -0.18655574 0.17034581 -389.3666 0 1264900 -389.3666 -389.3666 0.013176685 0.072757043 -0.070792002 0.037565012 -389.3666 0 1264991 -389.3666 -389.3666 0.0001909886 0.00071370308 0.00015012913 -0.00029086642 -389.3666 0 Loop time of 0.73859 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360839303 -389.366604721 -389.366604721 Force two-norm initial, final = 1.03779 2.66022e-06 Force max component initial, final = 0.990571 8.6249e-07 Final line search alpha, max atom move = 1 8.6249e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58057 | 0.58057 | 0.58057 | 0.0 | 78.61 Neigh | 0.059551 | 0.059551 | 0.059551 | 0.0 | 8.06 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 3.36 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.12 Other | | 0.07265 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 131 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 : 1264991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264991 -389.29856 -389.29856 269.24512 -37.384216 67.987339 777.13224 -389.29856 0 1265000 -389.30227 -389.30227 -163.42591 -68.284456 -228.06037 -193.93291 -389.30227 0 1265100 -389.30364 -389.30364 -2.9601031 -7.7212091 -6.4157811 5.2566809 -389.30364 0 1265200 -389.30366 -389.30366 0.038539817 -0.044118338 0.19175879 -0.032020999 -389.30366 0 1265300 -389.30366 -389.30366 -0.13000891 -0.031429807 -0.09314162 -0.2654553 -389.30366 0 1265400 -389.30366 -389.30366 0.00066850052 0.0038059813 -0.0047269538 0.002926474 -389.30366 0 1265500 -389.30366 -389.30366 -0.00019894319 -0.00012309911 -0.00028990282 -0.00018382765 -389.30366 0 1265600 -389.30366 -389.30366 -3.9808607e-07 7.7518726e-06 1.4736357e-06 -1.0419766e-05 -389.30366 0 1265652 -389.30366 -389.30366 9.2078289e-09 -2.1010309e-09 -9.3269604e-09 3.9051478e-08 -389.30366 0 Loop time of 0.646975 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29855793 -389.303664014 -389.303664014 Force two-norm initial, final = 0.978353 2.77877e-10 Force max component initial, final = 0.939082 5.60568e-11 Final line search alpha, max atom move = 1 5.60568e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50613 | 0.50613 | 0.50613 | 0.0 | 78.23 Neigh | 0.054074 | 0.054074 | 0.054074 | 0.0 | 8.36 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 3.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.13 Other | | 0.06376 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1265652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265652 -389.2505 -389.2505 223.62484 -45.720867 47.441293 669.1541 -389.2505 0 1265700 -389.25405 -389.25405 -43.396941 -26.805557 -36.591478 -66.793787 -389.25405 0 1265800 -389.25423 -389.25423 0.55548552 2.7905315 -2.6006731 1.4765982 -389.25423 0 1265900 -389.25423 -389.25423 0.14281484 0.21252622 0.10810229 0.10781601 -389.25423 0 1266000 -389.25423 -389.25423 -0.029373132 -0.074335049 -0.019802251 0.0060179034 -389.25423 0 1266100 -389.25423 -389.25423 3.5722824e-05 -3.1629195e-06 6.1367011e-05 4.896438e-05 -389.25423 0 1266200 -389.25423 -389.25423 5.3272421e-07 7.4933694e-06 1.0714772e-05 -1.6609969e-05 -389.25423 0 1266300 -389.25423 -389.25423 -1.7680862e-08 -1.0059209e-08 -3.151298e-08 -1.1470399e-08 -389.25423 0 1266342 -389.25423 -389.25423 -2.5536654e-08 -2.3920539e-08 -1.9518844e-08 -3.317058e-08 -389.25423 0 Loop time of 0.629125 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25050073 -389.254231767 -389.254231767 Force two-norm initial, final = 0.841257 7.13695e-11 Force max component initial, final = 0.808989 4.01019e-11 Final line search alpha, max atom move = 1 4.01019e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 80.94 Neigh | 0.033499 | 0.033499 | 0.033499 | 0.0 | 5.32 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 3.32 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.06461 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1266342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266342 -389.21477 -389.21477 161.24339 -65.617091 19.993406 529.35385 -389.21477 0 1266400 -389.21698 -389.21698 -24.884894 -19.357692 -32.315127 -22.981863 -389.21698 0 1266500 -389.21708 -389.21708 2.6715997 0.31788048 6.8137517 0.88316703 -389.21708 0 1266600 -389.21708 -389.21708 -0.32793965 0.89162633 -1.603237 -0.27220828 -389.21708 0 1266700 -389.21709 -389.21709 0.00074303427 -0.0012342168 0.014258028 -0.010794708 -389.21709 0 1266800 -389.21709 -389.21709 -0.0044441367 -0.026451596 -0.0072007465 0.020319932 -389.21709 0 1266900 -389.21709 -389.21709 -6.2727399e-06 -1.0399511e-05 -2.3434432e-05 1.5015723e-05 -389.21709 0 1267000 -389.21709 -389.21709 -8.4434261e-06 -1.2705441e-05 -7.5720444e-06 -5.0527929e-06 -389.21709 0 1267100 -389.21709 -389.21709 -3.3851446e-07 -1.1770564e-07 -2.3418661e-07 -6.6365114e-07 -389.21709 0 1267155 -389.21709 -389.21709 5.6439703e-10 -8.5875834e-11 3.3016836e-10 1.4488986e-09 -389.21709 0 Loop time of 0.730249 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 = -389.214765072 -389.21708531 -389.21708531 Force two-norm initial, final = 0.66741 4.5005e-12 Force max component initial, final = 0.640232 1.75233e-12 Final line search alpha, max atom move = 1 1.75233e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 80.95 Neigh | 0.039555 | 0.039555 | 0.039555 | 0.0 | 5.42 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.32 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.13 Other | | 0.07417 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267155 -389.19029 -389.19029 130.22201 -11.862678 5.732378 396.79633 -389.19029 0 1267200 -389.19155 -389.19155 3.4330939 -0.66501096 7.4976082 3.4666845 -389.19155 0 1267300 -389.19161 -389.19161 -4.2839505 -1.2135767 -10.084839 -1.5534363 -389.19161 0 1267400 -389.19161 -389.19161 0.362047 0.88205881 0.66021931 -0.45613713 -389.19161 0 1267500 -389.19161 -389.19161 0.99989551 1.6572025 0.21832806 1.124156 -389.19161 0 1267600 -389.19161 -389.19161 -0.010814927 0.074988555 0.05532966 -0.162763 -389.19161 0 1267700 -389.19161 -389.19161 -0.00024365259 0.0020111317 0.0038537122 -0.0065958016 -389.19161 0 1267800 -389.19161 -389.19161 -0.020190014 -0.028083689 -0.019766298 -0.012720057 -389.19161 0 1267900 -389.19161 -389.19161 0.024733121 0.035000547 0.040069769 -0.00087095361 -389.19161 0 1268000 -389.19161 -389.19161 1.0315932e-05 1.1351869e-05 1.3825765e-05 5.7701617e-06 -389.19161 0 1268042 -389.19161 -389.19161 1.0696747e-06 1.3487663e-06 3.9720231e-06 -2.1117654e-06 -389.19161 0 Loop time of 0.820108 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 = -389.190285136 -389.191613081 -389.191613081 Force two-norm initial, final = 0.497154 6.01709e-09 Force max component initial, final = 0.480052 4.80662e-09 Final line search alpha, max atom move = 1 4.80662e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67116 | 0.67116 | 0.67116 | 0.0 | 81.84 Neigh | 0.036617 | 0.036617 | 0.036617 | 0.0 | 4.46 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 3.24 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.13 Other | | 0.08453 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1268042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268042 -389.17727 -389.17727 114.21783 74.912331 0.54479741 267.19636 -389.17727 0 1268100 -389.1779 -389.1779 0.18713244 -0.35901821 1.6238315 -0.70341601 -389.1779 0 1268200 -389.17791 -389.17791 0.80136212 0.1256401 1.9017647 0.37668159 -389.17791 0 1268300 -389.17791 -389.17791 -1.2222165 0.11175843 -1.7100283 -2.0683796 -389.17791 0 1268400 -389.17791 -389.17791 -0.010886438 -0.05206405 -0.035055503 0.054460239 -389.17791 0 1268500 -389.17791 -389.17791 0.00026293927 -0.0023220403 -0.0020842588 0.0051951169 -389.17791 0 1268600 -389.17791 -389.17791 0.00076027077 0.0009881174 0.00036376662 0.00092892827 -389.17791 0 1268700 -389.17791 -389.17791 4.0888658e-06 3.0456746e-06 5.345852e-06 3.8750707e-06 -389.17791 0 1268800 -389.17791 -389.17791 5.4906668e-08 -1.1251653e-07 2.4150293e-08 2.5308624e-07 -389.17791 0 1268826 -389.17791 -389.17791 9.2496327e-08 -1.4737326e-08 1.2847412e-07 1.6375218e-07 -389.17791 0 Loop time of 0.709561 on 1 procs for 784 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177270749 -389.177908612 -389.177908612 Force two-norm initial, final = 0.347616 2.53898e-10 Force max component initial, final = 0.323335 1.98162e-10 Final line search alpha, max atom move = 1 1.98162e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58659 | 0.58659 | 0.58659 | 0.0 | 82.67 Neigh | 0.026137 | 0.026137 | 0.026137 | 0.0 | 3.68 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 3.18 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.13 Other | | 0.07322 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1268826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268826 -389.17367 -389.17367 63.965312 77.606209 -6.4491933 120.73892 -389.17367 0 1268900 -389.17382 -389.17382 0.90823491 -3.2439657 9.7056763 -3.7370058 -389.17382 0 1269000 -389.17382 -389.17382 1.7593141 0.59152356 4.0042136 0.68220519 -389.17382 0 1269100 -389.17383 -389.17383 -0.70022333 0.88690052 -2.1556474 -0.83192314 -389.17383 0 1269200 -389.17383 -389.17383 -0.35236388 -0.23237271 -0.51303124 -0.31168768 -389.17383 0 1269300 -389.17383 -389.17383 -0.050894781 -0.092220481 0.0098937667 -0.070357629 -389.17383 0 1269400 -389.17383 -389.17383 -0.00056595186 7.4406704e-05 -0.00031560207 -0.0014566602 -389.17383 0 1269500 -389.17383 -389.17383 -0.001018752 -0.00033180359 -0.0015598516 -0.0011646008 -389.17383 0 1269600 -389.17383 -389.17383 -1.8823177e-08 2.2511734e-06 -2.3169674e-06 9.3244742e-09 -389.17383 0 1269700 -389.17383 -389.17383 -8.3894293e-09 5.0217359e-10 -1.0403551e-08 -1.5266911e-08 -389.17383 0 1269800 -389.17383 -389.17383 -2.0214364e-09 2.7693318e-09 -1.1214152e-08 2.380511e-09 -389.17383 0 1269847 -389.17383 -389.17383 2.6227111e-09 1.2434708e-09 2.9558851e-09 3.6687775e-09 -389.17383 0 Loop time of 0.915445 on 1 procs for 1021 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173674567 -389.173825891 -389.173825891 Force two-norm initial, final = 0.179593 7.00566e-12 Force max component initial, final = 0.146133 4.44052e-12 Final line search alpha, max atom move = 1 4.44052e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77186 | 0.77186 | 0.77186 | 0.0 | 84.32 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 1.83 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 3.14 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.13 Other | | 0.09665 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1269847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269847 -389.17606 -389.17606 -14.393539 2.7302483 -16.217671 -29.693193 -389.17606 0 1269900 -389.17606 -389.17606 -0.55223043 -2.7143932 0.26376865 0.79393326 -389.17606 0 1270000 -389.17606 -389.17606 -0.26661493 -1.4943588 0.27001488 0.42449914 -389.17606 0 1270100 -389.17606 -389.17606 0.21387789 -0.19855571 0.61498998 0.2251994 -389.17606 0 1270200 -389.17607 -389.17607 -0.025651473 1.1066501 0.1121701 -1.2957746 -389.17607 0 1270300 -389.17607 -389.17607 -0.008585872 -0.0080605473 -0.0075391993 -0.010157869 -389.17607 0 1270400 -389.17607 -389.17607 -4.2394483e-05 -5.804544e-05 -6.2427539e-05 -6.7104686e-06 -389.17607 0 1270500 -389.17607 -389.17607 -4.8987303e-08 1.4226529e-07 -1.3079843e-07 -1.5842877e-07 -389.17607 0 1270600 -389.17607 -389.17607 -4.1516357e-08 -3.3773988e-08 -2.4873377e-09 -8.8287746e-08 -389.17607 0 1270677 -389.17607 -389.17607 -8.5927979e-10 -1.4637404e-09 1.569663e-10 -1.2710653e-09 -389.17607 0 Loop time of 0.72131 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17606115 -389.176065037 -389.176065037 Force two-norm initial, final = 0.0413364 3.19391e-12 Force max component initial, final = 0.0359417 1.77172e-12 Final line search alpha, max atom move = 1 1.77172e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6178 | 0.6178 | 0.6178 | 0.0 | 85.65 Neigh | 0.0025499 | 0.0025499 | 0.0025499 | 0.0 | 0.35 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 3.08 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.14 Other | | 0.0776 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270677 -389.18464 -389.18464 -84.584538 -64.576841 -23.456585 -165.72019 -389.18464 0 1270700 -389.18483 -389.18483 6.3883083 3.317498 -0.98115445 16.828581 -389.18483 0 1270800 -389.18487 -389.18487 1.5266678 2.0400293 0.61909002 1.9208841 -389.18487 0 1270900 -389.18487 -389.18487 1.0233935 1.292376 0.534643 1.2431614 -389.18487 0 1271000 -389.18487 -389.18487 1.0771848 1.2996072 1.0826163 0.84933086 -389.18487 0 1271100 -389.18487 -389.18487 0.0072659092 0.055541041 -0.073756352 0.040013039 -389.18487 0 1271200 -389.18487 -389.18487 0.011729318 -0.0023614641 0.0090617101 0.028487708 -389.18487 0 1271300 -389.18487 -389.18487 0.021154645 0.0021402213 0.029306455 0.032017258 -389.18487 0 1271400 -389.18487 -389.18487 -0.0023541845 0.0013921378 -0.00017559156 -0.0082790997 -389.18487 0 1271500 -389.18487 -389.18487 -9.1620642e-06 -1.0141533e-05 -9.5747513e-06 -7.7699082e-06 -389.18487 0 1271600 -389.18487 -389.18487 -4.5780799e-08 -1.8676766e-07 8.0990321e-08 -3.1565059e-08 -389.18487 0 1271663 -389.18487 -389.18487 8.3040995e-10 2.2299682e-10 3.8771063e-10 1.8805224e-09 -389.18487 0 Loop time of 0.854128 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184640901 -389.184873197 -389.184873197 Force two-norm initial, final = 0.222958 5.66843e-12 Force max component initial, final = 0.20059 2.27613e-12 Final line search alpha, max atom move = 1 2.27613e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69934 | 0.69934 | 0.69934 | 0.0 | 81.88 Neigh | 0.039274 | 0.039274 | 0.039274 | 0.0 | 4.60 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 3.25 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.13 Other | | 0.08646 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1271663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271663 -389.20292 -389.20292 -115.25556 -50.9511 -23.873348 -270.94222 -389.20292 0 1271700 -389.20357 -389.20357 -6.22634 21.482891 -6.9866316 -33.17528 -389.20357 0 1271800 -389.20361 -389.20361 2.2230762 1.5927619 2.7513724 2.3250942 -389.20361 0 1271900 -389.20361 -389.20361 -0.0011437018 0.56965306 -0.3038953 -0.26918886 -389.20361 0 1272000 -389.20362 -389.20362 -0.45288987 -0.25978442 -0.63415369 -0.4647315 -389.20362 0 1272100 -389.20362 -389.20362 0.031996441 -0.013186676 0.057814853 0.051361145 -389.20362 0 1272200 -389.20362 -389.20362 0.0021375559 0.0025062155 0.0013133005 0.0025931516 -389.20362 0 1272204 -389.20362 -389.20362 0.0011294217 0.0012405583 0.004230675 -0.0020829681 -389.20362 0 Loop time of 0.503265 on 1 procs for 541 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202923587 -389.203615169 -389.203615169 Force two-norm initial, final = 0.346656 6.02198e-06 Force max component initial, final = 0.327909 5.11916e-06 Final line search alpha, max atom move = 1 5.11916e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39647 | 0.39647 | 0.39647 | 0.0 | 78.78 Neigh | 0.038977 | 0.038977 | 0.038977 | 0.0 | 7.74 Comm | 0.016853 | 0.016853 | 0.016853 | 0.0 | 3.35 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.13 Other | | 0.05019 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1272204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272204 -389.23252 -389.23252 -101.01774 42.410393 -19.889987 -325.57364 -389.23252 0 1272300 -389.23362 -389.23362 -6.9483303 -4.5866263 -15.974512 -0.28385293 -389.23362 0 1272400 -389.23365 -389.23365 -0.32904554 -0.32330437 0.87838584 -1.5422181 -389.23365 0 1272500 -389.23365 -389.23365 0.0053044864 -0.023346167 0.019158301 0.020101325 -389.23365 0 1272600 -389.23365 -389.23365 -0.0072355691 0.063323342 0.0056544526 -0.090684502 -389.23365 0 1272700 -389.23365 -389.23365 -5.8973978e-06 -3.9057875e-06 -7.0019096e-06 -6.7844962e-06 -389.23365 0 1272800 -389.23365 -389.23365 -2.7201851e-07 1.1822188e-07 -6.675445e-07 -2.6673291e-07 -389.23365 0 1272900 -389.23365 -389.23365 -3.5077624e-09 2.0732259e-09 -1.2309996e-08 -2.8651688e-10 -389.23365 0 1272919 -389.23365 -389.23365 2.6472472e-08 -5.5418181e-08 3.0594847e-08 1.0424075e-07 -389.23365 0 Loop time of 0.656897 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232518027 -389.233647046 -389.233647046 Force two-norm initial, final = 0.41524 1.48457e-10 Force max component initial, final = 0.39395 1.26135e-10 Final line search alpha, max atom move = 1 1.26135e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52451 | 0.52451 | 0.52451 | 0.0 | 79.85 Neigh | 0.043519 | 0.043519 | 0.043519 | 0.0 | 6.63 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 3.32 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.13 Other | | 0.06604 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1272919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272919 -389.27189 -389.27189 -92.960955 104.55249 -23.103432 -360.33192 -389.27189 0 1273000 -389.27347 -389.27347 -7.8986941 -21.283719 -2.436756 0.024392488 -389.27347 0 1273100 -389.2735 -389.2735 0.34768309 -0.075239031 -2.7009967 3.819285 -389.2735 0 1273200 -389.2735 -389.2735 -0.096894193 -0.043327574 -0.036688392 -0.21066661 -389.2735 0 1273300 -389.2735 -389.2735 -0.0031942458 -0.10997773 0.093415903 0.0069790943 -389.2735 0 1273400 -389.2735 -389.2735 0.0080418291 0.0088923245 0.010474428 0.004758735 -389.2735 0 1273491 -389.2735 -389.2735 -0.0021019926 -0.0021235274 -0.0054189559 0.0012365055 -389.2735 0 Loop time of 0.548206 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 = -389.271894276 -389.273500992 -389.273500992 Force two-norm initial, final = 0.477507 9.07586e-06 Force max component initial, final = 0.435922 6.55453e-06 Final line search alpha, max atom move = 1 6.55453e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42687 | 0.42687 | 0.42687 | 0.0 | 77.87 Neigh | 0.046983 | 0.046983 | 0.046983 | 0.0 | 8.57 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 3.45 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.11 Other | | 0.05469 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1273491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273491 -389.31994 -389.31994 -119.94747 90.474256 -39.143555 -411.17312 -389.31994 0 1273500 -389.32154 -389.32154 -210.42755 -163.40753 -248.18496 -219.69015 -389.32154 0 1273600 -389.32223 -389.32223 -4.0432222 -6.3240321 -6.6730235 0.86738896 -389.32223 0 1273700 -389.32224 -389.32224 0.10003966 -0.1048357 0.13296746 0.27198721 -389.32224 0 1273800 -389.32224 -389.32224 0.010308355 0.11922435 -0.05112789 -0.03717139 -389.32224 0 1273900 -389.32224 -389.32224 0.0010680168 0.0063986498 0.0062135289 -0.0094081283 -389.32224 0 1274000 -389.32224 -389.32224 -0.00021224767 -0.0014966971 0.00041353138 0.00044642273 -389.32224 0 1274100 -389.32224 -389.32224 1.8887492e-05 0.00021618999 -5.5806762e-05 -0.00010372075 -389.32224 0 1274200 -389.32224 -389.32224 8.0194703e-08 -1.0151589e-06 -3.7271604e-07 1.6284591e-06 -389.32224 0 1274300 -389.32224 -389.32224 -9.6968257e-09 -1.3648027e-08 -2.5608988e-09 -1.2881551e-08 -389.32224 0 1274400 -389.32224 -389.32224 3.9717672e-09 6.6484791e-09 7.0947065e-09 -1.8278838e-09 -389.32224 0 1274408 -389.32224 -389.32224 9.1485812e-10 -2.8308244e-09 -2.2397701e-09 7.8151689e-09 -389.32224 0 Loop time of 0.793744 on 1 procs for 917 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319935181 -389.322243751 -389.322243751 Force two-norm initial, final = 0.540854 1.06899e-11 Force max component initial, final = 0.497326 9.45284e-12 Final line search alpha, max atom move = 1 9.45284e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65367 | 0.65367 | 0.65367 | 0.0 | 82.35 Neigh | 0.032069 | 0.032069 | 0.032069 | 0.0 | 4.04 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 3.23 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.13 Other | | 0.08108 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1274408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274408 -389.37689 -389.37689 -160.44591 62.91644 -53.649367 -490.6048 -389.37689 0 1274500 -389.38007 -389.38007 -5.2763159 -0.13260995 -18.629235 2.9328969 -389.38007 0 1274600 -389.38013 -389.38013 -2.4639797 -6.0229097 -4.8473385 3.4783089 -389.38013 0 1274700 -389.38013 -389.38013 2.3897995 0.88591144 2.6394975 3.6439894 -389.38013 0 1274800 -389.38014 -389.38014 -0.42391723 -2.1433655 1.4153511 -0.54373727 -389.38014 0 1274900 -389.38014 -389.38014 -0.026986213 -0.087819614 0.038319951 -0.031458977 -389.38014 0 1275000 -389.38014 -389.38014 -0.016356926 0.017696725 -0.010797608 -0.055969893 -389.38014 0 1275100 -389.38014 -389.38014 -0.08199905 -0.026551081 -0.015783794 -0.20366227 -389.38014 0 1275200 -389.38014 -389.38014 -0.00021474401 0.00026466812 0.0010961188 -0.0020050189 -389.38014 0 1275300 -389.38014 -389.38014 -3.030583e-06 -1.5750207e-05 9.5817473e-07 5.700283e-06 -389.38014 0 1275379 -389.38014 -389.38014 5.2783594e-08 1.0426623e-07 1.7003946e-08 3.7080609e-08 -389.38014 0 Loop time of 0.841838 on 1 procs for 971 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376890473 -389.380135168 -389.380135168 Force two-norm initial, final = 0.635153 1.36669e-10 Force max component initial, final = 0.593248 1.26033e-10 Final line search alpha, max atom move = 1 1.26033e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68458 | 0.68458 | 0.68458 | 0.0 | 81.32 Neigh | 0.044966 | 0.044966 | 0.044966 | 0.0 | 5.34 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 3.25 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.13 Other | | 0.08365 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1275379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275379 -389.44235 -389.44235 -194.08078 68.821924 -55.810434 -595.25383 -389.44235 0 1275400 -389.44608 -389.44608 -22.019573 -68.622016 21.599083 -19.035786 -389.44608 0 1275500 -389.44664 -389.44664 1.6703682 4.2744531 -7.2827187 8.0193703 -389.44664 0 1275600 -389.44664 -389.44664 0.37865624 0.83501919 -0.18810362 0.48905315 -389.44664 0 1275700 -389.44664 -389.44664 0.58026953 0.40451682 0.43241043 0.90388133 -389.44664 0 1275800 -389.44664 -389.44664 0.095022754 0.25464046 -0.097540704 0.12796851 -389.44664 0 1275900 -389.44664 -389.44664 -0.0056860173 0.011299575 -0.0014582762 -0.026899351 -389.44664 0 1276000 -389.44664 -389.44664 -0.0016428074 -0.0033568852 0.0071810569 -0.008752594 -389.44664 0 1276100 -389.44664 -389.44664 0.00034498932 0.00037056653 0.00037836438 0.00028603705 -389.44664 0 1276130 -389.44664 -389.44664 2.5670769e-06 1.1435769e-05 -6.0662273e-06 2.3316886e-06 -389.44664 0 Loop time of 0.669926 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442346491 -389.446644024 -389.446644024 Force two-norm initial, final = 0.760764 1.80948e-08 Force max component initial, final = 0.719549 1.38171e-08 Final line search alpha, max atom move = 1 1.38171e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54072 | 0.54072 | 0.54072 | 0.0 | 80.71 Neigh | 0.038654 | 0.038654 | 0.038654 | 0.0 | 5.77 Comm | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.31 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.13 Other | | 0.06733 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 88 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 : 1276130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276130 -389.514 -389.514 -208.30022 92.056412 -47.634112 -669.32295 -389.514 0 1276200 -389.51871 -389.51871 -6.1022928 -20.921726 -4.6831224 7.2979705 -389.51871 0 1276300 -389.51886 -389.51886 -0.53349993 -2.3503362 0.76910487 -0.019268453 -389.51886 0 1276400 -389.51886 -389.51886 -0.36030217 -0.42271307 -0.1187336 -0.53945985 -389.51886 0 1276500 -389.51887 -389.51887 0.58156398 0.3323137 1.2311826 0.1811956 -389.51887 0 1276600 -389.51887 -389.51887 -0.0016470709 -0.008735891 0.010964644 -0.0071699656 -389.51887 0 1276700 -389.51887 -389.51887 -0.00020106325 -0.00014529623 -0.0015067556 0.001048862 -389.51887 0 1276800 -389.51887 -389.51887 -9.0473742e-06 1.9949554e-05 -7.1918371e-06 -3.9899839e-05 -389.51887 0 1276900 -389.51887 -389.51887 -9.3756419e-09 -8.8593456e-07 -1.5054287e-06 2.3632363e-06 -389.51887 0 1276986 -389.51887 -389.51887 6.9166258e-08 2.780461e-08 1.8099796e-07 -1.3037944e-09 -389.51887 0 Loop time of 0.683253 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.514002899 -389.518865049 -389.518865049 Force two-norm initial, final = 0.84962 2.26466e-10 Force max component initial, final = 0.808748 2.18612e-10 Final line search alpha, max atom move = 1 2.18612e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56238 | 0.56238 | 0.56238 | 0.0 | 82.31 Neigh | 0.029551 | 0.029551 | 0.029551 | 0.0 | 4.33 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 3.24 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.13 Other | | 0.0681 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1276986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276986 -389.58561 -389.58561 -187.59562 109.99444 -37.637053 -635.14425 -389.58561 0 1277000 -389.58872 -389.58872 31.903143 -40.94582 101.67086 34.984391 -389.58872 0 1277100 -389.58963 -389.58963 -0.94461947 -9.5307549 3.2952646 3.4016318 -389.58963 0 1277200 -389.58968 -389.58968 0.20243087 3.1209801 -1.4847646 -1.0289228 -389.58968 0 1277300 -389.58968 -389.58968 0.098509958 2.6293034 -1.3775113 -0.95626217 -389.58968 0 1277400 -389.58968 -389.58968 0.060817579 0.042751194 0.078495212 0.061206331 -389.58968 0 1277500 -389.58968 -389.58968 -1.3779359e-06 0.00015697204 0.00014046067 -0.00030156651 -389.58968 0 1277600 -389.58968 -389.58968 -5.274055e-06 -1.0610239e-05 -3.0730753e-06 -2.1388511e-06 -389.58968 0 1277700 -389.58968 -389.58968 8.0202038e-08 4.5523197e-08 1.1569687e-07 7.9386043e-08 -389.58968 0 1277800 -389.58968 -389.58968 4.1649162e-09 8.5314417e-08 -4.2673454e-08 -3.0146215e-08 -389.58968 0 Loop time of 0.700528 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 = -389.585608101 -389.589684958 -389.589684958 Force two-norm initial, final = 0.808019 1.22215e-10 Force max component initial, final = 0.767112 1.0299e-10 Final line search alpha, max atom move = 1 1.0299e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55411 | 0.55411 | 0.55411 | 0.0 | 79.10 Neigh | 0.053213 | 0.053213 | 0.053213 | 0.0 | 7.60 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 3.38 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.13 Other | | 0.06845 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 132 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 : 1277800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277800 -389.64576 -389.64576 -137.93435 103.34882 -29.651095 -487.50079 -389.64576 0 1277900 -389.64805 -389.64805 -17.93675 -10.754624 -38.815244 -4.2403831 -389.64805 0 1278000 -389.64806 -389.64806 -0.11289609 -1.4896858 -1.2943486 2.4453461 -389.64806 0 1278100 -389.64806 -389.64806 -0.019172446 0.12063317 -0.096610251 -0.081540254 -389.64806 0 1278200 -389.64806 -389.64806 -0.012040028 -0.0099289926 -0.01156411 -0.014626982 -389.64806 0 1278269 -389.64806 -389.64806 0.00018899524 0.00017424636 0.00021762347 0.00017511588 -389.64806 0 Loop time of 0.399063 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.645757594 -389.648059552 -389.648059552 Force two-norm initial, final = 0.624848 4.01969e-07 Force max component initial, final = 0.588575 2.62688e-07 Final line search alpha, max atom move = 1 2.62688e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31592 | 0.31592 | 0.31592 | 0.0 | 79.17 Neigh | 0.030627 | 0.030627 | 0.030627 | 0.0 | 7.67 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.36 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.12 Other | | 0.03855 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1278269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278269 -389.6816 -389.6816 -79.083127 63.262644 -19.447606 -281.06442 -389.6816 0 1278300 -389.6822 -389.6822 -4.0932676 -5.260422 -5.1367989 -1.882582 -389.6822 0 1278400 -389.68227 -389.68227 -0.96042742 -2.8583791 -0.50130782 0.47840464 -389.68227 0 1278500 -389.68227 -389.68227 0.54598747 0.64362299 1.3276838 -0.33334443 -389.68227 0 1278600 -389.68227 -389.68227 0.055607244 -0.46495483 1.2214779 -0.58970136 -389.68227 0 1278700 -389.68227 -389.68227 -0.0062926168 -0.023877985 -0.0081007358 0.013100871 -389.68227 0 1278800 -389.68227 -389.68227 -0.00020037983 0.00030936748 -0.00020773929 -0.00070276767 -389.68227 0 1278900 -389.68227 -389.68227 0.00013369283 0.0001490251 0.00010166334 0.00015039006 -389.68227 0 1279000 -389.68227 -389.68227 -1.827229e-06 -1.4660568e-06 -2.3149788e-06 -1.7006514e-06 -389.68227 0 1279083 -389.68227 -389.68227 1.8298703e-07 3.6197675e-07 4.1894331e-08 1.4509002e-07 -389.68227 0 Loop time of 0.688841 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 = -389.681595887 -389.682268325 -389.682268325 Force two-norm initial, final = 0.359823 4.7664e-10 Force max component initial, final = 0.339256 4.36832e-10 Final line search alpha, max atom move = 1 4.36832e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56188 | 0.56188 | 0.56188 | 0.0 | 81.57 Neigh | 0.032208 | 0.032208 | 0.032208 | 0.0 | 4.68 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 3.33 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.13 Other | | 0.07071 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1279083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279083 -389.68383 -389.68383 -21.603091 -6.087955 -5.9181002 -52.803218 -389.68383 0 1279100 -389.68384 -389.68384 8.1972364 18.024028 -1.2953093 7.8629909 -389.68384 0 1279200 -389.68384 -389.68384 0.052469491 0.088378774 0.048670776 0.020358924 -389.68384 0 1279300 -389.68384 -389.68384 0.0020223068 0.0035922937 0.0018104387 0.00066418806 -389.68384 0 1279302 -389.68384 -389.68384 0.010191445 -0.018295393 0.028181836 0.020687893 -389.68384 0 Loop time of 0.181407 on 1 procs for 219 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 = -389.683827988 -389.683837943 -389.683837943 Force two-norm initial, final = 0.0653541 4.8254e-05 Force max component initial, final = 0.0637277 3.40115e-05 Final line search alpha, max atom move = 1 3.40115e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15144 | 0.15144 | 0.15144 | 0.0 | 83.48 Neigh | 0.0049269 | 0.0049269 | 0.0049269 | 0.0 | 2.72 Comm | 0.0057962 | 0.0057962 | 0.0057962 | 0.0 | 3.20 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.13 Other | | 0.01896 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1279302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279302 -389.64998 -389.64998 43.232527 -78.386847 12.258316 195.82611 -389.64998 0 1279400 -389.65064 -389.65064 1.271166 0.5854136 0.84969588 2.3783885 -389.65064 0 1279500 -389.65064 -389.65064 0.077988437 0.16118357 -0.01512463 0.087906367 -389.65064 0 1279600 -389.65064 -389.65064 0.052860232 0.016659996 0.083709609 0.05821109 -389.65064 0 1279700 -389.65064 -389.65064 -0.039073764 -0.25005168 0.50652432 -0.37369393 -389.65064 0 1279800 -389.65064 -389.65064 -0.0007430499 -0.0046517907 -0.0037459197 0.0061685607 -389.65064 0 1279900 -389.65064 -389.65064 -0.00085382381 0.007406227 -0.00055016144 -0.009417537 -389.65064 0 1280000 -389.65064 -389.65064 -3.2367379e-05 -0.00012927434 -0.00013492535 0.00016709755 -389.65064 0 1280100 -389.65064 -389.65064 1.5445016e-06 1.7496395e-06 1.4381859e-06 1.4456793e-06 -389.65064 0 1280185 -389.65064 -389.65064 3.2991622e-08 2.9325824e-08 -2.6382768e-08 9.6031809e-08 -389.65064 0 Loop time of 0.732361 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649977038 -389.650636122 -389.650636122 Force two-norm initial, final = 0.277418 1.25935e-10 Force max component initial, final = 0.236335 1.15891e-10 Final line search alpha, max atom move = 1 1.15891e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60913 | 0.60913 | 0.60913 | 0.0 | 83.17 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.11 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.21 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.14 Other | | 0.07579 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1280185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280185 -389.5857 -389.5857 119.57895 -126.00081 28.862552 455.87512 -389.5857 0 1280200 -389.58782 -389.58782 -23.04653 -19.671609 -28.944797 -20.523183 -389.58782 0 1280300 -389.58817 -389.58817 8.3487078 2.0924542 10.516436 12.437233 -389.58817 0 1280400 -389.58817 -389.58817 -0.10340386 0.077128359 -0.98709426 0.59975433 -389.58817 0 1280500 -389.58817 -389.58817 -0.063124803 -0.32880217 0.25267563 -0.11324787 -389.58817 0 1280600 -389.58817 -389.58817 -0.58388456 -0.75616746 -0.28356977 -0.71191646 -389.58817 0 1280700 -389.58817 -389.58817 -0.15392621 0.11421253 -0.12633156 -0.44965961 -389.58817 0 1280800 -389.58817 -389.58817 0.014055141 0.024247614 -0.0090498228 0.026967631 -389.58817 0 1280900 -389.58817 -389.58817 -0.56463596 -0.56077173 -0.74454986 -0.38858627 -389.58817 0 1281000 -389.58817 -389.58817 -0.0032327114 0.0030755021 -0.010174403 -0.0025992329 -389.58817 0 1281100 -389.58817 -389.58817 -0.00018623325 -4.618456e-05 -0.00018263511 -0.00032988007 -389.58817 0 1281199 -389.58817 -389.58817 2.8348216e-06 3.8483921e-06 4.8282993e-06 -1.7222672e-07 -389.58817 0 Loop time of 0.812004 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585701229 -389.588167373 -389.588167373 Force two-norm initial, final = 0.606372 7.78419e-09 Force max component initial, final = 0.550218 5.82839e-09 Final line search alpha, max atom move = 1 5.82839e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68178 | 0.68178 | 0.68178 | 0.0 | 83.96 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.42 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 3.21 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.14 Other | | 0.08324 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1281199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281199 -389.50314 -389.50314 196.69594 -135.63913 38.924604 686.80236 -389.50314 0 1281200 -389.50332 -389.50332 -141.28831 -164.43323 -126.5266 -132.90509 -389.50332 0 1281300 -389.50781 -389.50781 -7.6945227 -0.8849128 -6.5589123 -15.639743 -389.50781 0 1281400 -389.50783 -389.50783 -2.9304546 -6.5627502 -3.2544408 1.0258272 -389.50783 0 1281500 -389.50784 -389.50784 -0.079726174 -0.76800273 0.50359414 0.02523006 -389.50784 0 1281600 -389.50784 -389.50784 0.026666933 0.0060175416 0.043433712 0.030549546 -389.50784 0 1281700 -389.50784 -389.50784 -0.00011385035 -7.125762e-05 0.00018722424 -0.00045751766 -389.50784 0 1281800 -389.50784 -389.50784 8.0365303e-05 0.00010218325 6.1428421e-05 7.7484238e-05 -389.50784 0 1281900 -389.50784 -389.50784 5.2703157e-08 1.7875426e-06 -2.6598137e-06 1.0303805e-06 -389.50784 0 1282000 -389.50784 -389.50784 4.2555414e-09 3.8715086e-08 -5.1028354e-08 2.5079892e-08 -389.50784 0 1282081 -389.50784 -389.50784 2.041969e-10 1.1275127e-09 1.5210405e-10 -6.6702604e-10 -389.50784 0 Loop time of 0.77465 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503135587 -389.507840507 -389.507840507 Force two-norm initial, final = 0.887809 5.82879e-12 Force max component initial, final = 0.829098 1.59558e-12 Final line search alpha, max atom move = 1 1.59558e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62069 | 0.62069 | 0.62069 | 0.0 | 80.12 Neigh | 0.049769 | 0.049769 | 0.049769 | 0.0 | 6.42 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 3.35 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.12 Other | | 0.07716 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282081 -389.41637 -389.41637 253.408 -114.98341 42.250359 832.95704 -389.41637 0 1282100 -389.42166 -389.42166 79.356485 59.040773 -196.77316 375.80184 -389.42166 0 1282200 -389.42267 -389.42267 1.5977304 1.3782617 1.6935584 1.7213711 -389.42267 0 1282300 -389.42267 -389.42267 -0.1406722 -0.19744877 -0.2210186 -0.0035492189 -389.42267 0 1282400 -389.42267 -389.42267 -0.62488805 -2.0830126 -0.46840766 0.67675616 -389.42267 0 1282500 -389.42267 -389.42267 0.032070258 0.049106964 0.052427508 -0.0053236989 -389.42267 0 1282544 -389.42267 -389.42267 0.00013417892 0.00064520255 -0.0026120796 0.0023694138 -389.42267 0 Loop time of 0.424902 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416365861 -389.422673022 -389.422673022 Force two-norm initial, final = 1.05989 2.2077e-05 Force max component initial, final = 1.00587 5.48863e-06 Final line search alpha, max atom move = 1 5.48863e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32931 | 0.32931 | 0.32931 | 0.0 | 77.50 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 9.30 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 3.46 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.12 Other | | 0.04075 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1282544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282544 -389.45887 -389.45887 -182.86317 -72.608684 28.592745 -504.57357 -389.45887 0 1282600 -389.46089 -389.46089 -18.880769 -32.508849 -4.9349463 -19.198512 -389.46089 0 1282700 -389.46102 -389.46102 2.1932695 1.4378768 2.7694893 2.3724423 -389.46102 0 1282800 -389.46103 -389.46103 -0.22750776 -0.49996472 0.31243963 -0.4949982 -389.46103 0 1282900 -389.46103 -389.46103 0.0044144117 0.21132928 -0.19774008 -0.00034596857 -389.46103 0 1283000 -389.46103 -389.46103 -0.0026050693 -0.002240824 -0.0028683412 -0.0027060427 -389.46103 0 1283100 -389.46103 -389.46103 -5.7241477e-08 3.2961423e-08 -1.3542641e-09 -2.0333159e-07 -389.46103 0 1283200 -389.46103 -389.46103 -7.0803399e-08 -4.1238272e-08 -1.2285153e-07 -4.83204e-08 -389.46103 0 1283250 -389.46103 -389.46103 2.1151137e-09 1.8865083e-09 4.8264627e-09 -3.6763003e-10 -389.46103 0 Loop time of 0.649703 on 1 procs for 706 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 = -389.458865378 -389.461025782 -389.461025782 Force two-norm initial, final = 0.635628 6.54519e-12 Force max component initial, final = 0.609594 5.82897e-12 Final line search alpha, max atom move = 1 5.82897e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51897 | 0.51897 | 0.51897 | 0.0 | 79.88 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 6.61 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 3.32 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.06516 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1283250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283250 -389.37582 -389.37582 262.11816 -103.96768 56.522872 833.79928 -389.37582 0 1283300 -389.3815 -389.3815 -10.86497 31.459784 -28.508435 -35.54626 -389.3815 0 1283400 -389.38186 -389.38186 -1.6013943 -4.4688318 -3.8456815 3.5103304 -389.38186 0 1283500 -389.38186 -389.38186 0.4620119 -0.012577524 0.74224085 0.65637238 -389.38186 0 1283600 -389.38186 -389.38186 0.0013198336 -0.069685645 0.099124832 -0.025479686 -389.38186 0 1283659 -389.38186 -389.38186 -0.10828148 -0.063565987 -0.12764969 -0.13362875 -389.38186 0 Loop time of 0.42558 on 1 procs for 409 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375818969 -389.381860027 -389.381860027 Force two-norm initial, final = 1.05729 0.000236305 Force max component initial, final = 1.00702 0.000161383 Final line search alpha, max atom move = 1 0.000161383 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33253 | 0.33253 | 0.33253 | 0.0 | 78.14 Neigh | 0.041123 | 0.041123 | 0.041123 | 0.0 | 9.66 Comm | 0.013833 | 0.013833 | 0.013833 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03755 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1283659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283659 -389.30727 -389.30727 273.71864 -52.98286 62.654775 811.48399 -389.30727 0 1283700 -389.31251 -389.31251 3.7468865 8.0623568 -21.308366 24.486669 -389.31251 0 1283800 -389.3129 -389.3129 -0.5417411 -2.6060694 3.0080844 -2.0272383 -389.3129 0 1283900 -389.31291 -389.31291 1.9125207 -1.1922288 -3.2722869 10.202078 -389.31291 0 1284000 -389.31291 -389.31291 0.20033675 0.1988421 0.12901788 0.27315025 -389.31291 0 1284100 -389.31291 -389.31291 -0.010450153 -0.011332537 -0.0083741613 -0.011643761 -389.31291 0 1284200 -389.31291 -389.31291 8.4024064e-06 1.4215271e-05 -1.7745531e-06 1.2766501e-05 -389.31291 0 1284265 -389.31291 -389.31291 3.207073e-07 2.4713482e-06 -1.120044e-06 -3.8918222e-07 -389.31291 0 Loop time of 0.582809 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30726865 -389.312907133 -389.312907133 Force two-norm initial, final = 1.02263 4.01177e-09 Force max component initial, final = 0.980532 2.98776e-09 Final line search alpha, max atom move = 1 2.98776e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.455 | 0.455 | 0.455 | 0.0 | 78.07 Neigh | 0.048917 | 0.048917 | 0.048917 | 0.0 | 8.39 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.43 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.13 Other | | 0.05802 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 113 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 : 1284265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284265 -389.25291 -389.25291 241.2414 -45.125156 49.168696 719.68067 -389.25291 0 1284300 -389.25686 -389.25686 -100.29228 -67.134579 -291.5863 57.844054 -389.25686 0 1284400 -389.25727 -389.25727 1.3261699 7.0530165 2.8730666 -5.9475734 -389.25727 0 1284500 -389.25728 -389.25728 0.70028968 0.21474075 0.17022817 1.7159001 -389.25728 0 1284600 -389.25728 -389.25728 0.43024271 0.5689721 0.42393821 0.29781783 -389.25728 0 1284700 -389.25728 -389.25728 0.12506352 0.24600774 -0.032065129 0.16124795 -389.25728 0 1284800 -389.25728 -389.25728 0.034197165 -0.012788692 0.067892105 0.04748808 -389.25728 0 1284900 -389.25728 -389.25728 0.0073732728 0.013573267 0.0015243229 0.0070222283 -389.25728 0 1285000 -389.25728 -389.25728 1.5913966e-05 -5.6126347e-05 -8.3611718e-05 0.00018747996 -389.25728 0 1285009 -389.25728 -389.25728 0.00011562379 7.1382271e-05 0.00016820026 0.00010728883 -389.25728 0 Loop time of 0.683955 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252911837 -389.257283549 -389.257283549 Force two-norm initial, final = 0.905181 2.77346e-07 Force max component initial, final = 0.870032 2.03425e-07 Final line search alpha, max atom move = 1 2.03425e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.549 | 0.549 | 0.549 | 0.0 | 80.27 Neigh | 0.039913 | 0.039913 | 0.039913 | 0.0 | 5.84 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 3.39 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.13 Other | | 0.07083 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 90 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 : 1285009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285009 -389.21141 -389.21141 175.36051 -75.775431 20.899597 580.95736 -389.21141 0 1285100 -389.21421 -389.21421 7.8704168 11.857264 -3.4278985 15.181885 -389.21421 0 1285200 -389.21424 -389.21424 -0.245484 0.19579305 0.50806772 -1.4403128 -389.21424 0 1285300 -389.21424 -389.21424 0.68123885 0.61459158 0.69079798 0.73832698 -389.21424 0 1285400 -389.21424 -389.21424 0.03013783 -0.060583849 0.085101433 0.065895905 -389.21424 0 1285500 -389.21424 -389.21424 -0.0041319758 -0.0037169221 -0.0059949085 -0.0026840967 -389.21424 0 1285600 -389.21424 -389.21424 0.0008418359 0.00097868489 0.00068014976 0.00086667306 -389.21424 0 1285700 -389.21424 -389.21424 -3.4626874e-05 -9.13572e-06 -4.0723379e-05 -5.4021523e-05 -389.21424 0 1285800 -389.21424 -389.21424 -5.9047267e-08 -5.8755477e-08 3.0794974e-09 -1.2146582e-07 -389.21424 0 1285807 -389.21424 -389.21424 3.2266394e-08 9.3552366e-09 3.3799417e-09 8.4064004e-08 -389.21424 0 Loop time of 0.77177 on 1 procs for 798 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 = -389.211408747 -389.214236406 -389.214236406 Force two-norm initial, final = 0.733758 1.02894e-10 Force max component initial, final = 0.702632 1.01667e-10 Final line search alpha, max atom move = 1 1.01667e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 80.43 Neigh | 0.044711 | 0.044711 | 0.044711 | 0.0 | 5.79 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 3.32 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.12 Other | | 0.0796 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1285807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285807 -389.18092 -389.18092 131.37895 -50.76812 2.2454326 442.65953 -389.18092 0 1285900 -389.18258 -389.18258 1.5001455 1.4847811 -2.6236241 5.6392795 -389.18258 0 1286000 -389.18259 -389.18259 -0.46023803 -1.1537397 0.41684507 -0.64381943 -389.18259 0 1286100 -389.18259 -389.18259 0.0067227311 -0.019587553 -0.010628297 0.050384043 -389.18259 0 1286200 -389.18259 -389.18259 0.078736106 -0.3535198 0.020371662 0.56935646 -389.18259 0 1286300 -389.18259 -389.18259 -0.003729734 -0.01345349 -0.031508814 0.033773102 -389.18259 0 1286400 -389.18259 -389.18259 -6.7688037e-05 -0.00020787291 2.9663663e-05 -2.4854862e-05 -389.18259 0 1286448 -389.18259 -389.18259 -0.00035730041 -0.00046634839 -0.00015995912 -0.00044559372 -389.18259 0 Loop time of 0.661875 on 1 procs for 641 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180924187 -389.182594198 -389.182594198 Force two-norm initial, final = 0.558376 8.05109e-07 Force max component initial, final = 0.535543 5.64348e-07 Final line search alpha, max atom move = 1 5.64348e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 82.69 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 3.97 Comm | 0.027092 | 0.027092 | 0.027092 | 0.0 | 4.09 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.12 Other | | 0.06025 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286448 -389.16188 -389.16188 118.40649 41.280359 -2.9257827 316.86489 -389.16188 0 1286500 -389.16273 -389.16273 -6.4085675 -16.355461 5.8510693 -8.7213105 -389.16273 0 1286600 -389.16278 -389.16278 -0.50559945 -1.0203964 -0.18610657 -0.31029539 -389.16278 0 1286700 -389.16278 -389.16278 0.16901387 -0.27263863 1.2952024 -0.51552216 -389.16278 0 1286800 -389.16278 -389.16278 0.036330136 0.070552871 0.10723069 -0.068793151 -389.16278 0 1286900 -389.16278 -389.16278 -0.010697205 -0.008201949 -0.010098322 -0.013791345 -389.16278 0 1287000 -389.16278 -389.16278 0.006337492 0.0071350303 0.0076350246 0.004242421 -389.16278 0 1287100 -389.16278 -389.16278 -0.00026612543 -0.00037656347 -0.00017328445 -0.00024852835 -389.16278 0 1287200 -389.16278 -389.16278 -1.4642951e-06 -7.4340447e-07 -2.3353338e-06 -1.3141471e-06 -389.16278 0 1287300 -389.16278 -389.16278 1.8115728e-09 -1.9872053e-08 7.8665152e-09 1.7440256e-08 -389.16278 0 1287332 -389.16278 -389.16278 -6.0871961e-09 -3.1552875e-08 -2.4446196e-08 3.7737483e-08 -389.16278 0 Loop time of 1.05348 on 1 procs for 884 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161879014 -389.162782307 -389.162782307 Force two-norm initial, final = 0.401576 6.76254e-11 Force max component initial, final = 0.383446 4.56678e-11 Final line search alpha, max atom move = 1 4.56678e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86435 | 0.86435 | 0.86435 | 0.0 | 82.05 Neigh | 0.059719 | 0.059719 | 0.059719 | 0.0 | 5.67 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 3.26 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.10 Other | | 0.09377 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1287332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287332 -389.15376 -389.15376 89.523382 92.994643 -6.6508508 182.22635 -389.15376 0 1287400 -389.15408 -389.15408 9.6787759 -4.1513539 24.631637 8.5560448 -389.15408 0 1287500 -389.15409 -389.15409 0.32183546 0.2451366 0.26580893 0.45456085 -389.15409 0 1287600 -389.15409 -389.15409 0.069988928 0.13597444 -0.39656727 0.47055961 -389.15409 0 1287700 -389.15409 -389.15409 0.028865544 0.068602902 -0.025032804 0.043026533 -389.15409 0 1287724 -389.15409 -389.15409 0.0075865225 0.0071916639 0.0076474551 0.0079204483 -389.15409 0 Loop time of 0.355511 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153755765 -389.154092106 -389.154092106 Force two-norm initial, final = 0.256735 1.82463e-05 Force max component initial, final = 0.220561 9.58698e-06 Final line search alpha, max atom move = 1 9.58698e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2926 | 0.2926 | 0.2926 | 0.0 | 82.30 Neigh | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.93 Comm | 0.011463 | 0.011463 | 0.011463 | 0.0 | 3.22 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.12 Other | | 0.03696 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1287724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287724 -389.15319 -389.15319 21.039799 42.475017 -14.069905 34.714283 -389.15319 0 1287800 -389.15322 -389.15322 0.092775076 -0.42469862 -0.076943452 0.7799673 -389.15322 0 1287900 -389.15322 -389.15322 -0.0099688416 0.12708623 -0.15962554 0.0026327905 -389.15322 0 1288000 -389.15322 -389.15322 0.006528623 -0.0027889552 0.0044175096 0.017957314 -389.15322 0 1288100 -389.15322 -389.15322 1.237901e-06 -9.6964109e-06 -5.8744032e-06 1.9284517e-05 -389.15322 0 1288200 -389.15322 -389.15322 3.0462893e-07 3.04752e-07 3.0386993e-07 3.0526486e-07 -389.15322 0 1288266 -389.15322 -389.15322 -5.7010299e-09 -8.6020439e-09 4.0788402e-11 -8.5418343e-09 -389.15322 0 Loop time of 0.549946 on 1 procs for 542 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153193297 -389.153217095 -389.153217095 Force two-norm initial, final = 0.0713181 1.72122e-11 Force max component initial, final = 0.0514173 1.04131e-11 Final line search alpha, max atom move = 1 1.04131e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45769 | 0.45769 | 0.45769 | 0.0 | 83.22 Neigh | 0.0054119 | 0.0054119 | 0.0054119 | 0.0 | 0.98 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 2.70 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.07124 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1288266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288266 -389.15809 -389.15809 -54.115357 -37.41579 -20.79309 -104.13719 -389.15809 0 1288300 -389.15817 -389.15817 -6.7439396 -16.63896 -7.8431011 4.2502423 -389.15817 0 1288400 -389.15817 -389.15817 -0.05049555 -0.041515672 0.075407998 -0.18537898 -389.15817 0 1288500 -389.15817 -389.15817 0.0011777586 -0.0043537947 0.0016650923 0.0062219783 -389.15817 0 1288600 -389.15817 -389.15817 0.0063190615 0.0070389264 0.0050031362 0.0069151217 -389.15817 0 1288700 -389.15817 -389.15817 -3.0828482e-06 -3.2503129e-06 -3.1544146e-06 -2.8438173e-06 -389.15817 0 1288800 -389.15817 -389.15817 1.2990297e-08 1.9859089e-08 -1.169533e-08 3.0807133e-08 -389.15817 0 1288882 -389.15817 -389.15817 1.2361226e-08 3.7292569e-08 -3.4667223e-09 3.2578313e-09 -389.15817 0 Loop time of 0.579397 on 1 procs for 616 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 = -389.158093363 -389.158172616 -389.158172616 Force two-norm initial, final = 0.139218 4.71062e-11 Force max component initial, final = 0.126065 4.51425e-11 Final line search alpha, max atom move = 1 4.51425e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47839 | 0.47839 | 0.47839 | 0.0 | 82.57 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 1.94 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 5.04 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.05974 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1288882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288882 -389.17101 -389.17101 -108.36969 -76.084543 -23.567407 -225.45711 -389.17101 0 1288900 -389.17138 -389.17138 -2.9704594 8.2268132 6.5709853 -23.709177 -389.17138 0 1289000 -389.17146 -389.17146 -0.49857603 2.8505245 -3.6522357 -0.69401693 -389.17146 0 1289100 -389.17147 -389.17147 -1.2269676 -3.4627974 1.1127223 -1.3308278 -389.17147 0 1289200 -389.17147 -389.17147 -0.28570312 1.7998755 -2.3530756 -0.30390928 -389.17147 0 1289300 -389.17147 -389.17147 -0.28572942 0.051599306 -0.59759474 -0.31119283 -389.17147 0 1289400 -389.17147 -389.17147 0.0046258299 -0.014483362 0.046721143 -0.018360291 -389.17147 0 1289500 -389.17147 -389.17147 0.00012438803 -0.00021934545 -0.00052591348 0.001118423 -389.17147 0 1289600 -389.17147 -389.17147 8.052188e-05 -0.00020735158 0.00029192054 0.00015699668 -389.17147 0 1289700 -389.17147 -389.17147 9.6063931e-08 -5.9757063e-08 7.3780683e-07 -3.8985797e-07 -389.17147 0 1289800 -389.17147 -389.17147 1.0351384e-09 -1.0731899e-09 -5.3338786e-10 4.7119931e-09 -389.17147 0 1289815 -389.17147 -389.17147 -1.9106429e-08 -1.9941952e-08 -2.7299812e-08 -1.0077523e-08 -389.17147 0 Loop time of 0.922508 on 1 procs for 933 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171009879 -389.171468314 -389.171468314 Force two-norm initial, final = 0.298253 4.3276e-11 Force max component initial, final = 0.27291 3.30396e-11 Final line search alpha, max atom move = 1 3.30396e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77716 | 0.77716 | 0.77716 | 0.0 | 84.24 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 2.82 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 2.99 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.12 Other | | 0.09044 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289815 -389.19524 -389.19524 -112.4628 -14.162182 -19.191264 -304.03496 -389.19524 0 1289900 -389.19614 -389.19614 -33.393318 -35.189472 -38.025817 -26.964665 -389.19614 0 1290000 -389.19617 -389.19617 -2.2454099 3.0711969 -6.4717798 -3.3356467 -389.19617 0 1290100 -389.19617 -389.19617 -0.30237233 -0.18949723 -0.16057244 -0.55704731 -389.19617 0 1290200 -389.19617 -389.19617 0.10608492 -0.098777147 0.43669971 -0.019667788 -389.19617 0 1290300 -389.19617 -389.19617 0.0025322552 0.008030715 0.0092968326 -0.0097307819 -389.19617 0 1290400 -389.19617 -389.19617 9.4422939e-05 8.6572593e-05 0.00019055003 6.1461967e-06 -389.19617 0 1290500 -389.19617 -389.19617 4.1308037e-05 4.4724981e-05 -3.0795789e-06 8.2278708e-05 -389.19617 0 1290600 -389.19617 -389.19617 6.6082139e-08 -1.3360079e-07 1.3294282e-08 3.1855293e-07 -389.19617 0 1290644 -389.19617 -389.19617 -2.964801e-08 -3.7150018e-08 -2.1599213e-08 -3.0194798e-08 -389.19617 0 Loop time of 0.773189 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195239295 -389.196167684 -389.196167684 Force two-norm initial, final = 0.383888 8.24134e-11 Force max component initial, final = 0.367962 4.49528e-11 Final line search alpha, max atom move = 1 4.49528e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62502 | 0.62502 | 0.62502 | 0.0 | 80.84 Neigh | 0.041265 | 0.041265 | 0.041265 | 0.0 | 5.34 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 3.32 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.13 Other | | 0.08008 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1290644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290644 -389.23055 -389.23055 -89.873123 85.063813 -13.966354 -340.71683 -389.23055 0 1290700 -389.2318 -389.2318 -61.410975 -41.385079 -146.82562 3.9777705 -389.2318 0 1290800 -389.23189 -389.23189 -2.9594953 5.4670912 -4.0855233 -10.260054 -389.23189 0 1290900 -389.2319 -389.2319 0.07990511 -0.4339673 0.36440662 0.30927601 -389.2319 0 1291000 -389.2319 -389.2319 0.18188415 0.12301141 0.069537901 0.35310315 -389.2319 0 1291100 -389.2319 -389.2319 -0.046218506 0.0005803875 -0.18054218 0.041306278 -389.2319 0 1291200 -389.2319 -389.2319 0.047122028 0.053973108 0.02914337 0.058249605 -389.2319 0 1291300 -389.2319 -389.2319 -0.0064300859 0.0060542238 -0.0031397245 -0.022204757 -389.2319 0 1291400 -389.2319 -389.2319 4.0168092e-05 0.00017453147 -0.00013206474 7.8037541e-05 -389.2319 0 1291500 -389.2319 -389.2319 8.7606788e-08 9.3435069e-08 8.4969852e-08 8.4415444e-08 -389.2319 0 1291574 -389.2319 -389.2319 3.2748728e-09 -3.9645425e-10 6.8833622e-09 3.3377105e-09 -389.2319 0 Loop time of 0.852139 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.23055013 -389.23189684 -389.23189684 Force two-norm initial, final = 0.445227 1.28394e-11 Force max component initial, final = 0.412272 8.32744e-12 Final line search alpha, max atom move = 1 8.32744e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69536 | 0.69536 | 0.69536 | 0.0 | 81.60 Neigh | 0.03899 | 0.03899 | 0.03899 | 0.0 | 4.58 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 3.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.13 Other | | 0.08831 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1291574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291574 -389.2749 -389.2749 -92.557339 119.55436 -20.542105 -376.68428 -389.2749 0 1291600 -389.27656 -389.27656 14.303355 25.140698 48.997742 -31.228376 -389.27656 0 1291700 -389.27679 -389.27679 0.23085922 3.2858438 -1.8575325 -0.73573363 -389.27679 0 1291800 -389.27679 -389.27679 0.046124448 1.0803094 -0.082770196 -0.85916582 -389.27679 0 1291900 -389.27679 -389.27679 -0.74961675 -1.5684405 0.25307784 -0.93348755 -389.27679 0 1291986 -389.27679 -389.27679 -0.0026551866 -0.024744955 0.0045173481 0.012262047 -389.27679 0 Loop time of 0.387219 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274895484 -389.27678787 -389.27678787 Force two-norm initial, final = 0.504709 7.7382e-05 Force max component initial, final = 0.455704 2.99275e-05 Final line search alpha, max atom move = 1 2.99275e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30692 | 0.30692 | 0.30692 | 0.0 | 79.26 Neigh | 0.028203 | 0.028203 | 0.028203 | 0.0 | 7.28 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 3.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03856 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1291986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291986 -389.32782 -389.32782 -131.09405 87.053862 -38.151726 -442.18429 -389.32782 0 1292000 -389.33004 -389.33004 14.320069 75.593257 -65.818451 33.1854 -389.33004 0 1292100 -389.33051 -389.33051 -24.187453 -34.883817 -5.6934717 -31.985071 -389.33051 0 1292200 -389.33055 -389.33055 1.5761142 1.0723209 1.3376098 2.318412 -389.33055 0 1292300 -389.33055 -389.33055 -0.33349856 0.72635423 -1.1844984 -0.54235151 -389.33055 0 1292400 -389.33055 -389.33055 -0.020892554 -0.029848095 -0.023838782 -0.008990784 -389.33055 0 1292500 -389.33055 -389.33055 -0.0079224454 -0.0069730081 -0.0095129722 -0.0072813558 -389.33055 0 1292600 -389.33055 -389.33055 -0.00022208148 -0.00023741615 -0.00017981323 -0.00024901507 -389.33055 0 1292700 -389.33055 -389.33055 1.1035161e-06 0.00010148315 -7.5231936e-05 -2.2940666e-05 -389.33055 0 1292714 -389.33055 -389.33055 -8.1632954e-05 -8.2161781e-05 -8.4620093e-05 -7.811699e-05 -389.33055 0 Loop time of 0.661327 on 1 procs for 728 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 = -389.327821059 -389.330551262 -389.330551262 Force two-norm initial, final = 0.579278 1.72312e-07 Force max component initial, final = 0.534829 1.02323e-07 Final line search alpha, max atom move = 1 1.02323e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52924 | 0.52924 | 0.52924 | 0.0 | 80.03 Neigh | 0.04336 | 0.04336 | 0.04336 | 0.0 | 6.56 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 3.32 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.12 Other | | 0.06579 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 104 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 : 1292714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292714 -389.38978 -389.38978 -176.04437 63.864502 -49.760173 -542.23743 -389.38978 0 1292800 -389.39355 -389.39355 1.4266769 24.8001 0.86367191 -21.383741 -389.39355 0 1292900 -389.3936 -389.3936 -2.1367479 1.1126352 -1.9962786 -5.5266003 -389.3936 0 1293000 -389.39361 -389.39361 -0.30081298 -0.27098812 1.6385368 -2.2699876 -389.39361 0 1293100 -389.39361 -389.39361 0.13573886 0.0051644881 0.36863631 0.03341577 -389.39361 0 1293200 -389.39361 -389.39361 -0.001762337 -0.00085969786 -0.0028046696 -0.0016226434 -389.39361 0 1293213 -389.39361 -389.39361 0.008372953 0.011914198 0.0048280048 0.0083766559 -389.39361 0 Loop time of 0.479502 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 = -389.389777181 -389.393606373 -389.393606373 Force two-norm initial, final = 0.697426 2.00306e-05 Force max component initial, final = 0.655657 1.44002e-05 Final line search alpha, max atom move = 1 1.44002e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36217 | 0.36217 | 0.36217 | 0.0 | 75.53 Neigh | 0.05479 | 0.05479 | 0.05479 | 0.0 | 11.43 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.50 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.12 Other | | 0.04514 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 128 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 : 1293213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293213 -389.46006 -389.46006 -211.74597 71.056616 -49.232802 -657.06172 -389.46006 0 1293300 -389.46498 -389.46498 2.7113698 8.2845264 -1.6565739 1.506157 -389.46498 0 1293400 -389.46501 -389.46501 -6.3224331 -5.8529377 -7.0129965 -6.1013652 -389.46501 0 1293500 -389.46501 -389.46501 -0.34203406 -0.46319214 -0.53971697 -0.023193078 -389.46501 0 1293600 -389.46501 -389.46501 0.052777305 0.35659938 -0.66499261 0.46672514 -389.46501 0 1293700 -389.46501 -389.46501 -0.006689082 -0.099420006 0.055838766 0.023513994 -389.46501 0 1293800 -389.46501 -389.46501 0.039093301 0.10695171 -0.016264067 0.026592263 -389.46501 0 1293900 -389.46501 -389.46501 0.01232396 0.033452067 -0.013757974 0.017277787 -389.46501 0 1294000 -389.46501 -389.46501 2.365303e-07 0.0014586232 -0.0011486123 -0.00030930128 -389.46501 0 1294100 -389.46501 -389.46501 3.4914098e-06 2.9611791e-06 2.7998373e-06 4.7132131e-06 -389.46501 0 1294200 -389.46501 -389.46501 -4.1369596e-10 -6.5478338e-09 -5.5491259e-09 1.0855872e-08 -389.46501 0 1294300 -389.46501 -389.46501 9.1059986e-10 7.0611526e-10 1.3955146e-10 1.8861329e-09 -389.46501 0 1294306 -389.46501 -389.46501 -6.1418559e-10 2.3530269e-09 -1.3584011e-09 -2.8371825e-09 -389.46501 0 Loop time of 1.00842 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460061014 -389.465014769 -389.465014769 Force two-norm initial, final = 0.834348 4.95331e-12 Force max component initial, final = 0.794199 3.42947e-12 Final line search alpha, max atom move = 1 3.42947e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81914 | 0.81914 | 0.81914 | 0.0 | 81.23 Neigh | 0.05304 | 0.05304 | 0.05304 | 0.0 | 5.26 Comm | 0.033046 | 0.033046 | 0.033046 | 0.0 | 3.28 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.13 Other | | 0.1017 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1294306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294306 -389.5354 -389.5354 -219.89773 87.649249 -42.897528 -704.44492 -389.5354 0 1294400 -389.54051 -389.54051 -2.0523508 -3.4084312 -3.5237312 0.77511006 -389.54051 0 1294500 -389.54055 -389.54055 -0.22592595 -0.26681666 -0.059738483 -0.35122271 -389.54055 0 1294600 -389.54055 -389.54055 -0.28345874 0.11444275 0.027192626 -0.99201161 -389.54055 0 1294700 -389.54055 -389.54055 0.020893507 0.05466621 -0.035301293 0.043315603 -389.54055 0 1294800 -389.54055 -389.54055 0.0024746301 -0.016858557 0.0049415897 0.019340858 -389.54055 0 1294839 -389.54055 -389.54055 -0.0061028709 -0.0071004289 0.0015021973 -0.012710381 -389.54055 0 Loop time of 0.516969 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535404809 -389.5405509 -389.5405509 Force two-norm initial, final = 0.890533 1.7991e-05 Force max component initial, final = 0.851086 1.53574e-05 Final line search alpha, max atom move = 1 1.53574e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40548 | 0.40548 | 0.40548 | 0.0 | 78.43 Neigh | 0.043066 | 0.043066 | 0.043066 | 0.0 | 8.33 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 3.38 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.05022 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1294839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294839 -389.60725 -389.60725 -189.20918 92.94609 -36.412851 -624.16079 -389.60725 0 1294900 -389.61098 -389.61098 8.6878813 20.157498 -2.4422303 8.3483765 -389.61098 0 1295000 -389.61106 -389.61106 1.6232304 4.3799061 -0.93076929 1.4205545 -389.61106 0 1295100 -389.61107 -389.61107 -1.8133085 -1.6641475 1.873435 -5.6492131 -389.61107 0 1295200 -389.61107 -389.61107 -1.7376738 -1.4855513 -4.5551967 0.82772661 -389.61107 0 1295300 -389.61107 -389.61107 -0.18746265 -0.58409515 0.11966384 -0.097956655 -389.61107 0 1295400 -389.61107 -389.61107 -0.16985666 -0.47605994 -0.19137347 0.15786343 -389.61107 0 1295500 -389.61107 -389.61107 -0.024316136 0.069218774 -0.070159923 -0.07200726 -389.61107 0 1295600 -389.61107 -389.61107 -0.00093012284 -0.00014028713 0.0074156052 -0.010065687 -389.61107 0 1295700 -389.61107 -389.61107 -1.700229e-05 6.3000337e-05 0.00049805559 -0.0006120628 -389.61107 0 1295800 -389.61107 -389.61107 -5.2521615e-07 -5.9447861e-07 -7.9645671e-07 -1.8471313e-07 -389.61107 0 1295858 -389.61107 -389.61107 9.6545057e-09 5.7246109e-09 2.7723732e-08 -4.4848261e-09 -389.61107 0 Loop time of 0.945959 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.607249702 -389.611070627 -389.611070627 Force two-norm initial, final = 0.791227 5.95483e-11 Force max component initial, final = 0.753754 3.34694e-11 Final line search alpha, max atom move = 1 3.34694e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77526 | 0.77526 | 0.77526 | 0.0 | 81.96 Neigh | 0.042718 | 0.042718 | 0.042718 | 0.0 | 4.52 Comm | 0.030183 | 0.030183 | 0.030183 | 0.0 | 3.19 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.13 Other | | 0.09631 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1295858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295858 -389.66239 -389.66239 -131.53898 74.60447 -24.46336 -444.75806 -389.66239 0 1295900 -389.66413 -389.66413 41.851981 44.427344 -14.427367 95.555967 -389.66413 0 1296000 -389.66424 -389.66424 -1.1683114 4.0959842 -6.6376076 -0.96331084 -389.66424 0 1296100 -389.66424 -389.66424 -0.34248765 -0.052083029 -0.64837365 -0.32700626 -389.66424 0 1296200 -389.66424 -389.66424 -0.16075952 -0.15594475 -0.11791191 -0.20842189 -389.66424 0 1296300 -389.66424 -389.66424 -0.0001759934 -5.7031731e-05 8.9650783e-05 -0.00056059924 -389.66424 0 1296400 -389.66424 -389.66424 -0.00020438536 -0.00055288316 -2.6902079e-05 -3.3370831e-05 -389.66424 0 1296500 -389.66424 -389.66424 -8.8336734e-07 -1.5993979e-06 2.5405688e-07 -1.304761e-06 -389.66424 0 1296600 -389.66424 -389.66424 -8.2604443e-11 7.5693016e-10 -7.2673896e-11 -9.3206959e-10 -389.66424 0 1296614 -389.66424 -389.66424 -2.2280955e-09 -5.8322038e-09 -2.1587499e-09 1.306667e-09 -389.66424 0 Loop time of 0.699406 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 = -389.662386391 -389.664237244 -389.664237244 Force two-norm initial, final = 0.565595 9.51457e-12 Force max component initial, final = 0.536918 7.03852e-12 Final line search alpha, max atom move = 1 7.03852e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 80.93 Neigh | 0.039687 | 0.039687 | 0.039687 | 0.0 | 5.67 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 3.25 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.13 Other | | 0.06992 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1296614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296614 -389.68838 -389.68838 -69.813558 23.185565 -8.0167388 -224.6095 -389.68838 0 1296700 -389.68874 -389.68874 -3.957792 5.2384843 -3.2039545 -13.907906 -389.68874 0 1296800 -389.68876 -389.68876 -0.20093505 0.12624727 -0.44273848 -0.28631393 -389.68876 0 1296900 -389.68876 -389.68876 -0.013811341 0.010258603 0.12117238 -0.17286501 -389.68876 0 1297000 -389.68876 -389.68876 -0.00051264512 -0.00025978267 0.0038169931 -0.0050951458 -389.68876 0 1297100 -389.68876 -389.68876 -0.0006301728 0.001435417 0.0021786726 -0.005504608 -389.68876 0 1297200 -389.68876 -389.68876 -3.5996545e-07 -1.4778883e-06 -2.6642455e-06 3.0622375e-06 -389.68876 0 1297242 -389.68876 -389.68876 -1.0262323e-07 -8.1576912e-08 -2.2253605e-07 -3.756728e-09 -389.68876 0 Loop time of 0.612447 on 1 procs for 628 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 = -389.688380005 -389.68875754 -389.68875754 Force two-norm initial, final = 0.280555 1.92854e-09 Force max component initial, final = 0.271095 4.66403e-10 Final line search alpha, max atom move = 1 4.66403e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48551 | 0.48551 | 0.48551 | 0.0 | 79.27 Neigh | 0.046398 | 0.046398 | 0.046398 | 0.0 | 7.58 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 3.31 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.12 Other | | 0.05941 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1297242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297242 -389.67832 -389.67832 -7.7924901 -49.102778 10.844576 14.880732 -389.67832 0 1297300 -389.67838 -389.67838 1.4169253 1.8536131 0.66972788 1.7274348 -389.67838 0 1297400 -389.67838 -389.67838 -0.01130802 0.09001033 -0.26265538 0.13872099 -389.67838 0 1297500 -389.67838 -389.67838 -0.10458062 0.02782568 -0.15095712 -0.19061041 -389.67838 0 1297553 -389.67838 -389.67838 -0.032982523 -0.045346147 -0.030621476 -0.022979946 -389.67838 0 Loop time of 0.267686 on 1 procs for 311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.678323327 -389.67837986 -389.67837986 Force two-norm initial, final = 0.0728842 8.95816e-05 Force max component initial, final = 0.0592593 5.47275e-05 Final line search alpha, max atom move = 1 5.47275e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22885 | 0.22885 | 0.22885 | 0.0 | 85.49 Neigh | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.83 Comm | 0.0082071 | 0.0082071 | 0.0082071 | 0.0 | 3.07 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.13 Other | | 0.02798 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1297553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297553 -389.63323 -389.63323 60.668953 -116.18314 26.681411 271.50859 -389.63323 0 1297600 -389.63427 -389.63427 6.8748679 13.578431 -1.7626861 8.8088584 -389.63427 0 1297700 -389.63429 -389.63429 0.20273732 0.25298282 0.52011194 -0.16488281 -389.63429 0 1297800 -389.63429 -389.63429 -0.44850045 0.83806506 -1.2838224 -0.89974405 -389.63429 0 1297900 -389.63429 -389.63429 0.0072909032 -0.0088218417 0.047528086 -0.016833535 -389.63429 0 1298000 -389.63429 -389.63429 -0.00054727258 -0.00063547333 -0.00056742643 -0.00043891797 -389.63429 0 1298100 -389.63429 -389.63429 -1.3347632e-08 -8.5663549e-07 6.104782e-07 2.0611439e-07 -389.63429 0 1298200 -389.63429 -389.63429 -4.5405066e-09 6.1445954e-09 -1.4120409e-08 -5.645706e-09 -389.63429 0 1298223 -389.63429 -389.63429 -2.5451e-08 -4.7285405e-08 -1.0344756e-08 -1.8722838e-08 -389.63429 0 Loop time of 0.618911 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633227663 -389.634294297 -389.634294297 Force two-norm initial, final = 0.38293 6.27691e-11 Force max component initial, final = 0.327667 5.70779e-11 Final line search alpha, max atom move = 1 5.70779e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51566 | 0.51566 | 0.51566 | 0.0 | 83.32 Neigh | 0.01849 | 0.01849 | 0.01849 | 0.0 | 2.99 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 3.15 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.13 Other | | 0.0643 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1298223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298223 -389.56187 -389.56187 136.72805 -152.05705 36.368381 525.87283 -389.56187 0 1298300 -389.56485 -389.56485 14.341322 30.025925 2.705752 10.292288 -389.56485 0 1298400 -389.5649 -389.5649 6.9556411 7.9745805 11.307967 1.5843757 -389.5649 0 1298500 -389.5649 -389.5649 0.07665926 0.43151692 -0.15787212 -0.043667017 -389.5649 0 1298600 -389.5649 -389.5649 -0.55626794 -1.4434943 0.43057396 -0.65588346 -389.5649 0 1298700 -389.5649 -389.5649 -0.01540934 -0.01402825 -0.074963269 0.0427635 -389.5649 0 1298800 -389.5649 -389.5649 -0.0095925487 -0.0066829071 -0.017602303 -0.004492436 -389.5649 0 1298900 -389.5649 -389.5649 -0.03164073 -0.06167543 -0.047359832 0.014113072 -389.5649 0 1299000 -389.5649 -389.5649 -0.0022752411 -0.0067888304 0.010322905 -0.010359798 -389.5649 0 1299100 -389.5649 -389.5649 -2.0281834e-06 8.657662e-06 -8.7779987e-06 -5.9642136e-06 -389.5649 0 1299200 -389.5649 -389.5649 -1.6937056e-08 -5.9794138e-10 -9.898439e-08 4.8771163e-08 -389.5649 0 1299248 -389.5649 -389.5649 -2.1952988e-09 1.7927119e-09 -4.9437316e-09 -3.4348767e-09 -389.5649 0 Loop time of 0.920603 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 = -389.56186729 -389.564899968 -389.564899968 Force two-norm initial, final = 0.697881 1.27501e-11 Force max component initial, final = 0.63471 5.96797e-12 Final line search alpha, max atom move = 1 5.96797e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76119 | 0.76119 | 0.76119 | 0.0 | 82.68 Neigh | 0.034745 | 0.034745 | 0.034745 | 0.0 | 3.77 Comm | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.19 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.12 Other | | 0.09403 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299248 -389.47762 -389.47762 208.32568 -148.16301 41.676399 731.46366 -389.47762 0 1299300 -389.48244 -389.48244 -21.414632 16.383092 -13.544076 -67.082913 -389.48244 0 1299400 -389.48271 -389.48271 -5.9875463 -2.9686887 -9.9693627 -5.0245876 -389.48271 0 1299500 -389.48271 -389.48271 -0.22070123 -1.9174633 -0.78420961 2.0395692 -389.48271 0 1299600 -389.48271 -389.48271 0.33618894 0.23956127 -0.90329704 1.6723026 -389.48271 0 1299700 -389.48271 -389.48271 -0.002473892 0.0066872844 -0.013744313 -0.00036464724 -389.48271 0 1299800 -389.48271 -389.48271 -2.6983721e-05 -5.810879e-05 -8.0313926e-06 -1.481098e-05 -389.48271 0 1299900 -389.48271 -389.48271 -8.7931929e-06 -1.8007204e-05 -3.2389791e-06 -5.1333953e-06 -389.48271 0 1299954 -389.48271 -389.48271 -7.713914e-07 -7.1318359e-07 -7.8725747e-07 -8.1373315e-07 -389.48271 0 Loop time of 0.644985 on 1 procs for 706 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 = -389.47762157 -389.482707267 -389.482707267 Force two-norm initial, final = 0.94336 1.62235e-09 Force max component initial, final = 0.883054 9.82288e-10 Final line search alpha, max atom move = 1 9.82288e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51692 | 0.51692 | 0.51692 | 0.0 | 80.14 Neigh | 0.042323 | 0.042323 | 0.042323 | 0.0 | 6.56 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 3.27 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.13 Other | | 0.0637 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1299954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299954 -389.39367 -389.39367 257.31009 -114.43188 46.698457 839.66369 -389.39367 0 1300000 -389.39954 -389.39954 -5.4916252 -20.966554 -5.6637069 10.155385 -389.39954 0 1300100 -389.39991 -389.39991 0.56527674 -0.9070754 2.5567397 0.046165891 -389.39991 0 1300200 -389.39991 -389.39991 -0.064719836 0.089391134 0.098978577 -0.38252922 -389.39991 0 1300300 -389.39991 -389.39991 -0.24124717 -0.69414211 0.1957546 -0.22535401 -389.39991 0 1300400 -389.39991 -389.39991 0.0051950642 0.16646192 -0.096223417 -0.054653308 -389.39991 0 1300434 -389.39991 -389.39991 0.00055272576 -0.001803773 -0.00042648628 0.0038884366 -389.39991 0 Loop time of 0.456072 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393670175 -389.399911755 -389.399911755 Force two-norm initial, final = 1.06667 1.38485e-05 Force max component initial, final = 1.01405 4.69572e-06 Final line search alpha, max atom move = 1 4.69572e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35616 | 0.35616 | 0.35616 | 0.0 | 78.09 Neigh | 0.039433 | 0.039433 | 0.039433 | 0.0 | 8.65 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 3.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.14 Other | | 0.04431 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1300434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300434 -389.31919 -389.31919 275.00484 -68.414994 53.430458 839.99906 -389.31919 0 1300500 -389.32505 -389.32505 34.201793 11.239893 14.777254 76.588233 -389.32505 0 1300600 -389.3253 -389.3253 1.9100443 -3.2233838 2.5723332 6.3811836 -389.3253 0 1300700 -389.32531 -389.32531 -0.65707264 -2.2651325 -0.76071279 1.0546274 -389.32531 0 1300800 -389.32531 -389.32531 0.64414527 0.22142222 0.92991433 0.78109925 -389.32531 0 1300900 -389.32531 -389.32531 -0.0035883932 -0.0053757163 -0.026470172 0.021080708 -389.32531 0 1300991 -389.32531 -389.32531 -0.0019928709 0.0044905606 0.00065521056 -0.011124384 -389.32531 0 Loop time of 0.529315 on 1 procs for 557 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 = -389.319186653 -389.325305987 -389.325305987 Force two-norm initial, final = 1.05971 4.018e-05 Force max component initial, final = 1.01492 1.34406e-05 Final line search alpha, max atom move = 1 1.34406e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41782 | 0.41782 | 0.41782 | 0.0 | 78.94 Neigh | 0.040594 | 0.040594 | 0.040594 | 0.0 | 7.67 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.38 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.13 Other | | 0.05221 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1300991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300991 -389.2584 -389.2584 255.32366 -47.223184 47.353248 765.84092 -389.2584 0 1301000 -389.26203 -389.26203 -75.69183 202.5527 -262.43427 -167.19391 -389.26203 0 1301100 -389.26336 -389.26336 -3.7895655 13.446825 8.3828588 -33.19838 -389.26336 0 1301200 -389.26341 -389.26341 -4.8395067 -4.1074561 -1.5513583 -8.8597057 -389.26341 0 1301300 -389.26342 -389.26342 -0.24515295 -1.9055998 -0.32984124 1.4999822 -389.26342 0 1301400 -389.26342 -389.26342 -0.48097654 -1.2672948 -0.070829544 -0.10480528 -389.26342 0 1301500 -389.26342 -389.26342 -0.011538065 0.0004890709 -0.024710885 -0.010392383 -389.26342 0 1301600 -389.26342 -389.26342 -0.011417734 -0.016782722 -0.012424991 -0.0050454875 -389.26342 0 1301700 -389.26342 -389.26342 0.0022395517 0.0051951424 -0.00045431389 0.0019778264 -389.26342 0 1301800 -389.26342 -389.26342 4.4894764e-06 2.3827955e-06 6.8622659e-06 4.2233679e-06 -389.26342 0 1301884 -389.26342 -389.26342 2.5464323e-09 -5.9923074e-10 9.4740043e-09 -1.2354766e-09 -389.26342 0 Loop time of 0.844148 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258397649 -389.263417207 -389.263417207 Force two-norm initial, final = 0.963684 1.46815e-11 Force max component initial, final = 0.925783 1.14577e-11 Final line search alpha, max atom move = 1 1.14577e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67122 | 0.67122 | 0.67122 | 0.0 | 79.51 Neigh | 0.059559 | 0.059559 | 0.059559 | 0.0 | 7.06 Comm | 0.028035 | 0.028035 | 0.028035 | 0.0 | 3.32 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.12 Other | | 0.0841 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301884 -389.211 -389.211 192.10229 -77.824393 21.139975 632.99128 -389.211 0 1301900 -389.21371 -389.21371 16.610841 16.627645 16.993853 16.211025 -389.21371 0 1302000 -389.21438 -389.21438 9.6787083 8.9603719 6.2308247 13.844928 -389.21438 0 1302100 -389.2144 -389.2144 1.2653952 0.67012071 0.73236458 2.3937003 -389.2144 0 1302200 -389.2144 -389.2144 0.064239862 1.8653343 -0.0036202978 -1.6689944 -389.2144 0 1302300 -389.2144 -389.2144 -0.015204026 -0.064286619 -0.023494964 0.042169506 -389.2144 0 1302400 -389.2144 -389.2144 -0.00037560159 0.00094648934 -0.0035637703 0.0014904761 -389.2144 0 1302500 -389.2144 -389.2144 -2.0385559e-05 -2.0006929e-05 -5.5403576e-05 1.4253829e-05 -389.2144 0 1302600 -389.2144 -389.2144 -4.1917434e-07 -6.1431394e-06 3.381207e-06 1.5044094e-06 -389.2144 0 1302616 -389.2144 -389.2144 -1.703192e-06 5.0544414e-06 7.1269473e-06 -1.7290965e-05 -389.2144 0 Loop time of 0.674368 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 = -389.210998511 -389.214397686 -389.214397686 Force two-norm initial, final = 0.7995 2.34774e-08 Force max component initial, final = 0.765542 2.09111e-08 Final line search alpha, max atom move = 1 2.09111e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 80.74 Neigh | 0.037741 | 0.037741 | 0.037741 | 0.0 | 5.60 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 3.32 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.12 Other | | 0.06872 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1302616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302616 -389.17464 -389.17464 135.10858 -81.122884 -2.2746965 488.72332 -389.17464 0 1302700 -389.17666 -389.17666 1.8109036 22.530222 -12.616444 -4.4810671 -389.17666 0 1302800 -389.17669 -389.17669 -0.81327658 -0.10084645 -1.9689113 -0.37007203 -389.17669 0 1302900 -389.17669 -389.17669 -0.84957208 0.61923404 -2.1224255 -1.0455248 -389.17669 0 1303000 -389.17669 -389.17669 -0.22530418 -0.21288804 -0.46476404 0.0017395475 -389.17669 0 1303100 -389.17669 -389.17669 -0.16553437 -0.088555018 -0.16852267 -0.23952542 -389.17669 0 1303200 -389.17669 -389.17669 -0.09683038 -0.066514111 -0.10241368 -0.12156335 -389.17669 0 1303300 -389.17669 -389.17669 -0.04390678 -0.068398148 -0.077473884 0.014151692 -389.17669 0 1303400 -389.17669 -389.17669 0.00024836673 -0.00064324772 0.0010685634 0.00031978446 -389.17669 0 1303500 -389.17669 -389.17669 7.6131679e-05 0.0001256281 6.8846578e-05 3.3920357e-05 -389.17669 0 1303600 -389.17669 -389.17669 2.0954635e-07 -6.0494022e-07 3.8902658e-06 -2.6566866e-06 -389.17669 0 1303687 -389.17669 -389.17669 6.887004e-08 6.8807831e-08 6.8197183e-08 6.9605106e-08 -389.17669 0 Loop time of 0.965181 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174636456 -389.176691924 -389.176691924 Force two-norm initial, final = 0.621188 1.80379e-10 Force max component initial, final = 0.591274 8.42073e-11 Final line search alpha, max atom move = 1 8.42073e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79641 | 0.79641 | 0.79641 | 0.0 | 82.51 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 3.62 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 3.24 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.13 Other | | 0.1011 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1303687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303687 -389.14924 -389.14924 116.37529 -3.7401201 -9.0291298 361.89512 -389.14924 0 1303700 -389.15017 -389.15017 -99.325661 -91.46747 -211.19371 4.6841933 -389.15017 0 1303800 -389.15042 -389.15042 -0.54402536 -4.3104628 -3.0247452 5.703132 -389.15042 0 1303900 -389.15042 -389.15042 0.048446917 -0.82214133 0.85507655 0.11240553 -389.15042 0 1304000 -389.15042 -389.15042 0.040278437 -0.090601495 0.073706378 0.13773043 -389.15042 0 1304100 -389.15042 -389.15042 -0.0053981069 -0.24607037 0.14126085 0.0886152 -389.15042 0 1304200 -389.15042 -389.15042 -1.6854631e-05 0.00050170929 -0.00028112781 -0.00027114537 -389.15042 0 1304279 -389.15042 -389.15042 4.1100123e-07 6.4895397e-05 -2.5830175e-05 -3.7832218e-05 -389.15042 0 Loop time of 0.511958 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 = -389.149238003 -389.150422225 -389.150422225 Force two-norm initial, final = 0.455668 9.63953e-08 Force max component initial, final = 0.437945 7.85478e-08 Final line search alpha, max atom move = 1 7.85478e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42814 | 0.42814 | 0.42814 | 0.0 | 83.63 Neigh | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.84 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05243 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1304279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304279 -389.13553 -389.13553 104.31408 84.409679 -9.7489546 238.28151 -389.13553 0 1304300 -389.13601 -389.13601 -10.042556 -20.663906 -9.4483503 -0.015412515 -389.13601 0 1304400 -389.1361 -389.1361 0.25494508 -0.15497082 -0.21821416 1.1380202 -389.1361 0 1304500 -389.1361 -389.1361 -0.6721931 -1.2414916 -0.017311356 -0.7577763 -389.1361 0 1304600 -389.1361 -389.1361 -0.46803507 -0.56892619 -0.28953348 -0.54564554 -389.1361 0 1304700 -389.1361 -389.1361 0.0012157662 0.0072938316 -0.0064663942 0.0028198613 -389.1361 0 1304800 -389.1361 -389.1361 0.0011533428 0.0010677369 0.0010389302 0.0013533613 -389.1361 0 1304900 -389.1361 -389.1361 4.5580132e-07 6.7233213e-06 1.0334893e-06 -6.3894067e-06 -389.1361 0 1305000 -389.1361 -389.1361 5.4616752e-09 -4.4340357e-08 3.293558e-08 2.7789803e-08 -389.1361 0 1305088 -389.1361 -389.1361 4.0276726e-09 -6.3990341e-10 1.072383e-08 1.9990915e-09 -389.1361 0 Loop time of 0.743064 on 1 procs for 809 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135531439 -389.136097555 -389.136097555 Force two-norm initial, final = 0.31858 1.5091e-11 Force max component initial, final = 0.288415 1.29826e-11 Final line search alpha, max atom move = 1 1.29826e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61795 | 0.61795 | 0.61795 | 0.0 | 83.16 Neigh | 0.02592 | 0.02592 | 0.02592 | 0.0 | 3.49 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 3.12 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.13 Other | | 0.07486 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1305088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305088 -389.13137 -389.13137 54.117614 76.784328 -13.67796 99.246473 -389.13137 0 1305100 -389.13147 -389.13147 16.094778 26.032045 0.67192337 21.580366 -389.13147 0 1305200 -389.13149 -389.13149 0.48319696 -0.21069599 1.3486438 0.31164308 -389.13149 0 1305300 -389.13149 -389.13149 0.15701007 -0.0039299135 0.41757644 0.057383675 -389.13149 0 1305400 -389.13149 -389.13149 0.03185893 -0.019025673 0.05325217 0.061350293 -389.13149 0 1305500 -389.13149 -389.13149 0.058413109 0.047193806 0.091111797 0.036933724 -389.13149 0 1305600 -389.13149 -389.13149 0.00017784748 0.0005539143 0.00041059602 -0.00043096786 -389.13149 0 1305700 -389.13149 -389.13149 3.2281463e-07 7.07084e-07 1.6086433e-07 1.0049557e-07 -389.13149 0 1305800 -389.13149 -389.13149 5.793696e-08 1.1708378e-08 5.6120392e-08 1.0598211e-07 -389.13149 0 1305877 -389.13149 -389.13149 -8.9037345e-10 -4.3256607e-10 -2.5076868e-09 2.6913248e-10 -389.13149 0 Loop time of 0.699707 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 = -389.131366071 -389.131492478 -389.131492478 Force two-norm initial, final = 0.158767 7.70345e-12 Force max component initial, final = 0.120147 3.03611e-12 Final line search alpha, max atom move = 1 3.03611e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58992 | 0.58992 | 0.58992 | 0.0 | 84.31 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 1.79 Comm | 0.02203 | 0.02203 | 0.02203 | 0.0 | 3.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.14 Other | | 0.07413 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1305877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305877 -389.13321 -389.13321 -19.309993 0.75175583 -18.656043 -40.025692 -389.13321 0 1305900 -389.13321 -389.13321 3.7170661 3.4283015 4.552325 3.1705718 -389.13321 0 1306000 -389.13322 -389.13322 -0.9907248 -1.6820426 0.50267885 -1.7928106 -389.13322 0 1306100 -389.13322 -389.13322 -0.33363315 -0.72656734 0.20384662 -0.47817874 -389.13322 0 1306200 -389.13322 -389.13322 0.25283291 -0.14077125 0.63855849 0.2607115 -389.13322 0 1306300 -389.13322 -389.13322 -0.00085059646 0.0029845089 0.0005203986 -0.0060566969 -389.13322 0 1306400 -389.13322 -389.13322 -0.00011241007 -0.00014563118 -0.00012099716 -7.0601878e-05 -389.13322 0 1306500 -389.13322 -389.13322 -2.2895083e-05 -3.6722086e-05 -1.0824538e-05 -2.1138624e-05 -389.13322 0 1306600 -389.13322 -389.13322 4.0335702e-07 7.293668e-07 1.1213756e-06 -6.4067131e-07 -389.13322 0 1306700 -389.13322 -389.13322 1.3798853e-08 1.9021833e-10 3.4046096e-08 7.1602436e-09 -389.13322 0 1306754 -389.13322 -389.13322 -1.8456984e-09 -1.9021632e-09 -1.1831528e-09 -2.4517793e-09 -389.13322 0 Loop time of 0.772215 on 1 procs for 877 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 = -389.133208854 -389.1332156 -389.1332156 Force two-norm initial, final = 0.0537899 5.10584e-12 Force max component initial, final = 0.0484588 2.96834e-12 Final line search alpha, max atom move = 1 2.96834e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6515 | 0.6515 | 0.6515 | 0.0 | 84.37 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 1.46 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 3.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.14 Other | | 0.08348 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1306754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306754 -389.14142 -389.14142 -85.653058 -68.255835 -21.506349 -167.19699 -389.14142 0 1306800 -389.14163 -389.14163 8.9049884 8.8307359 -6.7336008 24.61783 -389.14163 0 1306900 -389.14165 -389.14165 -0.85548137 -2.5139741 2.8869805 -2.9394505 -389.14165 0 1307000 -389.14165 -389.14165 0.13682932 0.093691158 -0.079398191 0.396195 -389.14165 0 1307100 -389.14165 -389.14165 -0.0071846075 0.22596175 -0.11806976 -0.12944582 -389.14165 0 1307200 -389.14165 -389.14165 0.00016721287 5.7555491e-05 0.00023718263 0.00020690047 -389.14165 0 1307300 -389.14165 -389.14165 -2.6194262e-05 -4.9657954e-05 2.5582849e-06 -3.1483118e-05 -389.14165 0 1307400 -389.14165 -389.14165 -4.3343477e-08 -2.1691515e-06 1.9965412e-06 4.257979e-08 -389.14165 0 1307487 -389.14165 -389.14165 -7.1621413e-09 -3.0519857e-08 -1.1695948e-08 2.0729381e-08 -389.14165 0 Loop time of 0.660501 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141417505 -389.141654955 -389.141654955 Force two-norm initial, final = 0.226035 5.0915e-11 Force max component initial, final = 0.202419 3.69458e-11 Final line search alpha, max atom move = 1 3.69458e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54585 | 0.54585 | 0.54585 | 0.0 | 82.64 Neigh | 0.022417 | 0.022417 | 0.022417 | 0.0 | 3.39 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 3.26 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.14 Other | | 0.06964 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 53 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 : 1307487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307487 -389.15982 -389.15982 -117.44365 -63.015062 -19.213238 -270.10265 -389.15982 0 1307500 -389.16037 -389.16037 66.027166 15.358437 97.756587 84.966475 -389.16037 0 1307600 -389.16051 -389.16051 0.73667342 -2.7972087 -0.63444096 5.6416699 -389.16051 0 1307700 -389.16052 -389.16052 -0.22807598 -0.61408874 0.64636708 -0.71650629 -389.16052 0 1307800 -389.16052 -389.16052 -0.16259097 -0.0057454774 -0.75500428 0.27297686 -389.16052 0 1307900 -389.16052 -389.16052 0.056524722 0.070863919 -0.0044927533 0.103203 -389.16052 0 1308000 -389.16052 -389.16052 0.00079174362 0.0023053788 -0.0023709083 0.0024407603 -389.16052 0 1308100 -389.16052 -389.16052 0.0022438646 0.00051402372 0.0052019406 0.0010156294 -389.16052 0 1308200 -389.16052 -389.16052 0.00047141914 -0.0015501097 -0.0045661141 0.0075304813 -389.16052 0 1308300 -389.16052 -389.16052 -4.5680815e-09 -3.6523698e-08 -6.1747698e-09 2.8994223e-08 -389.16052 0 1308388 -389.16052 -389.16052 -2.2187757e-09 2.1097677e-08 -1.786514e-08 -9.8888647e-09 -389.16052 0 Loop time of 0.94323 on 1 procs for 901 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159816302 -389.160520796 -389.160520796 Force two-norm initial, final = 0.348528 3.59051e-11 Force max component initial, final = 0.326959 2.55348e-11 Final line search alpha, max atom move = 1 2.55348e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76143 | 0.76143 | 0.76143 | 0.0 | 80.73 Neigh | 0.03758 | 0.03758 | 0.03758 | 0.0 | 3.98 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 2.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.11 Other | | 0.1168 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308388 -389.19029 -389.19029 -99.897851 34.373089 -10.773533 -323.29311 -389.19029 0 1308400 -389.19118 -389.19118 -5.5828634 37.175999 17.593699 -71.518289 -389.19118 0 1308500 -389.19142 -389.19142 4.0932427 7.0137854 1.5877349 3.6782077 -389.19142 0 1308600 -389.19143 -389.19143 0.8528535 1.1338891 2.0086988 -0.58402742 -389.19143 0 1308700 -389.19143 -389.19143 -0.17454821 -0.26490869 -0.16779135 -0.090944583 -389.19143 0 1308800 -389.19143 -389.19143 -1.1750867e-05 0.00025581108 -0.00028207566 -8.9880174e-06 -389.19143 0 1308900 -389.19143 -389.19143 -6.7107613e-06 1.2189586e-06 -1.5479883e-05 -5.8713598e-06 -389.19143 0 1309000 -389.19143 -389.19143 1.1518653e-07 -4.6570896e-08 2.5354615e-07 1.3858432e-07 -389.19143 0 1309100 -389.19143 -389.19143 6.0739255e-08 8.8845565e-08 3.7545027e-08 5.5827175e-08 -389.19143 0 1309130 -389.19143 -389.19143 -1.076105e-08 -2.6659625e-08 -2.0376164e-08 1.4752639e-08 -389.19143 0 Loop time of 0.695798 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190287708 -389.19142764 -389.19142764 Force two-norm initial, final = 0.411402 4.54536e-11 Force max component initial, final = 0.391268 3.22581e-11 Final line search alpha, max atom move = 1 3.22581e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55672 | 0.55672 | 0.55672 | 0.0 | 80.01 Neigh | 0.042687 | 0.042687 | 0.042687 | 0.0 | 6.13 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 3.36 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.13 Other | | 0.07195 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1309130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309130 -389.23104 -389.23104 -79.137157 120.66382 -6.3098156 -351.76548 -389.23104 0 1309200 -389.23254 -389.23254 -16.833643 -17.629041 -6.7192009 -26.152687 -389.23254 0 1309300 -389.23261 -389.23261 -5.0933722 -6.7936821 -6.2874439 -2.1989906 -389.23261 0 1309400 -389.23262 -389.23262 1.0726987 0.92683527 1.3138309 0.97743005 -389.23262 0 1309500 -389.23262 -389.23262 0.21731948 0.90766548 -0.13070618 -0.12500086 -389.23262 0 1309600 -389.23262 -389.23262 0.012568212 0.016823768 0.023549144 -0.0026682757 -389.23262 0 1309700 -389.23262 -389.23262 0.0023374693 0.0015213095 0.0015190966 0.0039720018 -389.23262 0 1309702 -389.23262 -389.23262 0.0071514192 0.0028610542 0.032243519 -0.013650315 -389.23262 0 Loop time of 0.70651 on 1 procs for 572 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231043783 -389.232616029 -389.232616029 Force two-norm initial, final = 0.472785 4.30459e-05 Force max component initial, final = 0.425641 3.90082e-05 Final line search alpha, max atom move = 1 3.90082e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49766 | 0.49766 | 0.49766 | 0.0 | 70.44 Neigh | 0.090915 | 0.090915 | 0.090915 | 0.0 | 12.87 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 4.57 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.09 Other | | 0.08487 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309702 -389.28029 -389.28029 -97.22158 124.08296 -17.337133 -398.41056 -389.28029 0 1309800 -389.2825 -389.2825 23.944741 29.059428 27.937013 14.837783 -389.2825 0 1309900 -389.28252 -389.28252 -0.33404707 -0.75663671 0.025002493 -0.27050699 -389.28252 0 1310000 -389.28252 -389.28252 -0.42629002 -1.2852153 -0.90432253 0.91066777 -389.28252 0 1310100 -389.28252 -389.28252 0.020410434 0.020109306 0.027478108 0.013643888 -389.28252 0 1310200 -389.28252 -389.28252 -5.890738e-05 -9.9377023e-05 -3.567225e-05 -4.1672866e-05 -389.28252 0 1310300 -389.28252 -389.28252 -1.5524128e-05 -7.2057914e-06 -1.5876113e-05 -2.3490478e-05 -389.28252 0 1310400 -389.28252 -389.28252 1.5799283e-08 1.2920749e-08 8.7911688e-09 2.5685931e-08 -389.28252 0 1310408 -389.28252 -389.28252 3.5934739e-09 1.1687114e-08 -5.6355688e-09 4.7288763e-09 -389.28252 0 Loop time of 0.64753 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 = -389.280287701 -389.28252198 -389.28252198 Force two-norm initial, final = 0.534463 1.89644e-11 Force max component initial, final = 0.481989 1.41346e-11 Final line search alpha, max atom move = 1 1.41346e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51642 | 0.51642 | 0.51642 | 0.0 | 79.75 Neigh | 0.044107 | 0.044107 | 0.044107 | 0.0 | 6.81 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 3.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.13 Other | | 0.06443 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310408 -389.33823 -389.33823 -146.7792 80.664949 -35.823677 -485.17888 -389.33823 0 1310500 -389.3414 -389.3414 21.503779 1.7074084 50.941591 11.862336 -389.3414 0 1310600 -389.34148 -389.34148 0.30269493 1.9916579 2.0102186 -3.0937917 -389.34148 0 1310700 -389.34148 -389.34148 1.7321445 3.1306133 0.457183 1.6086373 -389.34148 0 1310800 -389.34148 -389.34148 -0.067424649 -0.47812699 -0.14242688 0.41827993 -389.34148 0 1310900 -389.34148 -389.34148 -0.00092346678 -0.00028938358 -0.0008228256 -0.0016581912 -389.34148 0 1310993 -389.34148 -389.34148 7.461993e-05 4.6085906e-05 4.72759e-05 0.00013049799 -389.34148 0 Loop time of 0.534711 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 = -389.338229839 -389.341481668 -389.341481668 Force two-norm initial, final = 0.630748 2.80314e-07 Force max component initial, final = 0.586822 1.57839e-07 Final line search alpha, max atom move = 1 1.57839e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 80.18 Neigh | 0.033993 | 0.033993 | 0.033993 | 0.0 | 6.36 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 3.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.12 Other | | 0.05333 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310993 -389.40532 -389.40532 -197.02696 60.834284 -44.463231 -607.45194 -389.40532 0 1311000 -389.40816 -389.40816 44.626346 68.454753 -19.957092 85.381375 -389.40816 0 1311100 -389.40983 -389.40983 -32.132169 -81.647145 -41.864591 27.115229 -389.40983 0 1311200 -389.40986 -389.40986 0.9371163 1.6263419 1.1156171 0.069389962 -389.40986 0 1311300 -389.40986 -389.40986 0.078836569 -0.06479475 -0.42889779 0.73020225 -389.40986 0 1311400 -389.40986 -389.40986 -0.37508516 -0.38335259 -0.39774041 -0.34416248 -389.40986 0 1311500 -389.40986 -389.40986 0.0012186797 0.0022935321 0.0002039339 0.0011585732 -389.40986 0 1311525 -389.40986 -389.40986 0.00013823858 -0.00053147417 0.00080268058 0.00014350934 -389.40986 0 Loop time of 0.598202 on 1 procs for 532 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40531618 -389.409864788 -389.409864788 Force two-norm initial, final = 0.775021 1.52799e-06 Force max component initial, final = 0.734472 9.70141e-07 Final line search alpha, max atom move = 1 9.70141e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42656 | 0.42656 | 0.42656 | 0.0 | 71.31 Neigh | 0.085842 | 0.085842 | 0.085842 | 0.0 | 14.35 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 3.03 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.06687 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1311525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311525 -389.48039 -389.48039 -233.45078 64.80223 -44.956783 -720.1978 -389.48039 0 1311600 -389.48591 -389.48591 -12.480312 -2.8965985 -17.741245 -16.803092 -389.48591 0 1311700 -389.486 -389.486 3.1795799 0.079088839 3.747831 5.7118199 -389.486 0 1311800 -389.48601 -389.48601 -0.0012247246 0.32269947 -0.32257682 -0.0037968255 -389.48601 0 1311900 -389.48601 -389.48601 0.034479907 0.0067397378 0.33385334 -0.23715336 -389.48601 0 1312000 -389.48601 -389.48601 -0.0021751406 -0.0027507348 -0.003732196 -4.2491049e-05 -389.48601 0 1312100 -389.48601 -389.48601 5.3759825e-05 8.7642241e-05 4.3434854e-05 3.0202381e-05 -389.48601 0 1312200 -389.48601 -389.48601 -3.4310061e-06 -1.0942423e-05 -4.1464447e-06 4.7958494e-06 -389.48601 0 1312300 -389.48601 -389.48601 -5.9213698e-09 8.8596595e-08 7.8937087e-08 -1.8529779e-07 -389.48601 0 1312378 -389.48601 -389.48601 1.4909933e-08 7.6407653e-09 9.7538096e-09 2.7335225e-08 -389.48601 0 Loop time of 0.894929 on 1 procs for 853 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480391423 -389.486013015 -389.486013015 Force two-norm initial, final = 0.909115 3.75823e-11 Force max component initial, final = 0.870423 3.30388e-11 Final line search alpha, max atom move = 1 3.30388e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70854 | 0.70854 | 0.70854 | 0.0 | 79.17 Neigh | 0.05976 | 0.05976 | 0.05976 | 0.0 | 6.68 Comm | 0.03654 | 0.03654 | 0.03654 | 0.0 | 4.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.11 Other | | 0.08894 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 124 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 : 1312378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312378 -389.55858 -389.55858 -232.1829 72.706606 -42.167952 -727.08736 -389.55858 0 1312400 -389.56293 -389.56293 -60.345374 13.320279 -91.026177 -103.33022 -389.56293 0 1312500 -389.56382 -389.56382 3.7556108 1.8779115 3.940307 5.448614 -389.56382 0 1312600 -389.56384 -389.56384 -0.42892471 -0.48411969 -1.3242267 0.52157229 -389.56384 0 1312700 -389.56384 -389.56384 -0.44876675 -1.5415888 -0.0019799953 0.19726853 -389.56384 0 1312800 -389.56385 -389.56385 0.053241784 0.20793839 -0.041755535 -0.0064575028 -389.56385 0 1312900 -389.56385 -389.56385 0.02323305 0.018249638 -0.040585701 0.092035213 -389.56385 0 1313000 -389.56385 -389.56385 0.00023929051 0.00029170572 -0.00033262934 0.00075879513 -389.56385 0 1313100 -389.56385 -389.56385 1.1972529e-06 -1.4558334e-06 -2.8593721e-05 3.3641313e-05 -389.56385 0 1313102 -389.56385 -389.56385 0.0001055894 0.00010823653 0.00011074243 9.7789234e-05 -389.56385 0 Loop time of 0.779912 on 1 procs for 724 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558584307 -389.56384537 -389.56384537 Force two-norm initial, final = 0.915824 2.24718e-07 Force max component initial, final = 0.878323 1.33721e-07 Final line search alpha, max atom move = 1 1.33721e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60704 | 0.60704 | 0.60704 | 0.0 | 77.83 Neigh | 0.061273 | 0.061273 | 0.061273 | 0.0 | 7.86 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 4.29 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.11 Other | | 0.07709 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1313102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313102 -389.62871 -389.62871 -187.10366 71.010463 -31.502601 -600.81884 -389.62871 0 1313200 -389.63211 -389.63211 -27.219745 -55.089732 8.9908274 -35.560332 -389.63211 0 1313300 -389.63215 -389.63215 -0.31631563 2.4411902 -2.7428184 -0.64731864 -389.63215 0 1313400 -389.63215 -389.63215 0.073470753 -0.15981216 0.36101868 0.019205738 -389.63215 0 1313500 -389.63215 -389.63215 -0.065639749 -0.10956492 -0.042502331 -0.044851991 -389.63215 0 1313600 -389.63215 -389.63215 0.00044504574 0.00078885961 0.00077650013 -0.00023022252 -389.63215 0 1313700 -389.63215 -389.63215 -0.00011924105 -0.00012481888 -0.00012281659 -0.00011008768 -389.63215 0 1313800 -389.63215 -389.63215 2.2598015e-05 2.9346647e-05 4.125694e-06 3.4321704e-05 -389.63215 0 1313900 -389.63215 -389.63215 -6.1063907e-08 -8.774866e-08 8.8429278e-09 -1.0428599e-07 -389.63215 0 1313962 -389.63215 -389.63215 3.7224424e-10 9.1628295e-10 8.5174129e-11 1.1527566e-10 -389.63215 0 Loop time of 0.90124 on 1 procs for 860 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.62871013 -389.632151814 -389.632151814 Force two-norm initial, final = 0.75882 2.31443e-12 Force max component initial, final = 0.725472 1.10592e-12 Final line search alpha, max atom move = 1 1.10592e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72664 | 0.72664 | 0.72664 | 0.0 | 80.63 Neigh | 0.040025 | 0.040025 | 0.040025 | 0.0 | 4.44 Comm | 0.033987 | 0.033987 | 0.033987 | 0.0 | 3.77 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.11 Other | | 0.09942 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1313962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313962 -389.67659 -389.67659 -122.14187 42.705279 -11.885304 -397.24558 -389.67659 0 1314000 -389.6779 -389.6779 -10.089805 39.978305 -20.609462 -49.638258 -389.6779 0 1314100 -389.67799 -389.67799 -1.8419485 -3.3967402 0.79840422 -2.9275095 -389.67799 0 1314200 -389.67799 -389.67799 0.59428834 -0.27554456 0.35872925 1.6996803 -389.67799 0 1314300 -389.678 -389.678 0.34359276 1.0482455 -0.14862076 0.13115359 -389.678 0 1314400 -389.678 -389.678 -0.10093082 -0.12236838 -0.10086674 -0.079557335 -389.678 0 1314416 -389.678 -389.678 0.11001164 0.10495707 0.14805416 0.077023685 -389.678 0 Loop time of 0.461431 on 1 procs for 454 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.676587512 -389.677995086 -389.677995086 Force two-norm initial, final = 0.500428 0.000242399 Force max component initial, final = 0.479515 0.000178686 Final line search alpha, max atom move = 1 0.000178686 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36599 | 0.36599 | 0.36599 | 0.0 | 79.32 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 8.23 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 3.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.11 Other | | 0.0419 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1314416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314416 -389.69138 -389.69138 -57.429529 -17.313096 10.05395 -165.02944 -389.69138 0 1314500 -389.69154 -389.69154 -3.3086259 -4.2786565 -0.21147884 -5.4357425 -389.69154 0 1314600 -389.69155 -389.69155 1.0110696 3.374963 0.33340548 -0.67515976 -389.69155 0 1314700 -389.69155 -389.69155 0.044628113 -0.93001611 -0.14422043 1.2081209 -389.69155 0 1314800 -389.69155 -389.69155 0.24078722 0.24542146 0.12252198 0.35441822 -389.69155 0 1314900 -389.69155 -389.69155 0.014776894 0.011485641 0.013736756 0.019108286 -389.69155 0 1314989 -389.69155 -389.69155 9.3179654e-05 -0.00013012361 8.8277299e-05 0.00032138527 -389.69155 0 Loop time of 0.598156 on 1 procs for 573 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.691383446 -389.691547698 -389.691547698 Force two-norm initial, final = 0.204704 7.28308e-07 Force max component initial, final = 0.199171 3.87883e-07 Final line search alpha, max atom move = 1 3.87883e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49324 | 0.49324 | 0.49324 | 0.0 | 82.46 Neigh | 0.03273 | 0.03273 | 0.03273 | 0.0 | 5.47 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 2.96 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.05367 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1314989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314989 -389.66936 -389.66936 5.3793012 -93.090798 26.103071 83.12563 -389.66936 0 1315000 -389.66954 -389.66954 4.6578814 8.7897786 4.3186011 0.86526456 -389.66954 0 1315100 -389.66956 -389.66956 -1.5331161 -0.79088605 -1.5361836 -2.2722786 -389.66956 0 1315200 -389.66956 -389.66956 0.1055964 0.14122416 0.18710995 -0.011544914 -389.66956 0 1315300 -389.66956 -389.66956 0.22134534 0.1580463 0.28615278 0.21983695 -389.66956 0 1315400 -389.66956 -389.66956 0.0099424639 0.016557406 0.014497032 -0.001227046 -389.66956 0 1315500 -389.66956 -389.66956 3.463497e-05 0.00079567345 -0.00042077495 -0.00027099358 -389.66956 0 1315600 -389.66956 -389.66956 1.5941051e-05 2.5861586e-05 1.6765495e-05 5.196074e-06 -389.66956 0 1315666 -389.66956 -389.66956 -9.8580566e-09 4.928971e-08 -1.8030075e-07 1.0143687e-07 -389.66956 0 Loop time of 0.711383 on 1 procs for 677 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.669356059 -389.66955862 -389.66955862 Force two-norm initial, final = 0.166377 2.76097e-10 Force max component initial, final = 0.112341 2.17582e-10 Final line search alpha, max atom move = 1 2.17582e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60863 | 0.60863 | 0.60863 | 0.0 | 85.56 Neigh | 0.018681 | 0.018681 | 0.018681 | 0.0 | 2.63 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 2.65 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06426 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1315666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315666 -389.61494 -389.61494 74.132997 -153.81771 34.324336 341.89236 -389.61494 0 1315700 -389.61634 -389.61634 -2.0643825 -24.49501 -15.651786 33.953648 -389.61634 0 1315800 -389.61645 -389.61645 -0.032615342 -0.26240204 -0.58551422 0.75007023 -389.61645 0 1315900 -389.61645 -389.61645 0.22073744 0.15526534 0.24798484 0.25896213 -389.61645 0 1316000 -389.61645 -389.61645 -0.081532405 -0.001462398 -0.29635029 0.05321547 -389.61645 0 1316100 -389.61645 -389.61645 -0.0062502703 0.029628177 -0.036886864 -0.011492124 -389.61645 0 1316200 -389.61645 -389.61645 -3.0009712e-05 -2.8091004e-05 -4.3095014e-05 -1.8843118e-05 -389.61645 0 1316300 -389.61645 -389.61645 -7.6110189e-08 -6.0933355e-08 -9.0715317e-08 -7.6681895e-08 -389.61645 0 1316400 -389.61645 -389.61645 -3.0826966e-09 -1.7012826e-09 -1.805068e-09 -5.7417392e-09 -389.61645 0 Loop time of 0.718298 on 1 procs for 734 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.614944162 -389.616446081 -389.616446081 Force two-norm initial, final = 0.481408 7.89834e-12 Force max component initial, final = 0.412601 6.92866e-12 Final line search alpha, max atom move = 1 6.92866e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60277 | 0.60277 | 0.60277 | 0.0 | 83.92 Neigh | 0.027486 | 0.027486 | 0.027486 | 0.0 | 3.83 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.12 Other | | 0.06604 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1316400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316400 -389.53907 -389.53907 150.19588 -173.97072 39.78907 584.7693 -389.53907 0 1316500 -389.54258 -389.54258 -2.8536889 -21.934334 3.4913275 9.8819393 -389.54258 0 1316600 -389.54259 -389.54259 -0.26638487 -0.31377542 -0.22854263 -0.25683655 -389.54259 0 1316700 -389.54259 -389.54259 0.51368966 0.37865248 0.74838095 0.41403555 -389.54259 0 1316800 -389.54259 -389.54259 -0.0019437269 0.064818947 -0.069151359 -0.0014987692 -389.54259 0 1316900 -389.54259 -389.54259 -8.4272646e-07 -7.0665795e-06 -5.9533128e-06 1.0491713e-05 -389.54259 0 1317000 -389.54259 -389.54259 -9.0238719e-07 -3.7765477e-06 1.4997287e-05 -1.39279e-05 -389.54259 0 1317100 -389.54259 -389.54259 -3.723734e-08 -8.374995e-08 1.3833672e-08 -4.1795743e-08 -389.54259 0 1317106 -389.54259 -389.54259 -1.9059523e-09 -3.7024874e-10 -5.0911717e-09 -2.5643658e-10 -389.54259 0 Loop time of 0.729468 on 1 procs for 706 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539073313 -389.542588085 -389.542588085 Force two-norm initial, final = 0.774197 1.90991e-11 Force max component initial, final = 0.7058 6.14616e-12 Final line search alpha, max atom move = 1 6.14616e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57835 | 0.57835 | 0.57835 | 0.0 | 79.28 Neigh | 0.044637 | 0.044637 | 0.044637 | 0.0 | 6.12 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.96 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.12 Other | | 0.0839 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1317106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317106 -389.45527 -389.45527 218.06476 -153.31896 45.693805 761.81942 -389.45527 0 1317200 -389.46054 -389.46054 -7.323208 -31.859754 2.2787006 7.6114296 -389.46054 0 1317300 -389.46058 -389.46058 -0.43890544 0.01798511 -0.6409817 -0.69371974 -389.46058 0 1317400 -389.46058 -389.46058 -0.67312261 -0.6730113 0.41159372 -1.7579503 -389.46058 0 1317500 -389.46058 -389.46058 0.012494659 0.086363399 -0.017054266 -0.031825158 -389.46058 0 1317600 -389.46058 -389.46058 -0.010208027 0.033366482 -0.068506217 0.0045156549 -389.46058 0 1317700 -389.46058 -389.46058 -0.00080416367 -0.001216695 -0.00040169461 -0.00079410139 -389.46058 0 1317800 -389.46058 -389.46058 -5.5176649e-07 -5.3120346e-08 -2.3240049e-07 -1.3697786e-06 -389.46058 0 1317889 -389.46058 -389.46058 1.8197826e-08 2.5370936e-08 4.3158909e-09 2.4906651e-08 -389.46058 0 Loop time of 0.847211 on 1 procs for 783 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455274086 -389.460577727 -389.460577727 Force two-norm initial, final = 0.979979 5.20301e-11 Force max component initial, final = 0.919735 3.06458e-11 Final line search alpha, max atom move = 1 3.06458e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67982 | 0.67982 | 0.67982 | 0.0 | 80.24 Neigh | 0.042058 | 0.042058 | 0.042058 | 0.0 | 4.96 Comm | 0.034064 | 0.034064 | 0.034064 | 0.0 | 4.02 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.12 Other | | 0.09011 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1317889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317889 -389.50011 -389.50011 -197.25144 -73.857149 9.7734708 -527.67063 -389.50011 0 1317900 -389.50183 -389.50183 28.682073 -135.57023 48.943234 172.67322 -389.50183 0 1318000 -389.50246 -389.50246 -5.3281309 -2.8287063 -14.445325 1.2896389 -389.50246 0 1318100 -389.50248 -389.50248 1.1606574 1.418489 -0.78286518 2.8463484 -389.50248 0 1318200 -389.50248 -389.50248 0.0024582592 -0.018494328 0.013545128 0.012323979 -389.50248 0 1318211 -389.50248 -389.50248 -0.019894531 -0.016136873 -0.021347131 -0.022199588 -389.50248 0 Loop time of 0.376958 on 1 procs for 322 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500108619 -389.502475499 -389.502475499 Force two-norm initial, final = 0.664217 4.24628e-05 Force max component initial, final = 0.637297 2.68118e-05 Final line search alpha, max atom move = 1 2.68118e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27785 | 0.27785 | 0.27785 | 0.0 | 73.71 Neigh | 0.048977 | 0.048977 | 0.048977 | 0.0 | 12.99 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 2.91 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.09 Other | | 0.03875 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1318211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318211 -389.41956 -389.41956 244.20041 -126.43752 67.98664 791.05212 -389.41956 0 1318300 -389.42491 -389.42491 -4.4471198 -2.0972688 -9.2982052 -1.9458854 -389.42491 0 1318400 -389.42497 -389.42497 -1.5293541 -1.6689655 -0.38045115 -2.5386458 -389.42497 0 1318500 -389.42497 -389.42497 -0.015072271 -0.0042674214 -0.099906794 0.058957402 -389.42497 0 1318600 -389.42497 -389.42497 -0.00038890206 -0.0033091129 -0.0032316191 0.0053740259 -389.42497 0 1318700 -389.42497 -389.42497 8.5182835e-06 0.00019591255 -0.00010403849 -6.6319215e-05 -389.42497 0 1318796 -389.42497 -389.42497 -8.2794918e-08 -8.98605e-07 5.5334798e-07 9.687227e-08 -389.42497 0 Loop time of 0.628341 on 1 procs for 585 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419563626 -389.424967361 -389.424967361 Force two-norm initial, final = 1.00919 1.61108e-09 Force max component initial, final = 0.955083 1.08551e-09 Final line search alpha, max atom move = 1 1.08551e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50215 | 0.50215 | 0.50215 | 0.0 | 79.92 Neigh | 0.036859 | 0.036859 | 0.036859 | 0.0 | 5.87 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 4.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.06238 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1318796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318796 -389.35012 -389.35012 271.45711 -61.084901 76.956657 798.49956 -389.35012 0 1318800 -389.35204 -389.35204 -881.9431 -1258.7051 -1348.0741 -39.050086 -389.35204 0 1318900 -389.35548 -389.35548 -20.185528 -28.379462 11.528931 -43.706053 -389.35548 0 1319000 -389.35552 -389.35552 0.488026 0.093560601 -0.080265654 1.4507831 -389.35552 0 1319100 -389.35552 -389.35552 1.6777017 3.0266803 0.94683756 1.0595873 -389.35552 0 1319200 -389.35552 -389.35552 0.090842993 0.082128708 0.073279127 0.11712114 -389.35552 0 1319300 -389.35552 -389.35552 0.0055939445 0.00010765451 -0.00080718775 0.017481367 -389.35552 0 1319400 -389.35552 -389.35552 0.0016720537 0.0019643292 0.0015379651 0.0015138668 -389.35552 0 1319500 -389.35552 -389.35552 3.8238417e-08 -3.5821043e-05 -3.5284525e-05 7.1220283e-05 -389.35552 0 1319600 -389.35552 -389.35552 -1.2875903e-08 3.2138047e-08 -3.1490501e-08 -3.9275256e-08 -389.35552 0 1319700 -389.35552 -389.35552 2.2137375e-09 9.7282918e-09 -5.7133757e-09 2.6262966e-09 -389.35552 0 1319774 -389.35552 -389.35552 2.209086e-09 2.8866668e-09 1.1820215e-09 2.5585699e-09 -389.35552 0 Loop time of 1.0277 on 1 procs for 978 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350122487 -389.355520188 -389.355520188 Force two-norm initial, final = 1.00847 1.44554e-11 Force max component initial, final = 0.964487 3.48854e-12 Final line search alpha, max atom move = 1 3.48854e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85007 | 0.85007 | 0.85007 | 0.0 | 82.72 Neigh | 0.044776 | 0.044776 | 0.044776 | 0.0 | 4.36 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 2.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0094976 | 0.0094976 | 0.0094976 | 0.0 | 0.92 Other | | 0.09353 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319774 -389.29435 -389.29435 259.96762 -25.317754 69.815669 735.40495 -389.29435 0 1319800 -389.29837 -389.29837 -0.91776155 -38.477256 32.810469 2.9135023 -389.29837 0 1319900 -389.29885 -389.29885 1.9804935 1.920411 2.2843136 1.7367558 -389.29885 0 1320000 -389.29886 -389.29886 0.008165565 0.08577148 -0.033462623 -0.027812162 -389.29886 0 1320100 -389.29886 -389.29886 -0.1539852 -1.2714681 0.24289898 0.56661355 -389.29886 0 1320200 -389.29886 -389.29886 -0.24380103 -0.27921503 -0.18035875 -0.27182929 -389.29886 0 1320300 -389.29886 -389.29886 -0.011286458 -0.012571818 -0.0088830023 -0.012404553 -389.29886 0 1320400 -389.29886 -389.29886 -1.8888626e-06 8.5016883e-07 2.2398488e-06 -8.7566055e-06 -389.29886 0 1320500 -389.29886 -389.29886 -1.9346811e-08 -6.512429e-07 2.8436005e-07 3.0884242e-07 -389.29886 0 1320600 -389.29886 -389.29886 1.6861226e-08 5.121895e-08 5.9076316e-10 -1.226035e-09 -389.29886 0 1320603 -389.29886 -389.29886 -1.0059369e-08 -1.9489815e-08 7.7848824e-09 -1.8473175e-08 -389.29886 0 Loop time of 0.878263 on 1 procs for 829 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294348019 -389.298864999 -389.298864999 Force two-norm initial, final = 0.925059 3.56336e-11 Force max component initial, final = 0.8887 2.35635e-11 Final line search alpha, max atom move = 1 2.35635e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68015 | 0.68015 | 0.68015 | 0.0 | 77.44 Neigh | 0.056132 | 0.056132 | 0.056132 | 0.0 | 6.39 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 3.96 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.03 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.11 Other | | 0.106 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1320603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320603 -389.25251 -389.25251 204.63706 -45.711812 44.168466 615.45452 -389.25251 0 1320700 -389.25558 -389.25558 -3.6793242 5.3235674 -16.185239 -0.17630087 -389.25558 0 1320800 -389.25563 -389.25563 -3.5264273 -6.9224998 -2.4445104 -1.2122718 -389.25563 0 1320900 -389.25563 -389.25563 -0.36957302 -0.97074605 -0.010858864 -0.12711413 -389.25563 0 1321000 -389.25563 -389.25563 0.014596115 0.30090649 -0.17330307 -0.083815076 -389.25563 0 1321100 -389.25563 -389.25563 0.0027985881 0.0092043873 -0.016822398 0.016013775 -389.25563 0 1321114 -389.25563 -389.25563 0.027197776 -0.012541213 0.060995973 0.033138567 -389.25563 0 Loop time of 0.553791 on 1 procs for 511 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252512884 -389.255627428 -389.255627428 Force two-norm initial, final = 0.77325 8.65211e-05 Force max component initial, final = 0.744086 7.3771e-05 Final line search alpha, max atom move = 1 7.3771e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40917 | 0.40917 | 0.40917 | 0.0 | 73.88 Neigh | 0.065108 | 0.065108 | 0.065108 | 0.0 | 11.76 Comm | 0.027913 | 0.027913 | 0.027913 | 0.0 | 5.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.11 Other | | 0.05087 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 117 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 : 1321114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321114 -389.22268 -389.22268 151.10536 -44.935388 19.533213 478.71826 -389.22268 0 1321200 -389.22452 -389.22452 -8.6078813 -23.882276 8.0743914 -10.015759 -389.22452 0 1321300 -389.22455 -389.22455 0.83308355 0.10535635 2.9578236 -0.56392934 -389.22455 0 1321400 -389.22455 -389.22455 -1.0192011 -0.77612608 -0.78188215 -1.4995951 -389.22455 0 1321500 -389.22455 -389.22455 0.016301825 -0.0037120567 0.029811863 0.022805667 -389.22455 0 1321600 -389.22455 -389.22455 -0.0085415726 0.012766943 0.023087306 -0.061478967 -389.22455 0 1321700 -389.22455 -389.22455 -0.00020654286 -0.00053593782 -0.00042754747 0.0003438567 -389.22455 0 1321800 -389.22455 -389.22455 -0.00077152514 -0.0010223464 -0.00025498644 -0.0010372426 -389.22455 0 1321900 -389.22455 -389.22455 -1.2477329e-06 -1.0525181e-06 -1.2922091e-06 -1.3984716e-06 -389.22455 0 1322000 -389.22455 -389.22455 2.5879748e-08 2.3441058e-08 4.4204815e-08 9.9933701e-09 -389.22455 0 1322007 -389.22455 -389.22455 1.8546661e-10 -6.3611315e-09 6.1958878e-09 7.2164355e-10 -389.22455 0 Loop time of 0.807869 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222682101 -389.224553353 -389.224553353 Force two-norm initial, final = 0.601027 1.40514e-11 Force max component initial, final = 0.578986 7.69571e-12 Final line search alpha, max atom move = 1 7.69571e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66613 | 0.66613 | 0.66613 | 0.0 | 82.46 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 3.77 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 3.22 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.13 Other | | 0.08407 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1322007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322007 -389.20438 -389.20438 129.85151 31.070682 8.566482 349.91737 -389.20438 0 1322100 -389.20539 -389.20539 2.6240849 -1.1788169 5.3086385 3.7424332 -389.20539 0 1322200 -389.20539 -389.20539 -0.77015377 0.032844452 -1.747881 -0.59542479 -389.20539 0 1322300 -389.20539 -389.20539 -1.1201732 -0.83014532 -2.278968 -0.2514063 -389.20539 0 1322400 -389.20539 -389.20539 -0.043283825 -0.044424949 -0.039915223 -0.045511301 -389.20539 0 1322500 -389.20539 -389.20539 -0.00046337162 -0.0021667016 -0.00040405049 0.0011806372 -389.20539 0 1322538 -389.20539 -389.20539 -0.00013449992 0.00010480255 0.00017439417 -0.00068269647 -389.20539 0 Loop time of 0.477626 on 1 procs for 531 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 = -389.204377443 -389.205393677 -389.205393677 Force two-norm initial, final = 0.439239 2.01807e-06 Force max component initial, final = 0.423325 8.25926e-07 Final line search alpha, max atom move = 1 8.25926e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38614 | 0.38614 | 0.38614 | 0.0 | 80.85 Neigh | 0.027176 | 0.027176 | 0.027176 | 0.0 | 5.69 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 3.28 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.13 Other | | 0.04789 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1322538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322538 -389.19683 -389.19683 99.927855 86.712341 1.9078498 211.16337 -389.19683 0 1322600 -389.19721 -389.19721 -5.3031431 -2.7717168 -2.0502746 -11.087438 -389.19721 0 1322700 -389.19722 -389.19722 -0.59430805 -1.1759164 0.78842506 -1.3954328 -389.19722 0 1322800 -389.19722 -389.19722 -0.13278837 -0.67293852 0.19723678 0.077336638 -389.19722 0 1322900 -389.19722 -389.19722 -0.043840099 -0.023473083 -0.10669418 -0.0013530309 -389.19722 0 1323000 -389.19722 -389.19722 -0.013965869 -0.059129393 0.017289163 -5.7375682e-05 -389.19722 0 1323100 -389.19722 -389.19722 -0.032321133 -0.014952062 -0.0068151617 -0.075196175 -389.19722 0 1323200 -389.19722 -389.19722 -0.0025270411 -0.010849116 -0.0055745822 0.0088425755 -389.19722 0 1323300 -389.19722 -389.19722 -1.279412e-05 3.0876943e-05 1.8559002e-05 -8.7818306e-05 -389.19722 0 1323400 -389.19722 -389.19722 5.4087565e-08 5.354061e-08 3.0298945e-08 7.8423141e-08 -389.19722 0 1323500 -389.19722 -389.19722 -1.3737059e-09 1.1041705e-08 -8.8116744e-09 -6.3511485e-09 -389.19722 0 1323523 -389.19722 -389.19722 -1.2107858e-09 4.9237551e-09 -8.4647005e-10 -7.7096424e-09 -389.19722 0 Loop time of 0.904855 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196832734 -389.197223163 -389.197223163 Force two-norm initial, final = 0.284727 1.2921e-11 Force max component initial, final = 0.255519 9.32938e-12 Final line search alpha, max atom move = 1 9.32938e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74963 | 0.74963 | 0.74963 | 0.0 | 82.85 Neigh | 0.029793 | 0.029793 | 0.029793 | 0.0 | 3.29 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 3.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.13 Other | | 0.09507 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1323523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323523 -389.19683 -389.19683 30.781554 44.565884 -8.2312116 56.009989 -389.19683 0 1323600 -389.19686 -389.19686 -0.012051538 0.00069718181 -0.010354826 -0.026496969 -389.19686 0 1323700 -389.19686 -389.19686 0.31064188 0.20879177 -0.034919 0.75805286 -389.19686 0 1323800 -389.19686 -389.19686 0.025699913 0.029260691 0.015991293 0.031847756 -389.19686 0 1323900 -389.19686 -389.19686 0.00060647748 0.0013728889 0.0011357074 -0.00068916388 -389.19686 0 1324000 -389.19686 -389.19686 3.1713483e-09 3.6869288e-07 4.5596894e-08 -4.0477573e-07 -389.19686 0 1324100 -389.19686 -389.19686 -2.8380735e-09 -1.2345697e-08 1.2211534e-08 -8.3800573e-09 -389.19686 0 1324109 -389.19686 -389.19686 3.4569474e-08 4.9257112e-08 3.7699756e-08 1.6751555e-08 -389.19686 0 Loop time of 0.523378 on 1 procs for 586 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 = -389.196825535 -389.196859294 -389.196859294 Force two-norm initial, final = 0.0897009 7.89652e-11 Force max component initial, final = 0.0677854 5.96138e-11 Final line search alpha, max atom move = 1 5.96138e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44559 | 0.44559 | 0.44559 | 0.0 | 85.14 Neigh | 0.0047102 | 0.0047102 | 0.0047102 | 0.0 | 0.90 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 3.15 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.13 Other | | 0.05578 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1324109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324109 -389.20227 -389.20227 -49.413041 -35.23872 -19.29999 -93.700411 -389.20227 0 1324200 -389.20234 -389.20234 -3.3769606 -5.1210849 -2.1704345 -2.8393624 -389.20234 0 1324300 -389.20234 -389.20234 0.08351327 0.11994893 0.11784123 0.012749654 -389.20234 0 1324400 -389.20234 -389.20234 0.0057940308 0.15372445 -0.052281261 -0.084061095 -389.20234 0 1324500 -389.20234 -389.20234 -0.0048157027 0.0130646 -0.040795699 0.013283991 -389.20234 0 1324600 -389.20234 -389.20234 -0.00089803512 -0.00250157 0.0021325846 -0.00232512 -389.20234 0 1324700 -389.20234 -389.20234 -1.9225951e-05 3.8025613e-05 -7.7390686e-06 -8.7964398e-05 -389.20234 0 1324800 -389.20234 -389.20234 -3.6537396e-07 1.1997473e-06 -1.3441646e-06 -9.517045e-07 -389.20234 0 1324890 -389.20234 -389.20234 -4.0041034e-09 -1.9798431e-09 -6.6557958e-09 -3.3766712e-09 -389.20234 0 Loop time of 0.697353 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202270917 -389.202341375 -389.202341375 Force two-norm initial, final = 0.126435 1.99866e-11 Force max component initial, final = 0.113405 8.05488e-12 Final line search alpha, max atom move = 1 8.05488e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58513 | 0.58513 | 0.58513 | 0.0 | 83.91 Neigh | 0.015012 | 0.015012 | 0.015012 | 0.0 | 2.15 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 3.15 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.14 Other | | 0.07406 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1324890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324890 -389.21547 -389.21547 -103.29083 -64.585712 -24.652869 -220.63392 -389.21547 0 1324900 -389.21579 -389.21579 -41.200291 -2.109893 -93.691871 -27.799108 -389.21579 0 1325000 -389.2159 -389.2159 -3.7764172 0.091738449 -19.15852 7.7375296 -389.2159 0 1325100 -389.21591 -389.21591 -1.0250225 -1.2744399 -2.6507102 0.85008256 -389.21591 0 1325200 -389.21591 -389.21591 0.017225343 -0.12933263 -0.02482847 0.20583712 -389.21591 0 1325300 -389.21591 -389.21591 0.00018021888 -0.0019259937 -0.0007822517 0.003248902 -389.21591 0 1325400 -389.21591 -389.21591 -1.0594958e-05 -1.5656149e-05 -1.6557438e-05 4.2871303e-07 -389.21591 0 1325500 -389.21591 -389.21591 -8.8927845e-08 -5.4852016e-08 -6.9553346e-08 -1.4237817e-07 -389.21591 0 1325600 -389.21591 -389.21591 -1.1136041e-09 -4.0349893e-09 -2.4705257e-10 9.412295e-10 -389.21591 0 1325652 -389.21591 -389.21591 -1.7462893e-08 -5.1826129e-08 -1.3744417e-09 8.118912e-10 -389.21591 0 Loop time of 0.68775 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215466616 -389.215908612 -389.215908612 Force two-norm initial, final = 0.288647 6.31667e-11 Force max component initial, final = 0.267012 6.27124e-11 Final line search alpha, max atom move = 1 6.27124e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 81.97 Neigh | 0.030944 | 0.030944 | 0.030944 | 0.0 | 4.50 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 3.23 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.13 Other | | 0.06979 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1325652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325652 -389.23933 -389.23933 -108.29197 -0.021818095 -23.696605 -301.15749 -389.23933 0 1325700 -389.2402 -389.2402 7.319961 23.578289 -11.332685 9.714279 -389.2402 0 1325800 -389.24023 -389.24023 -0.1794462 0.58484751 -0.056499011 -1.0666871 -389.24023 0 1325900 -389.24023 -389.24023 -0.32236091 0.52302946 -0.98228576 -0.50782643 -389.24023 0 1326000 -389.24023 -389.24023 -0.3593213 -0.5031909 -0.082034406 -0.49273861 -389.24023 0 1326100 -389.24023 -389.24023 0.01422753 0.0041656294 0.021046114 0.017470847 -389.24023 0 1326200 -389.24023 -389.24023 0.0002728889 0.00046992716 -9.3621978e-05 0.00044236153 -389.24023 0 1326291 -389.24023 -389.24023 -7.981121e-05 1.1689944e-05 -0.00013668281 -0.00011444076 -389.24023 0 Loop time of 0.562567 on 1 procs for 639 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239327506 -389.240232399 -389.240232399 Force two-norm initial, final = 0.380066 2.16555e-07 Force max component initial, final = 0.364402 1.65354e-07 Final line search alpha, max atom move = 1 1.65354e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46524 | 0.46524 | 0.46524 | 0.0 | 82.70 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.47 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 3.25 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.0587 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1326291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326291 -389.27362 -389.27362 -96.497356 79.948599 -25.330579 -344.11009 -389.27362 0 1326300 -389.27454 -389.27454 -189.1241 -175.85211 -225.80829 -165.71189 -389.27454 0 1326400 -389.27496 -389.27496 3.7138387 5.3013678 13.03977 -7.1996217 -389.27496 0 1326500 -389.27497 -389.27497 -0.17433094 -0.0099277845 -0.36485067 -0.14821435 -389.27497 0 1326600 -389.27497 -389.27497 0.21390482 -0.90106133 1.0876997 0.45507606 -389.27497 0 1326700 -389.27497 -389.27497 -0.046180726 0.42365528 -0.31491108 -0.24728638 -389.27497 0 1326800 -389.27497 -389.27497 -0.00032819641 -0.0022436527 0.00040466266 0.00085440084 -389.27497 0 1326900 -389.27497 -389.27497 -1.5021159e-07 2.5791506e-06 1.0177429e-05 -1.3207215e-05 -389.27497 0 1327000 -389.27497 -389.27497 -7.9290395e-07 5.8463932e-06 1.0376149e-05 -1.8601254e-05 -389.27497 0 1327100 -389.27497 -389.27497 -2.5954484e-08 -1.0681691e-08 -3.7637238e-08 -2.9544522e-08 -389.27497 0 1327131 -389.27497 -389.27497 1.0099109e-09 1.0921072e-09 3.0124231e-09 -1.0747975e-09 -389.27497 0 Loop time of 0.806458 on 1 procs for 840 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273615994 -389.274972448 -389.274972448 Force two-norm initial, final = 0.448291 7.1165e-12 Force max component initial, final = 0.416292 3.64365e-12 Final line search alpha, max atom move = 1 3.64365e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64342 | 0.64342 | 0.64342 | 0.0 | 79.78 Neigh | 0.051696 | 0.051696 | 0.051696 | 0.0 | 6.41 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 3.35 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.13 Other | | 0.0831 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 114 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 : 1327131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327131 -389.3169 -389.3169 -113.12547 88.322699 -39.376791 -388.32233 -389.3169 0 1327200 -389.31883 -389.31883 20.217507 8.6408389 34.1234 17.888281 -389.31883 0 1327300 -389.31886 -389.31886 0.047823778 0.11333316 0.06001004 -0.029871871 -389.31886 0 1327400 -389.31886 -389.31886 -0.016480698 -0.20771032 0.059328911 0.098939317 -389.31886 0 1327500 -389.31886 -389.31886 -0.00081120307 0.0038981093 -0.0083853598 0.0020536413 -389.31886 0 1327600 -389.31886 -389.31886 0.00081084043 -0.00098246922 0.0044578618 -0.0010428713 -389.31886 0 1327700 -389.31886 -389.31886 2.1597335e-07 4.2860428e-06 1.3367806e-05 -1.7005929e-05 -389.31886 0 1327800 -389.31886 -389.31886 8.6360445e-08 6.7577621e-06 -2.3521668e-06 -4.1465139e-06 -389.31886 0 1327900 -389.31886 -389.31886 2.37541e-08 -3.1075135e-07 3.2891581e-07 5.3097849e-08 -389.31886 0 1327978 -389.31886 -389.31886 -8.9935565e-09 -4.5638381e-09 -1.4024736e-08 -8.3920948e-09 -389.31886 0 Loop time of 0.776966 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316902023 -389.318864681 -389.318864681 Force two-norm initial, final = 0.510325 2.17795e-11 Force max component initial, final = 0.469684 1.69597e-11 Final line search alpha, max atom move = 1 1.69597e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63608 | 0.63608 | 0.63608 | 0.0 | 81.87 Neigh | 0.034883 | 0.034883 | 0.034883 | 0.0 | 4.49 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.22 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.13 Other | | 0.07974 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1327978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327978 -389.36907 -389.36907 -149.66067 60.218596 -56.752381 -452.44822 -389.36907 0 1328000 -389.37153 -389.37153 7.6077346 -78.683471 2.5044556 99.002219 -389.37153 0 1328100 -389.37184 -389.37184 28.413601 49.327727 41.437419 -5.5243429 -389.37184 0 1328200 -389.37184 -389.37184 -0.25096168 -0.33650899 -0.083662674 -0.33271338 -389.37184 0 1328300 -389.37184 -389.37184 0.0044024962 0.069564712 -0.068028927 0.011671704 -389.37184 0 1328400 -389.37184 -389.37184 -0.0071159982 -0.0070839924 -0.011262811 -0.0030011911 -389.37184 0 1328500 -389.37184 -389.37184 -9.9211175e-06 -0.00016566922 0.00020209648 -6.6190609e-05 -389.37184 0 1328600 -389.37184 -389.37184 -1.015042e-06 -2.7707604e-05 1.7349188e-05 7.3132899e-06 -389.37184 0 1328690 -389.37184 -389.37184 -2.2762081e-08 -1.0242555e-07 -7.9123742e-08 1.1326305e-07 -389.37184 0 Loop time of 0.666158 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 = -389.369065294 -389.371842872 -389.371842872 Force two-norm initial, final = 0.588019 2.6949e-10 Force max component initial, final = 0.547116 1.36961e-10 Final line search alpha, max atom move = 1 1.36961e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53995 | 0.53995 | 0.53995 | 0.0 | 81.05 Neigh | 0.035786 | 0.035786 | 0.035786 | 0.0 | 5.37 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 3.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.13 Other | | 0.06762 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328690 -389.42984 -389.42984 -180.3211 61.751896 -62.112084 -540.6031 -389.42984 0 1328700 -389.43273 -389.43273 -109.59079 -30.786568 -151.21952 -146.76628 -389.43273 0 1328800 -389.43348 -389.43348 -1.2726734 -41.455371 -6.4992514 44.136602 -389.43348 0 1328900 -389.43354 -389.43354 1.3532293 1.0166247 1.2486976 1.7943655 -389.43354 0 1329000 -389.43355 -389.43355 0.1048876 0.05561329 0.28020827 -0.021158755 -389.43355 0 1329100 -389.43355 -389.43355 0.00029861986 0.0043843114 0.0014437439 -0.0049321958 -389.43355 0 1329200 -389.43355 -389.43355 5.0186669e-05 3.6256668e-05 2.7141614e-05 8.7161725e-05 -389.43355 0 1329300 -389.43355 -389.43355 1.0536069e-07 2.1439767e-07 9.592294e-08 5.7614659e-09 -389.43355 0 1329400 -389.43355 -389.43355 -1.9282387e-09 -5.4009517e-09 -1.3062083e-09 9.2244402e-10 -389.43355 0 1329404 -389.43355 -389.43355 -1.8952685e-09 -1.7917657e-09 -2.3304468e-09 -1.563593e-09 -389.43355 0 Loop time of 0.619472 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429837077 -389.433545887 -389.433545887 Force two-norm initial, final = 0.695085 5.69339e-12 Force max component initial, final = 0.653515 2.81624e-12 Final line search alpha, max atom move = 1 2.81624e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48705 | 0.48705 | 0.48705 | 0.0 | 78.62 Neigh | 0.051865 | 0.051865 | 0.051865 | 0.0 | 8.37 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.38 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05874 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 128 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 : 1329404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329404 -389.49736 -389.49736 -197.0794 88.658298 -55.387061 -624.50944 -389.49736 0 1329500 -389.50176 -389.50176 -2.9970805 0.78950021 -2.4621886 -7.3185531 -389.50176 0 1329600 -389.5018 -389.5018 2.7203602 5.062025 1.6656795 1.4333762 -389.5018 0 1329700 -389.5018 -389.5018 0.065111597 -0.65752536 1.8009417 -0.94808158 -389.5018 0 1329800 -389.5018 -389.5018 -0.25551964 0.35150612 -1.2352894 0.11722437 -389.5018 0 1329900 -389.5018 -389.5018 -0.11573162 -0.62063965 0.24987606 0.023568721 -389.5018 0 1330000 -389.5018 -389.5018 0.034125813 0.028643962 0.02023523 0.053498246 -389.5018 0 1330100 -389.5018 -389.5018 -0.0057156455 -0.00040577293 -0.0035424798 -0.013198684 -389.5018 0 1330167 -389.5018 -389.5018 -0.00016083151 -0.0025249696 0.0019955598 4.6915244e-05 -389.5018 0 Loop time of 0.692907 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 = -389.497364393 -389.501798193 -389.501798193 Force two-norm initial, final = 0.796428 4.14904e-06 Force max component initial, final = 0.754662 3.04965e-06 Final line search alpha, max atom move = 1 3.04965e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 79.07 Neigh | 0.05524 | 0.05524 | 0.05524 | 0.0 | 7.97 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 3.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.06591 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 138 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 : 1330167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330167 -389.56701 -389.56701 -184.6899 117.34332 -42.073221 -629.33981 -389.56701 0 1330200 -389.5704 -389.5704 -36.514609 -70.055796 -37.253314 -2.2347181 -389.5704 0 1330300 -389.57109 -389.57109 -31.266872 -43.381917 -45.352293 -5.0664049 -389.57109 0 1330400 -389.57114 -389.57114 4.4773478 5.7593356 4.1465652 3.5261425 -389.57114 0 1330500 -389.57114 -389.57114 0.99497405 1.380585 1.6569783 -0.052641132 -389.57114 0 1330600 -389.57114 -389.57114 -0.25546613 -0.17667197 -0.25348347 -0.33624296 -389.57114 0 1330700 -389.57114 -389.57114 -0.43265097 -0.52862873 -0.34630667 -0.4230175 -389.57114 0 1330800 -389.57114 -389.57114 -0.042193472 -0.069634215 -0.02593567 -0.031010531 -389.57114 0 1330900 -389.57114 -389.57114 0.019766379 0.01712039 0.027432294 0.014746454 -389.57114 0 1330988 -389.57114 -389.57114 2.0071123e-06 6.116579e-05 1.6775053e-05 -7.1919506e-05 -389.57114 0 Loop time of 0.678045 on 1 procs for 821 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567006175 -389.571142501 -389.571142501 Force two-norm initial, final = 0.80322 1.35843e-07 Force max component initial, final = 0.760178 8.68784e-08 Final line search alpha, max atom move = 1 8.68784e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53408 | 0.53408 | 0.53408 | 0.0 | 78.77 Neigh | 0.058116 | 0.058116 | 0.058116 | 0.0 | 8.57 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 3.35 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.06218 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 150 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 : 1330988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330988 -389.62941 -389.62941 -140.45262 126.73159 -31.022106 -517.06733 -389.62941 0 1331000 -389.63144 -389.63144 -14.938856 -5.0939222 -16.805976 -22.916668 -389.63144 0 1331100 -389.63205 -389.63205 1.4469801 0.71648431 -16.042127 19.666583 -389.63205 0 1331200 -389.63207 -389.63207 5.6046005 -2.9075555 11.867797 7.8535603 -389.63207 0 1331300 -389.63207 -389.63207 -0.082841467 0.054729038 -0.053118069 -0.25013537 -389.63207 0 1331400 -389.63207 -389.63207 -0.024166891 -0.066024225 0.03546227 -0.041938718 -389.63207 0 1331473 -389.63207 -389.63207 0.0038999326 -0.0058467859 0.012090804 0.00545578 -389.63207 0 Loop time of 0.442954 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629410528 -389.632071068 -389.632071068 Force two-norm initial, final = 0.666979 2.03579e-05 Force max component initial, final = 0.624325 1.45954e-05 Final line search alpha, max atom move = 1 1.45954e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33372 | 0.33372 | 0.33372 | 0.0 | 75.34 Neigh | 0.053361 | 0.053361 | 0.053361 | 0.0 | 12.05 Comm | 0.015442 | 0.015442 | 0.015442 | 0.0 | 3.49 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.03986 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 131 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 : 1331473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331473 -389.6723 -389.6723 -83.560935 100.95073 -23.696846 -327.93668 -389.6723 0 1331500 -389.67317 -389.67317 5.8303816 3.0983025 14.146183 0.24665938 -389.67317 0 1331600 -389.67328 -389.67328 0.83803598 2.2900118 3.650617 -3.4265208 -389.67328 0 1331700 -389.67328 -389.67328 0.38021964 1.0848946 -0.41746893 0.47323324 -389.67328 0 1331800 -389.67328 -389.67328 0.11660784 0.1448533 -0.010358976 0.21532921 -389.67328 0 1331900 -389.67328 -389.67328 -0.026582344 -0.055423473 -0.01026773 -0.014055829 -389.67328 0 1332000 -389.67328 -389.67328 -8.3443569e-06 2.9360142e-05 -6.595275e-05 1.1559537e-05 -389.67328 0 1332100 -389.67328 -389.67328 -4.2552564e-08 -9.410436e-08 -1.8611986e-07 1.5256653e-07 -389.67328 0 1332150 -389.67328 -389.67328 -7.4155776e-10 -4.2932095e-10 3.1277034e-09 -4.9230557e-09 -389.67328 0 Loop time of 0.570092 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 = -389.672295833 -389.673280448 -389.673280448 Force two-norm initial, final = 0.428899 1.32111e-11 Force max component initial, final = 0.395855 5.94309e-12 Final line search alpha, max atom move = 1 5.94309e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 82.10 Neigh | 0.026617 | 0.026617 | 0.026617 | 0.0 | 4.67 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 3.20 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.13 Other | | 0.05627 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1332150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332150 -389.68509 -389.68509 -28.857993 39.032277 -16.579987 -109.02627 -389.68509 0 1332200 -389.68515 -389.68515 0.98889122 11.432258 -4.2819382 -4.1836466 -389.68515 0 1332300 -389.68515 -389.68515 1.0225365 3.3666692 -1.5800708 1.2810112 -389.68515 0 1332400 -389.68515 -389.68515 0.28442994 0.082732025 0.6711823 0.099375502 -389.68515 0 1332500 -389.68515 -389.68515 -0.24018048 0.29268535 -0.27871871 -0.73450809 -389.68515 0 1332600 -389.68515 -389.68515 0.0047562155 0.014504476 0.013207654 -0.013443484 -389.68515 0 1332700 -389.68515 -389.68515 0.0029163691 0.0027894746 0.0013626379 0.0045969947 -389.68515 0 1332800 -389.68515 -389.68515 4.074368e-06 2.1384637e-05 -7.5673278e-06 -1.5942053e-06 -389.68515 0 1332900 -389.68515 -389.68515 -2.6974368e-07 -2.3850653e-08 2.0584576e-08 -8.0596497e-07 -389.68515 0 1332950 -389.68515 -389.68515 1.5765053e-08 1.7250883e-08 1.139604e-08 1.8648238e-08 -389.68515 0 Loop time of 0.635131 on 1 procs for 800 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.685092174 -389.685150074 -389.685150074 Force two-norm initial, final = 0.142556 3.54312e-11 Force max component initial, final = 0.131587 2.25077e-11 Final line search alpha, max atom move = 1 2.25077e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53532 | 0.53532 | 0.53532 | 0.0 | 84.29 Neigh | 0.015344 | 0.015344 | 0.015344 | 0.0 | 2.42 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.12 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.13 Other | | 0.06362 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332950 -389.66255 -389.66255 27.973833 -39.043367 -4.3773785 127.34224 -389.66255 0 1333000 -389.6629 -389.6629 -1.6629329 -13.669806 1.28534 7.395667 -389.6629 0 1333100 -389.66291 -389.66291 -1.703929 -1.4956876 -2.4256829 -1.1904165 -389.66291 0 1333200 -389.66291 -389.66291 -0.058908993 -0.037872264 -0.080655973 -0.058198743 -389.66291 0 1333300 -389.66291 -389.66291 -0.0055894289 0.0067128728 -0.02131499 -0.0021661697 -389.66291 0 1333373 -389.66291 -389.66291 0.00033675749 0.0014629351 -0.00076202469 0.00030936209 -389.66291 0 Loop time of 0.355044 on 1 procs for 423 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 = -389.662547747 -389.662910641 -389.662910641 Force two-norm initial, final = 0.180994 2.03217e-06 Force max component initial, final = 0.153687 1.76575e-06 Final line search alpha, max atom move = 1 1.76575e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29729 | 0.29729 | 0.29729 | 0.0 | 83.73 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 3.12 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.13 Other | | 0.0352 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1333373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333373 -389.60694 -389.60694 100.43648 -98.251465 14.930591 384.63031 -389.60694 0 1333400 -389.60873 -389.60873 -34.32384 -25.898818 -41.610514 -35.462189 -389.60873 0 1333500 -389.60886 -389.60886 -0.14856925 1.9515372 -1.5967479 -0.80049712 -389.60886 0 1333600 -389.60887 -389.60887 0.12188952 0.16976121 0.093522914 0.10238443 -389.60887 0 1333700 -389.60887 -389.60887 -0.010437755 -0.07404031 0.050763552 -0.0080365068 -389.60887 0 1333800 -389.60887 -389.60887 -1.4689457e-06 -3.0797286e-05 4.8138789e-05 -2.174834e-05 -389.60887 0 1333900 -389.60887 -389.60887 -7.3969469e-09 4.0381978e-08 -7.5783651e-08 1.3210832e-08 -389.60887 0 1333902 -389.60887 -389.60887 -6.9650296e-09 -8.8574959e-09 -4.8448922e-09 -7.1927005e-09 -389.60887 0 Loop time of 0.446965 on 1 procs for 529 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.606939265 -389.608865961 -389.608865961 Force two-norm initial, final = 0.512266 2.19814e-11 Force max component initial, final = 0.464226 1.06934e-11 Final line search alpha, max atom move = 1 1.06934e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36815 | 0.36815 | 0.36815 | 0.0 | 82.37 Neigh | 0.019627 | 0.019627 | 0.019627 | 0.0 | 4.39 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 3.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.13 Other | | 0.04417 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1333902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333902 -389.5281 -389.5281 182.19869 -119.3224 32.44385 633.47463 -389.5281 0 1334000 -389.53227 -389.53227 17.714838 -0.70661997 41.548088 12.303045 -389.53227 0 1334100 -389.53234 -389.53234 0.14636569 0.29379716 1.0086575 -0.86335765 -389.53234 0 1334200 -389.53234 -389.53234 0.48596353 1.0733626 0.70469574 -0.3201678 -389.53234 0 1334300 -389.53234 -389.53234 -0.025064906 -0.070674447 -0.0068005176 0.0022802479 -389.53234 0 1334385 -389.53234 -389.53234 0.00069376152 0.0015362112 -0.0015457939 0.0020908673 -389.53234 0 Loop time of 0.432647 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528104304 -389.532338914 -389.532338914 Force two-norm initial, final = 0.820567 1.10043e-05 Force max component initial, final = 0.76469 2.52374e-06 Final line search alpha, max atom move = 1 2.52374e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33739 | 0.33739 | 0.33739 | 0.0 | 77.98 Neigh | 0.039348 | 0.039348 | 0.039348 | 0.0 | 9.09 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.39 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04066 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1334385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334385 -389.44009 -389.44009 250.20422 -106.22787 41.190319 815.65022 -389.44009 0 1334400 -389.44515 -389.44515 -59.143475 -54.275703 -105.17793 -17.976793 -389.44515 0 1334500 -389.4463 -389.4463 -1.5404972 3.5082025 0.66398012 -8.7936742 -389.4463 0 1334600 -389.44634 -389.44634 0.43624483 -0.76585054 0.62022152 1.4543635 -389.44634 0 1334700 -389.44634 -389.44634 -0.15965622 -0.10401923 -0.24430272 -0.13064671 -389.44634 0 1334800 -389.44634 -389.44634 0.05097224 0.051252385 0.058375109 0.043289225 -389.44634 0 1334900 -389.44634 -389.44634 -1.6260541e-05 0.00031691594 -0.00038365427 1.7956701e-05 -389.44634 0 1335000 -389.44634 -389.44634 1.1555819e-07 7.3430529e-08 1.4036827e-07 1.3287577e-07 -389.44634 0 1335100 -389.44634 -389.44634 -5.0365294e-09 -1.0746633e-08 -6.4385134e-09 2.0755587e-09 -389.44634 0 1335104 -389.44634 -389.44634 -9.9754286e-10 -3.3363388e-09 -3.1747697e-09 3.5184799e-09 -389.44634 0 Loop time of 0.678224 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 = -389.440094164 -389.446344637 -389.446344637 Force two-norm initial, final = 1.03912 1.38203e-11 Force max component initial, final = 0.9849 4.24827e-12 Final line search alpha, max atom move = 1 4.24827e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 76.43 Neigh | 0.071652 | 0.071652 | 0.071652 | 0.0 | 10.56 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 3.45 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.11 Other | | 0.06383 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335104 -389.3557 -389.3557 281.08816 -79.563506 40.691335 882.13664 -389.3557 0 1335200 -389.3626 -389.3626 -14.008958 -32.147013 -38.807265 28.927402 -389.3626 0 1335300 -389.36265 -389.36265 -0.37839794 -0.50679732 -0.26423595 -0.36416055 -389.36265 0 1335400 -389.36265 -389.36265 -0.58971174 -0.40348294 -0.68789195 -0.67776032 -389.36265 0 1335500 -389.36265 -389.36265 -0.35821317 -0.13623075 -0.52598008 -0.41242868 -389.36265 0 1335600 -389.36265 -389.36265 -0.10023577 -0.12475912 -0.077663101 -0.098285085 -389.36265 0 1335700 -389.36265 -389.36265 -0.56118098 -0.97271255 -0.60168485 -0.10914555 -389.36265 0 1335800 -389.36265 -389.36265 -0.20378993 -0.22140637 -0.21043733 -0.17952609 -389.36265 0 1335900 -389.36265 -389.36265 -0.042809643 0.035192257 -0.050308542 -0.11331264 -389.36265 0 1336000 -389.36265 -389.36265 -0.00024536868 -0.00051232743 -0.0001704346 -5.3344009e-05 -389.36265 0 1336100 -389.36265 -389.36265 -3.383755e-07 3.0214737e-06 -4.010528e-07 -3.6355474e-06 -389.36265 0 1336200 -389.36265 -389.36265 -7.002227e-09 -1.6293401e-08 -2.4062757e-09 -2.3070046e-09 -389.36265 0 1336217 -389.36265 -389.36265 -2.4206814e-09 -2.9740515e-09 -4.8271624e-09 5.3916959e-10 -389.36265 0 Loop time of 0.933094 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355701892 -389.362646826 -389.362646826 Force two-norm initial, final = 1.11476 1.08074e-11 Force max component initial, final = 1.06565 5.83415e-12 Final line search alpha, max atom move = 1 5.83415e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76217 | 0.76217 | 0.76217 | 0.0 | 81.68 Neigh | 0.048212 | 0.048212 | 0.048212 | 0.0 | 5.17 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 3.21 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.12 Other | | 0.09137 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336217 -389.28245 -389.28245 275.82581 -53.742494 36.50953 844.7104 -389.28245 0 1336300 -389.2886 -389.2886 -18.043216 -57.890142 -4.6630046 8.4234994 -389.2886 0 1336400 -389.28873 -389.28873 0.23974074 1.2410577 -0.46145804 -0.060377495 -389.28873 0 1336500 -389.28873 -389.28873 -0.20890488 0.12890523 -0.038859913 -0.71675997 -389.28873 0 1336600 -389.28873 -389.28873 0.14701237 0.17779246 0.17329186 0.089952793 -389.28873 0 1336700 -389.28873 -389.28873 -0.00083264508 0.00064308994 0.00082403731 -0.0039650625 -389.28873 0 1336800 -389.28873 -389.28873 0.00019981343 4.5095719e-05 0.00026862351 0.00028572105 -389.28873 0 1336861 -389.28873 -389.28873 3.5001505e-05 -1.6390208e-05 -1.0119471e-05 0.0001315142 -389.28873 0 Loop time of 0.589442 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 = -389.282452199 -389.288730716 -389.288730716 Force two-norm initial, final = 1.06395 1.63542e-07 Force max component initial, final = 1.02096 1.58951e-07 Final line search alpha, max atom move = 1 1.58951e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4628 | 0.4628 | 0.4628 | 0.0 | 78.51 Neigh | 0.049095 | 0.049095 | 0.049095 | 0.0 | 8.33 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.13 Other | | 0.05681 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 120 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 : 1336861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336861 -389.22275 -389.22275 230.13572 -65.490733 18.831722 737.06617 -389.22275 0 1336900 -389.22716 -389.22716 97.758948 155.64313 116.39594 21.23777 -389.22716 0 1337000 -389.22748 -389.22748 0.20856558 0.0075145594 0.1486165 0.46956567 -389.22748 0 1337100 -389.22748 -389.22748 -0.11422631 1.1409535 -1.1040372 -0.3795952 -389.22748 0 1337200 -389.22748 -389.22748 -0.23207182 0.058800342 -0.71114235 -0.043873454 -389.22748 0 1337300 -389.22748 -389.22748 0.0046584027 0.037110029 0.067108848 -0.09024367 -389.22748 0 1337400 -389.22748 -389.22748 -0.043576748 -0.183545 -0.18316094 0.2359757 -389.22748 0 1337500 -389.22748 -389.22748 -0.046397373 -0.0061072725 -0.060919495 -0.072165353 -389.22748 0 1337600 -389.22748 -389.22748 0.00022881666 -0.0019189725 0.0021962843 0.00040913817 -389.22748 0 1337700 -389.22748 -389.22748 5.6513698e-06 5.0337085e-06 4.6725972e-06 7.2478036e-06 -389.22748 0 1337800 -389.22748 -389.22748 7.8863636e-08 1.1898752e-07 3.150944e-08 8.609395e-08 -389.22748 0 1337867 -389.22748 -389.22748 3.8983514e-09 1.1478397e-08 7.5267002e-09 -7.3100432e-09 -389.22748 0 Loop time of 0.834464 on 1 procs for 1006 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222745942 -389.227479616 -389.227479616 Force two-norm initial, final = 0.929217 1.90284e-11 Force max component initial, final = 0.891305 1.38868e-11 Final line search alpha, max atom move = 1 1.38868e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68894 | 0.68894 | 0.68894 | 0.0 | 82.56 Neigh | 0.03457 | 0.03457 | 0.03457 | 0.0 | 4.14 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 3.20 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.12 Other | | 0.083 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1337867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337867 -389.1749 -389.1749 156.97654 -107.74324 -9.5084711 588.18132 -389.1749 0 1337900 -389.17767 -389.17767 1.3362576 -6.8657388 -12.673261 23.547773 -389.17767 0 1338000 -389.17792 -389.17792 8.3855219 5.4490786 8.8709545 10.836533 -389.17792 0 1338100 -389.17793 -389.17793 0.043310872 2.0076622 -0.82085162 -1.056878 -389.17793 0 1338200 -389.17793 -389.17793 -0.31914561 1.1002277 0.15176372 -2.2094282 -389.17793 0 1338300 -389.17793 -389.17793 0.29038894 -0.10581466 0.1084439 0.86853757 -389.17793 0 1338400 -389.17793 -389.17793 -0.0034732184 -0.0053197818 -0.0040748474 -0.001025026 -389.17793 0 1338500 -389.17793 -389.17793 -7.0591455e-07 1.2217239e-06 -1.5940657e-06 -1.7454019e-06 -389.17793 0 1338600 -389.17793 -389.17793 -1.5761852e-07 1.5346433e-06 1.2424249e-07 -2.1317414e-06 -389.17793 0 1338700 -389.17793 -389.17793 2.027194e-10 2.036645e-09 1.1842608e-09 -2.6127476e-09 -389.17793 0 1338712 -389.17793 -389.17793 1.3921427e-09 1.7265589e-09 1.2091805e-09 1.2406886e-09 -389.17793 0 Loop time of 0.764132 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 = -389.174901347 -389.177934745 -389.177934745 Force two-norm initial, final = 0.750882 4.19755e-12 Force max component initial, final = 0.711567 2.08949e-12 Final line search alpha, max atom move = 1 2.08949e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61939 | 0.61939 | 0.61939 | 0.0 | 81.06 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 5.22 Comm | 0.025357 | 0.025357 | 0.025357 | 0.0 | 3.32 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.13 Other | | 0.07833 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338712 -389.13711 -389.13711 112.24166 -87.440116 -25.598012 449.76312 -389.13711 0 1338800 -389.13893 -389.13893 -6.6991425 -36.504565 6.4100662 9.9970714 -389.13893 0 1338900 -389.13895 -389.13895 -0.44650715 0.53252674 -0.39537829 -1.4766699 -389.13895 0 1339000 -389.13895 -389.13895 -0.010610071 0.0046089001 0.09236992 -0.12880903 -389.13895 0 1339100 -389.13895 -389.13895 -0.0090439746 0.041283723 -0.11294735 0.044531702 -389.13895 0 1339200 -389.13895 -389.13895 -0.0031678548 -0.0039050212 -0.012156238 0.0065576951 -389.13895 0 1339300 -389.13895 -389.13895 5.5475285e-06 5.7386682e-05 6.7299253e-05 -0.00010804335 -389.13895 0 1339400 -389.13895 -389.13895 2.3625269e-07 -3.2027085e-07 -3.4014761e-08 1.0630437e-06 -389.13895 0 1339500 -389.13895 -389.13895 7.5186858e-08 7.7615283e-08 6.7241217e-08 8.0704074e-08 -389.13895 0 1339540 -389.13895 -389.13895 -7.9617251e-09 -1.4860626e-08 -6.1001109e-09 -2.9244383e-09 -389.13895 0 Loop time of 0.746306 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137113463 -389.138954827 -389.138954827 Force two-norm initial, final = 0.577494 2.22803e-11 Force max component initial, final = 0.544278 1.7988e-11 Final line search alpha, max atom move = 1 1.7988e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61553 | 0.61553 | 0.61553 | 0.0 | 82.48 Neigh | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.57 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 3.27 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.15 Other | | 0.07844 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1339540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339540 -389.11042 -389.11042 105.18228 6.5656683 -24.780894 333.76206 -389.11042 0 1339600 -389.11147 -389.11147 11.790051 -1.2516588 3.5440268 33.077786 -389.11147 0 1339700 -389.11151 -389.11151 -0.52416103 -0.26282907 -0.77051524 -0.53913877 -389.11151 0 1339800 -389.11151 -389.11151 0.060249764 -0.37582897 -1.265279 1.8218573 -389.11151 0 1339900 -389.11151 -389.11151 0.61438853 0.20447428 0.34942387 1.2892674 -389.11151 0 1340000 -389.11151 -389.11151 -0.063448999 -0.11068556 -0.061107165 -0.018554269 -389.11151 0 1340100 -389.11151 -389.11151 0.0011553687 0.0020458193 0.0012152908 0.0002049959 -389.11151 0 1340200 -389.11151 -389.11151 -3.5571978e-05 2.0295963e-06 -4.4285336e-05 -6.4460195e-05 -389.11151 0 1340300 -389.11151 -389.11151 -6.9960526e-07 -6.5888404e-07 -6.3579784e-07 -8.0413389e-07 -389.11151 0 1340399 -389.11151 -389.11151 1.3248962e-08 1.4594324e-08 1.5674728e-08 9.4778357e-09 -389.11151 0 Loop time of 0.729983 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110418206 -389.111505719 -389.111505719 Force two-norm initial, final = 0.423519 3.59512e-11 Force max component initial, final = 0.40399 1.8977e-11 Final line search alpha, max atom move = 1 1.8977e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5988 | 0.5988 | 0.5988 | 0.0 | 82.03 Neigh | 0.033562 | 0.033562 | 0.033562 | 0.0 | 4.60 Comm | 0.023533 | 0.023533 | 0.023533 | 0.0 | 3.22 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.13 Other | | 0.07296 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1340399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340399 -389.09582 -389.09582 96.619999 91.073011 -20.575425 219.36241 -389.09582 0 1340400 -389.09584 -389.09584 -48.297152 -40.731861 -75.859347 -28.300248 -389.09584 0 1340500 -389.09635 -389.09635 -1.5954302 -0.72137361 -2.3692565 -1.6956606 -389.09635 0 1340600 -389.09635 -389.09635 0.77754003 0.34556126 -0.06057027 2.0476291 -389.09635 0 1340700 -389.09635 -389.09635 0.063337201 -0.4198436 0.33244919 0.27740601 -389.09635 0 1340800 -389.09635 -389.09635 -0.032569133 -0.031448728 -0.025387545 -0.040871126 -389.09635 0 1340900 -389.09635 -389.09635 -0.00059982655 -0.00074723006 -0.0013633401 0.00031109051 -389.09635 0 1341000 -389.09635 -389.09635 -0.00062234998 -0.00099740838 -0.0012011812 0.00033153966 -389.09635 0 1341100 -389.09635 -389.09635 -2.1001689e-05 -2.2505184e-05 -3.4793295e-05 -5.7065883e-06 -389.09635 0 1341200 -389.09635 -389.09635 1.353683e-09 -2.0719989e-09 -2.6268808e-08 3.2401856e-08 -389.09635 0 1341204 -389.09635 -389.09635 1.209369e-09 5.9938094e-09 -4.2640328e-09 1.8983304e-09 -389.09635 0 Loop time of 0.680918 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 = -389.095823823 -389.09634938 -389.09634938 Force two-norm initial, final = 0.30135 4.16267e-11 Force max component initial, final = 0.26557 1.018e-11 Final line search alpha, max atom move = 1 1.018e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56545 | 0.56545 | 0.56545 | 0.0 | 83.04 Neigh | 0.0229 | 0.0229 | 0.0229 | 0.0 | 3.36 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 3.22 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.06965 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1341204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341204 -389.09098 -389.09098 47.857462 74.237789 -20.094352 89.428948 -389.09098 0 1341300 -389.0911 -389.0911 -4.5219595 -4.045897 -6.5595375 -2.9604441 -389.0911 0 1341400 -389.0911 -389.0911 -0.23296758 -0.48118553 -1.1399226 0.92220543 -389.0911 0 1341500 -389.0911 -389.0911 -0.57369161 -1.1741911 -0.19598658 -0.35089714 -389.0911 0 1341600 -389.0911 -389.0911 -0.14205199 -2.0008287 0.5465785 1.0280942 -389.0911 0 1341700 -389.0911 -389.0911 -0.035775211 -0.1409949 -0.11548394 0.14915321 -389.0911 0 1341800 -389.0911 -389.0911 0.003872447 0.013868618 0.010213402 -0.012464679 -389.0911 0 1341900 -389.0911 -389.0911 0.0056351161 0.0028883688 0.0081470803 0.0058698992 -389.0911 0 1342000 -389.0911 -389.0911 -3.2575122e-06 -7.3337659e-05 5.5840074e-05 7.7250488e-06 -389.0911 0 1342100 -389.0911 -389.0911 6.3285535e-09 6.9506086e-07 -2.2637581e-07 -4.4969939e-07 -389.0911 0 1342151 -389.0911 -389.0911 -1.1328883e-09 -1.1166621e-09 -3.1683139e-09 8.8631123e-10 -389.0911 0 Loop time of 0.740571 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 = -389.090982066 -389.091097579 -389.091097579 Force two-norm initial, final = 0.148864 6.92758e-12 Force max component initial, final = 0.108283 3.83667e-12 Final line search alpha, max atom move = 1 3.83667e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63021 | 0.63021 | 0.63021 | 0.0 | 85.10 Neigh | 0.011002 | 0.011002 | 0.011002 | 0.0 | 1.49 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 3.08 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.12 Other | | 0.07543 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1342151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342151 -389.0923 -389.0923 -19.209254 0.12204944 -18.757008 -38.992803 -389.0923 0 1342200 -389.09231 -389.09231 6.5294134 4.3438383 4.3379197 10.906482 -389.09231 0 1342300 -389.09231 -389.09231 1.4809751 0.95169748 1.5826938 1.9085341 -389.09231 0 1342400 -389.09231 -389.09231 -0.22461026 0.020341232 0.0057034806 -0.6998755 -389.09231 0 1342500 -389.09231 -389.09231 0.022455023 -0.046832277 -0.18164657 0.29584391 -389.09231 0 1342600 -389.09231 -389.09231 0.065617481 0.071966605 0.030747182 0.094138656 -389.09231 0 1342700 -389.09231 -389.09231 0.0011236204 0.0020937719 -0.0006556668 0.0019327561 -389.09231 0 1342800 -389.09231 -389.09231 5.2094096e-05 5.1265206e-05 6.1013005e-05 4.4004077e-05 -389.09231 0 1342813 -389.09231 -389.09231 -1.1136257e-05 -9.5569455e-06 1.7030959e-05 -4.0882786e-05 -389.09231 0 Loop time of 0.521162 on 1 procs for 662 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 = -389.092301121 -389.092307697 -389.092307697 Force two-norm initial, final = 0.0527191 6.52673e-08 Force max component initial, final = 0.0472172 4.95056e-08 Final line search alpha, max atom move = 1 4.95056e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43817 | 0.43817 | 0.43817 | 0.0 | 84.08 Neigh | 0.012758 | 0.012758 | 0.012758 | 0.0 | 2.45 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.15 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.13 Other | | 0.05301 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1342813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342813 -389.10022 -389.10022 -80.623253 -67.359775 -15.91999 -158.58999 -389.10022 0 1342900 -389.10045 -389.10045 9.5993693 -3.4923084 22.277431 10.012986 -389.10045 0 1343000 -389.10045 -389.10045 0.18657591 -0.13587247 0.4518094 0.24379081 -389.10045 0 1343100 -389.10045 -389.10045 0.057057292 0.18353304 -0.034041035 0.021679872 -389.10045 0 1343200 -389.10045 -389.10045 0.0015808548 0.003681912 -0.0019673151 0.0030279675 -389.10045 0 1343300 -389.10045 -389.10045 5.3522316e-05 6.7137081e-05 5.8616007e-05 3.4813858e-05 -389.10045 0 1343391 -389.10045 -389.10045 -4.2464129e-08 -1.6753037e-08 8.4297703e-08 -1.9493705e-07 -389.10045 0 Loop time of 0.497876 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 = -389.100224329 -389.100450506 -389.100450506 Force two-norm initial, final = 0.215505 2.68362e-10 Force max component initial, final = 0.192035 2.36039e-10 Final line search alpha, max atom move = 1 2.36039e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40847 | 0.40847 | 0.40847 | 0.0 | 82.04 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 4.47 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 3.25 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.05027 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1343391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343391 -389.11877 -389.11877 -114.15508 -70.648369 -10.543259 -261.27362 -389.11877 0 1343400 -389.11929 -389.11929 37.864238 127.70616 114.95043 -129.06388 -389.11929 0 1343500 -389.11946 -389.11946 -2.1187383 -11.143554 -5.5726762 10.360015 -389.11946 0 1343600 -389.11946 -389.11946 0.23627216 0.40025307 0.23449882 0.074064589 -389.11946 0 1343700 -389.11946 -389.11946 -0.5504751 -0.069065819 -0.89386075 -0.68849873 -389.11946 0 1343800 -389.11947 -389.11947 0.017759638 0.019467496 0.016697762 0.017113656 -389.11947 0 1343900 -389.11947 -389.11947 -9.2610148e-05 -5.5597722e-06 -0.00018365442 -8.8616249e-05 -389.11947 0 1343969 -389.11947 -389.11947 4.7639539e-07 -3.3918769e-06 -1.1932867e-06 6.0143497e-06 -389.11947 0 Loop time of 0.459352 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.118769965 -389.119465006 -389.119465006 Force two-norm initial, final = 0.340203 8.49546e-09 Force max component initial, final = 0.316332 7.2815e-09 Final line search alpha, max atom move = 1 7.2815e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37435 | 0.37435 | 0.37435 | 0.0 | 81.49 Neigh | 0.024949 | 0.024949 | 0.024949 | 0.0 | 5.43 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.27 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.13 Other | | 0.04434 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1343969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343969 -389.15015 -389.15015 -97.231069 24.28449 1.3430724 -317.32077 -389.15015 0 1344000 -389.15115 -389.15115 -9.8591053 12.083812 32.381421 -74.042549 -389.15115 0 1344100 -389.15129 -389.15129 -4.0758126 0.52431956 -0.01778911 -12.733968 -389.15129 0 1344200 -389.15129 -389.15129 -0.43779461 0.26361934 -0.46132668 -1.1156765 -389.15129 0 1344300 -389.15129 -389.15129 -0.013544202 -0.0092377329 -0.017949576 -0.013445296 -389.15129 0 1344400 -389.15129 -389.15129 1.2810386e-05 0.00014696334 -0.00010749438 -1.0378035e-06 -389.15129 0 1344430 -389.15129 -389.15129 2.1179585e-05 1.5335201e-05 1.4212424e-05 3.3991132e-05 -389.15129 0 Loop time of 0.385798 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150148603 -389.151290596 -389.151290596 Force two-norm initial, final = 0.403462 5.82775e-08 Force max component initial, final = 0.384113 4.11461e-08 Final line search alpha, max atom move = 1 4.11461e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30396 | 0.30396 | 0.30396 | 0.0 | 78.79 Neigh | 0.030653 | 0.030653 | 0.030653 | 0.0 | 7.95 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 3.44 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03739 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1344430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344430 -389.1925 -389.1925 -68.219202 127.71031 11.886955 -344.25487 -389.1925 0 1344500 -389.19401 -389.19401 33.944356 18.124283 41.708144 42.000643 -389.19401 0 1344600 -389.19405 -389.19405 -0.32241232 -0.97215461 0.70411611 -0.69919846 -389.19405 0 1344700 -389.19405 -389.19405 0.68328588 1.3285878 0.042032807 0.67923704 -389.19405 0 1344800 -389.19405 -389.19405 0.016703766 0.00065915493 -0.079873504 0.12932565 -389.19405 0 1344900 -389.19405 -389.19405 0.0095110109 0.04494188 -0.077518789 0.061109942 -389.19405 0 1344962 -389.19405 -389.19405 0.041433905 0.023038166 0.016449884 0.084813667 -389.19405 0 Loop time of 0.482323 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1925008 -389.194051601 -389.194051601 Force two-norm initial, final = 0.467438 0.000114247 Force max component initial, final = 0.416631 0.00010265 Final line search alpha, max atom move = 1 0.00010265 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 80.19 Neigh | 0.029108 | 0.029108 | 0.029108 | 0.0 | 6.03 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 3.38 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.04939 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1344962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344962 -389.24333 -389.24333 -75.859336 153.30829 6.5215537 -387.40785 -389.24333 0 1345000 -389.24534 -389.24534 28.117218 20.131339 2.0471648 62.17315 -389.24534 0 1345100 -389.2455 -389.2455 -8.4660636 -7.7192882 -8.5503062 -9.1285964 -389.2455 0 1345200 -389.2455 -389.2455 0.39239322 0.088459574 1.3216744 -0.23295434 -389.2455 0 1345300 -389.2455 -389.2455 0.42566258 0.29116396 0.17089412 0.81492965 -389.2455 0 1345400 -389.2455 -389.2455 0.010490812 -0.0027191604 0.0025767516 0.031614844 -389.2455 0 1345500 -389.2455 -389.2455 -0.00019609108 -0.00026712102 0.00021357927 -0.0005347315 -389.2455 0 1345515 -389.2455 -389.2455 0.00012655008 0.00011020836 -0.00087519317 0.0011446351 -389.2455 0 Loop time of 0.505321 on 1 procs for 553 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 = -389.243333865 -389.245501243 -389.245501243 Force two-norm initial, final = 0.532843 2.18773e-06 Force max component initial, final = 0.468769 1.3851e-06 Final line search alpha, max atom move = 1 1.3851e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40455 | 0.40455 | 0.40455 | 0.0 | 80.06 Neigh | 0.031754 | 0.031754 | 0.031754 | 0.0 | 6.28 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 3.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.13 Other | | 0.05105 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1345515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345515 -389.30235 -389.30235 -130.76031 101.62605 -13.813624 -480.09335 -389.30235 0 1345600 -389.30549 -389.30549 -8.9538869 -7.9511754 -39.92292 21.012435 -389.30549 0 1345700 -389.30558 -389.30558 0.021054897 -0.60419488 0.33616763 0.33119194 -389.30558 0 1345800 -389.30558 -389.30558 -0.92352965 -1.8971347 -0.64882431 -0.22462998 -389.30558 0 1345900 -389.30558 -389.30558 -0.00034004462 0.016681265 -0.029918286 0.012216887 -389.30558 0 1346000 -389.30558 -389.30558 0.00013563443 -7.1598473e-05 -0.00011257135 0.00059107311 -389.30558 0 1346100 -389.30558 -389.30558 1.0285937e-05 2.769032e-05 -1.6228612e-05 1.9396102e-05 -389.30558 0 1346200 -389.30558 -389.30558 1.9945102e-06 1.5920479e-06 1.3842267e-06 3.0072559e-06 -389.30558 0 1346300 -389.30558 -389.30558 -1.4482949e-09 -1.8057426e-09 -9.0538017e-09 6.5146597e-09 -389.30558 0 1346325 -389.30558 -389.30558 2.6737404e-09 -4.9301666e-10 8.5993083e-10 7.654307e-09 -389.30558 0 Loop time of 0.706775 on 1 procs for 810 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302351008 -389.305581352 -389.305581352 Force two-norm initial, final = 0.628415 1.67957e-11 Force max component initial, final = 0.580796 9.26012e-12 Final line search alpha, max atom move = 1 9.26012e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 80.42 Neigh | 0.043198 | 0.043198 | 0.043198 | 0.0 | 6.11 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 3.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.13 Other | | 0.07057 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346325 -389.37049 -389.37049 -200.14639 51.800892 -32.521036 -619.71902 -389.37049 0 1346400 -389.37509 -389.37509 29.964298 57.704072 10.248571 21.940251 -389.37509 0 1346500 -389.37524 -389.37524 1.0682759 0.94905791 1.7564857 0.49928425 -389.37524 0 1346600 -389.37524 -389.37524 0.0014874409 0.89382688 -0.53387229 -0.35549226 -389.37524 0 1346700 -389.37524 -389.37524 0.10146421 0.22780433 0.051768311 0.02481998 -389.37524 0 1346757 -389.37524 -389.37524 -0.00068084273 0.0038441609 -0.0021968904 -0.0036897987 -389.37524 0 Loop time of 0.394566 on 1 procs for 432 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 = -389.370489784 -389.375244397 -389.375244397 Force two-norm initial, final = 0.789298 9.85481e-06 Force max component initial, final = 0.749479 4.64686e-06 Final line search alpha, max atom move = 1 4.64686e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2962 | 0.2962 | 0.2962 | 0.0 | 75.07 Neigh | 0.047839 | 0.047839 | 0.047839 | 0.0 | 12.12 Comm | 0.013858 | 0.013858 | 0.013858 | 0.0 | 3.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.12 Other | | 0.0361 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 112 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 : 1346757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346757 -389.44767 -389.44767 -258.98708 32.129232 -43.55944 -765.53103 -389.44767 0 1346800 -389.45343 -389.45343 -29.084868 -29.210238 28.62567 -86.670037 -389.45343 0 1346900 -389.45398 -389.45398 -7.4274077 -31.253184 20.117828 -11.146866 -389.45398 0 1347000 -389.45399 -389.45399 -0.26930754 -0.83368054 -2.3703348 2.3960927 -389.45399 0 1347100 -389.454 -389.454 -0.77167867 0.31045712 -2.1469291 -0.47856401 -389.454 0 1347200 -389.454 -389.454 -0.088127003 -0.057429325 -0.28508742 0.078135742 -389.454 0 1347300 -389.454 -389.454 -0.0021629094 0.014590883 -0.0013273263 -0.019752285 -389.454 0 1347400 -389.454 -389.454 -1.026755e-06 -0.00028466952 -0.00011063435 0.0003922236 -389.454 0 1347500 -389.454 -389.454 -0.00014913608 -0.0032258847 0.0066451924 -0.003866716 -389.454 0 1347600 -389.454 -389.454 -1.4260733e-06 -7.7770269e-07 -4.9134278e-07 -3.0091743e-06 -389.454 0 1347601 -389.454 -389.454 7.2252522e-08 -4.1140513e-06 3.8593343e-06 4.7147453e-07 -389.454 0 Loop time of 0.732302 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 = -389.447672032 -389.453998093 -389.453998093 Force two-norm initial, final = 0.963159 6.93333e-09 Force max component initial, final = 0.925423 4.97041e-09 Final line search alpha, max atom move = 1 4.97041e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 77.82 Neigh | 0.066593 | 0.066593 | 0.066593 | 0.0 | 9.09 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 3.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.06979 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 153 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 : 1347601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347601 -389.5306 -389.5306 -276.00287 31.842084 -45.441618 -814.40907 -389.5306 0 1347700 -389.53692 -389.53692 3.1204603 -33.355002 52.002688 -9.2863056 -389.53692 0 1347800 -389.53709 -389.53709 -3.0417596 -3.393695 -4.9254235 -0.80616037 -389.53709 0 1347900 -389.53709 -389.53709 -0.040318705 1.0421557 -2.7861804 1.6230686 -389.53709 0 1348000 -389.53709 -389.53709 0.003477843 -0.2692592 0.28080882 -0.0011160938 -389.53709 0 1348100 -389.53709 -389.53709 -0.022918839 -0.04874394 -0.024240469 0.0042278908 -389.53709 0 1348200 -389.53709 -389.53709 0.0005845345 0.00013898341 0.00087632137 0.00073829873 -389.53709 0 1348300 -389.53709 -389.53709 -4.6884374e-06 -8.9577691e-06 1.8852314e-05 -2.3959857e-05 -389.53709 0 1348400 -389.53709 -389.53709 2.7670251e-08 5.3153307e-08 -1.3035025e-08 4.289247e-08 -389.53709 0 1348456 -389.53709 -389.53709 4.6486217e-09 3.6211212e-10 4.4935511e-09 9.090202e-09 -389.53709 0 Loop time of 0.787234 on 1 procs for 855 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530599363 -389.537092715 -389.537092715 Force two-norm initial, final = 1.02074 1.25793e-11 Force max component initial, final = 0.983989 1.09838e-11 Final line search alpha, max atom move = 1 1.09838e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63421 | 0.63421 | 0.63421 | 0.0 | 80.56 Neigh | 0.051687 | 0.051687 | 0.051687 | 0.0 | 6.57 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 3.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.12 Other | | 0.07474 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348456 -389.60891 -389.60891 -233.40461 40.38554 -28.193365 -712.40601 -389.60891 0 1348500 -389.61336 -389.61336 -9.0833584 -12.06394 -10.786497 -4.399638 -389.61336 0 1348600 -389.61364 -389.61364 -0.94240538 -0.84941089 -0.22888852 -1.7489167 -389.61364 0 1348700 -389.61365 -389.61365 -0.13399764 -1.1038753 -0.01017562 0.71205801 -389.61365 0 1348800 -389.61365 -389.61365 0.79764333 0.20849821 1.2686591 0.91577271 -389.61365 0 1348900 -389.61365 -389.61365 0.035262211 0.08025529 -0.0057274009 0.031258744 -389.61365 0 1349000 -389.61365 -389.61365 2.5636361e-06 -0.00040820306 -1.5345068e-05 0.00043123904 -389.61365 0 1349100 -389.61365 -389.61365 1.6518005e-05 -5.0160554e-05 0.00010096971 -1.2551396e-06 -389.61365 0 1349200 -389.61365 -389.61365 -9.7683509e-07 -2.5121792e-06 4.9170628e-07 -9.1003239e-07 -389.61365 0 1349257 -389.61365 -389.61365 -5.2470821e-09 -9.0206758e-09 -1.7072472e-09 -5.0133232e-09 -389.61365 0 Loop time of 0.581317 on 1 procs for 801 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 = -389.608910323 -389.613646906 -389.613646906 Force two-norm initial, final = 0.893849 2.99436e-11 Force max component initial, final = 0.86031 1.08882e-11 Final line search alpha, max atom move = 1 1.08882e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46791 | 0.46791 | 0.46791 | 0.0 | 80.49 Neigh | 0.042194 | 0.042194 | 0.042194 | 0.0 | 7.26 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.11 Other | | 0.05196 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3542 ave 3542 max 3542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1349257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349257 -389.66773 -389.66773 -162.40525 26.167154 0.83098963 -514.21388 -389.66773 0 1349300 -389.66992 -389.66992 -19.202156 -24.826291 4.7371913 -37.517369 -389.66992 0 1349400 -389.6701 -389.6701 -0.38169556 -1.7578906 -0.012545042 0.62534898 -389.6701 0 1349500 -389.67011 -389.67011 -0.65200309 -0.72704293 -0.45146595 -0.7775004 -389.67011 0 1349600 -389.67011 -389.67011 -0.29199675 -0.051828862 -0.42803778 -0.39612361 -389.67011 0 1349700 -389.67011 -389.67011 0.038077815 0.035226675 0.048105116 0.030901653 -389.67011 0 1349800 -389.67011 -389.67011 0.045678188 0.025943486 0.055591073 0.055500005 -389.67011 0 1349900 -389.67011 -389.67011 0.0086587266 -0.010022177 0.052008528 -0.01601017 -389.67011 0 1350000 -389.67011 -389.67011 1.2544802e-05 -0.0002540725 0.0011227569 -0.00083105 -389.67011 0 1350100 -389.67011 -389.67011 1.43887e-06 1.2109654e-06 1.7888741e-06 1.3167703e-06 -389.67011 0 1350200 -389.67011 -389.67011 -2.138648e-09 -1.2091887e-08 7.3656663e-09 -1.6897235e-09 -389.67011 0 1350300 -389.67011 -389.67011 -1.8186141e-09 -4.5496593e-09 -6.9975896e-10 -2.0642395e-10 -389.67011 0 1350332 -389.67011 -389.67011 6.9378477e-10 6.1442647e-10 -4.7611529e-10 1.9430431e-09 -389.67011 0 Loop time of 0.800041 on 1 procs for 1075 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 = -389.667727297 -389.670105783 -389.670105783 Force two-norm initial, final = 0.645268 2.8932e-12 Force max component initial, final = 0.620736 2.34575e-12 Final line search alpha, max atom move = 1 2.34575e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66353 | 0.66353 | 0.66353 | 0.0 | 82.94 Neigh | 0.02961 | 0.02961 | 0.02961 | 0.0 | 3.70 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 3.29 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.13 Other | | 0.0793 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350332 -389.69513 -389.69513 -95.14946 -28.938546 24.667065 -281.1769 -389.69513 0 1350400 -389.69572 -389.69572 26.189023 18.888405 19.370238 40.308425 -389.69572 0 1350500 -389.69573 -389.69573 -0.13113319 1.1438383 -1.2051451 -0.33209277 -389.69573 0 1350600 -389.69573 -389.69573 -1.0741587 -0.5260971 -0.49078849 -2.2055904 -389.69573 0 1350700 -389.69573 -389.69573 0.020573487 0.029205108 0.003241014 0.029274339 -389.69573 0 1350800 -389.69573 -389.69573 0.00011609377 0.0018244731 -0.011632576 0.010156384 -389.69573 0 1350900 -389.69573 -389.69573 -0.00036469065 0.0040558108 -0.00033464371 -0.004815239 -389.69573 0 1351000 -389.69573 -389.69573 0.00013421942 -6.1825433e-05 0.00023761369 0.00022687001 -389.69573 0 1351100 -389.69573 -389.69573 3.9080259e-06 4.1085123e-06 4.0194877e-06 3.5960775e-06 -389.69573 0 1351197 -389.69573 -389.69573 -4.7269382e-10 -3.1497827e-09 1.3241447e-08 -1.1509746e-08 -389.69573 0 Loop time of 0.665679 on 1 procs for 865 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.695126537 -389.695731622 -389.695731622 Force two-norm initial, final = 0.353099 3.25262e-11 Force max component initial, final = 0.339344 1.59784e-11 Final line search alpha, max atom move = 1 1.59784e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55316 | 0.55316 | 0.55316 | 0.0 | 83.10 Neigh | 0.023106 | 0.023106 | 0.023106 | 0.0 | 3.47 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.24 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.13 Other | | 0.0668 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1351197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351197 -389.68617 -389.68617 -38.549305 -112.31673 33.063623 -36.394804 -389.68617 0 1351200 -389.68618 -389.68618 8.2989271 27.545157 -9.4481668 6.7997913 -389.68618 0 1351300 -389.68619 -389.68619 0.71168928 -0.13393791 1.1467902 1.1222155 -389.68619 0 1351400 -389.68619 -389.68619 -0.10940695 -0.25667226 0.1538931 -0.2254417 -389.68619 0 1351500 -389.68619 -389.68619 -0.0044726448 0.044111117 -0.033514016 -0.024015036 -389.68619 0 1351600 -389.68619 -389.68619 0.0019599106 0.0022820769 0.0019630589 0.0016345961 -389.68619 0 1351700 -389.68619 -389.68619 4.3089435e-06 1.1679621e-05 0.00013323303 -0.00013198582 -389.68619 0 1351792 -389.68619 -389.68619 -6.8725376e-09 8.1468572e-09 -1.7896532e-08 -1.0867938e-08 -389.68619 0 Loop time of 0.478824 on 1 procs for 595 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.686174975 -389.686192469 -389.686192469 Force two-norm initial, final = 0.148875 9.01323e-11 Force max component initial, final = 0.135535 2.15943e-11 Final line search alpha, max atom move = 1 2.15943e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41844 | 0.41844 | 0.41844 | 0.0 | 87.39 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.21 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04534 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1351792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351792 -389.64368 -389.64368 24.157773 -183.0237 34.847008 220.65001 -389.64368 0 1351800 -389.64428 -389.64428 -94.016467 -31.29697 -24.457458 -226.29497 -389.64428 0 1351900 -389.64441 -389.64441 12.445337 16.438269 13.463552 7.4341883 -389.64441 0 1352000 -389.64441 -389.64441 -0.037625571 -0.02183065 -0.066083975 -0.024962087 -389.64441 0 1352100 -389.64441 -389.64441 0.001394624 0.0065371895 0.00024227433 -0.002595592 -389.64441 0 1352200 -389.64441 -389.64441 2.910333e-07 -5.4411341e-05 3.8916406e-05 1.6368034e-05 -389.64441 0 1352300 -389.64441 -389.64441 8.7079849e-11 8.85869e-10 -5.1369985e-09 4.5123691e-09 -389.64441 0 1352347 -389.64441 -389.64441 -8.2406799e-08 -1.1954116e-08 -1.1440275e-07 -1.2086353e-07 -389.64441 0 Loop time of 0.398745 on 1 procs for 555 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643675533 -389.644414822 -389.644414822 Force two-norm initial, final = 0.366494 2.02111e-10 Force max component initial, final = 0.266252 1.45831e-10 Final line search alpha, max atom move = 1 1.45831e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32987 | 0.32987 | 0.32987 | 0.0 | 82.73 Neigh | 0.017791 | 0.017791 | 0.017791 | 0.0 | 4.46 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.14 Other | | 0.0378 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1352347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352347 -389.57671 -389.57671 102.16998 -208.77142 40.698975 474.58239 -389.57671 0 1352400 -389.57907 -389.57907 -2.3155155 -3.6482277 3.5732821 -6.8716008 -389.57907 0 1352500 -389.57914 -389.57914 2.7552493 7.192683 -1.1324839 2.2055489 -389.57914 0 1352600 -389.57914 -389.57914 -0.052516627 -0.14089717 -0.068897956 0.052245244 -389.57914 0 1352700 -389.57914 -389.57914 0.036143198 0.10764789 -0.016989334 0.017771039 -389.57914 0 1352708 -389.57914 -389.57914 0.01614403 -0.0086237537 -0.065125256 0.1221811 -389.57914 0 Loop time of 0.270049 on 1 procs for 361 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576707954 -389.579138751 -389.579138751 Force two-norm initial, final = 0.657783 0.000195291 Force max component initial, final = 0.5727 0.000147426 Final line search alpha, max atom move = 1 0.000147426 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21128 | 0.21128 | 0.21128 | 0.0 | 78.24 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 9.23 Comm | 0.0092244 | 0.0092244 | 0.0092244 | 0.0 | 3.42 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.12 Other | | 0.02423 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1352708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352708 -389.49776 -389.49776 182.57438 -185.14772 52.455613 680.41525 -389.49776 0 1352800 -389.50201 -389.50201 -21.232985 -12.941772 -16.420635 -34.336547 -389.50201 0 1352900 -389.50205 -389.50205 -1.7684635 -0.99543845 -1.828744 -2.4812081 -389.50205 0 1353000 -389.50205 -389.50205 0.2086751 -0.45772195 -0.094402425 1.1781497 -389.50205 0 1353100 -389.50205 -389.50205 0.28076419 -1.2838696 1.5163483 0.60981389 -389.50205 0 1353200 -389.50205 -389.50205 0.27775834 0.64941641 0.50901325 -0.32515464 -389.50205 0 1353300 -389.50205 -389.50205 -0.062090353 0.031520841 -0.205404 -0.012387906 -389.50205 0 1353400 -389.50205 -389.50205 -0.071821682 -0.15338829 -0.17612391 0.11404715 -389.50205 0 1353500 -389.50205 -389.50205 -0.00066393365 0.0013618449 -0.0058872115 0.0025335657 -389.50205 0 1353574 -389.50205 -389.50205 -1.7076757e-05 -2.009323e-05 -5.1500027e-05 2.0362985e-05 -389.50205 0 Loop time of 0.635673 on 1 procs for 866 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 = -389.497761731 -389.502049998 -389.502049998 Force two-norm initial, final = 0.890151 8.20971e-08 Force max component initial, final = 0.821242 6.21754e-08 Final line search alpha, max atom move = 1 6.21754e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52544 | 0.52544 | 0.52544 | 0.0 | 82.66 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 4.55 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.24 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.05977 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3549 ave 3549 max 3549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1353574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353574 -389.54512 -389.54512 -215.54745 -71.469214 -28.076651 -547.09649 -389.54512 0 1353600 -389.54736 -389.54736 -96.34615 -69.108397 -153.16231 -66.767737 -389.54736 0 1353700 -389.54766 -389.54766 4.0584649 2.552464 0.27965597 9.3432748 -389.54766 0 1353800 -389.54767 -389.54767 0.15276979 -2.2300672 0.34873865 2.3396379 -389.54767 0 1353900 -389.54767 -389.54767 0.27223841 -0.32542262 -0.17790125 1.3200391 -389.54767 0 1354000 -389.54767 -389.54767 0.093841366 0.10110171 0.17586214 0.0045602447 -389.54767 0 1354100 -389.54767 -389.54767 0.0047928958 0.0086717927 0.014392134 -0.0086852395 -389.54767 0 1354200 -389.54767 -389.54767 0.032262251 0.020959001 0.048322639 0.027505114 -389.54767 0 1354300 -389.54767 -389.54767 -0.0012564236 -0.00098818482 -0.0011507121 -0.0016303739 -389.54767 0 1354400 -389.54767 -389.54767 -3.334624e-05 -3.2854599e-05 -3.7222502e-05 -2.996162e-05 -389.54767 0 1354500 -389.54767 -389.54767 1.6128624e-08 1.3639776e-08 1.3848531e-08 2.0897564e-08 -389.54767 0 1354559 -389.54767 -389.54767 -7.6726458e-09 -3.6953585e-08 1.7296668e-08 -3.3610204e-09 -389.54767 0 Loop time of 0.753475 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545117894 -389.547667994 -389.547667994 Force two-norm initial, final = 0.689424 5.23468e-11 Force max component initial, final = 0.660543 4.46016e-11 Final line search alpha, max atom move = 1 4.46016e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 83.27 Neigh | 0.030404 | 0.030404 | 0.030404 | 0.0 | 4.04 Comm | 0.023498 | 0.023498 | 0.023498 | 0.0 | 3.12 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.12 Other | | 0.07104 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1354559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354559 -389.46827 -389.46827 222.99095 -149.0502 81.810896 736.21215 -389.46827 0 1354600 -389.47269 -389.47269 -6.5396423 -17.705989 0.25724057 -2.170178 -389.47269 0 1354700 -389.47292 -389.47292 27.748395 12.972758 22.911596 47.360831 -389.47292 0 1354800 -389.47295 -389.47295 0.12501084 0.80584705 0.96038982 -1.3912043 -389.47295 0 1354900 -389.47295 -389.47295 -0.27993131 -0.45356876 0.85765616 -1.2438813 -389.47295 0 1355000 -389.47295 -389.47295 -0.10225575 0.90846858 -0.70823765 -0.50699817 -389.47295 0 1355100 -389.47295 -389.47295 0.31989693 0.61622747 0.16604668 0.17741664 -389.47295 0 1355200 -389.47295 -389.47295 0.17013913 0.11874844 0.15971841 0.23195054 -389.47295 0 1355300 -389.47295 -389.47295 -0.0057723533 -0.17096105 0.1187582 0.034885788 -389.47295 0 1355360 -389.47295 -389.47295 -2.0337459e-05 3.5184447e-05 -0.00012720933 3.1012504e-05 -389.47295 0 Loop time of 0.644352 on 1 procs for 801 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 = -389.468266732 -389.472950065 -389.472950065 Force two-norm initial, final = 0.948418 1.02288e-06 Force max component initial, final = 0.888572 2.16189e-07 Final line search alpha, max atom move = 1 2.16189e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51307 | 0.51307 | 0.51307 | 0.0 | 79.63 Neigh | 0.050402 | 0.050402 | 0.050402 | 0.0 | 7.82 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 3.28 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.05881 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 142 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 : 1355360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355360 -389.39849 -389.39849 262.90333 -75.406367 91.008945 773.10742 -389.39849 0 1355400 -389.40308 -389.40308 12.444625 8.0641785 3.9976343 25.272061 -389.40308 0 1355500 -389.40349 -389.40349 -0.88669411 1.5952616 -2.3551896 -1.9001543 -389.40349 0 1355600 -389.4035 -389.4035 -1.9595838 -0.5393046 -2.6626808 -2.6767658 -389.4035 0 1355700 -389.4035 -389.4035 -0.50230585 -0.4819778 -1.2813219 0.25638214 -389.4035 0 1355800 -389.4035 -389.4035 -0.06665889 -0.061928888 -0.079437733 -0.058610048 -389.4035 0 1355900 -389.4035 -389.4035 -0.0013287042 -0.0065247203 0.0054221671 -0.0028835595 -389.4035 0 1356000 -389.4035 -389.4035 -1.1923592e-05 -0.00018461676 0.00012186752 2.6978467e-05 -389.4035 0 1356100 -389.4035 -389.4035 1.7454685e-05 1.8748295e-05 1.8151363e-05 1.5464397e-05 -389.4035 0 1356200 -389.4035 -389.4035 4.7126058e-09 1.931963e-08 -1.9559575e-08 1.4377762e-08 -389.4035 0 1356257 -389.4035 -389.4035 -2.3189434e-09 -2.7090175e-09 -1.3935949e-09 -2.8542179e-09 -389.4035 0 Loop time of 0.658093 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398491543 -389.40350377 -389.40350377 Force two-norm initial, final = 0.980323 6.23438e-12 Force max component initial, final = 0.933457 3.44616e-12 Final line search alpha, max atom move = 1 3.44616e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54917 | 0.54917 | 0.54917 | 0.0 | 83.45 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 4.11 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.12 Other | | 0.06053 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 80 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 : 1356257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356257 -389.34105 -389.34105 268.6944 -16.757336 87.706282 735.13425 -389.34105 0 1356300 -389.34522 -389.34522 -51.366433 -89.643589 -92.575522 28.119812 -389.34522 0 1356400 -389.34552 -389.34552 0.64731503 -1.5306485 -0.42269901 3.8952926 -389.34552 0 1356500 -389.34553 -389.34553 1.1459797 1.3442545 2.4412591 -0.3475747 -389.34553 0 1356600 -389.34553 -389.34553 0.51268295 0.65265078 0.11747747 0.7679206 -389.34553 0 1356700 -389.34553 -389.34553 0.14180011 -0.15104535 0.21639798 0.36004769 -389.34553 0 1356800 -389.34553 -389.34553 -0.1619492 -0.17289097 -0.19126471 -0.12169192 -389.34553 0 1356900 -389.34553 -389.34553 0.10298396 0.036739724 0.43826212 -0.16604997 -389.34553 0 1357000 -389.34553 -389.34553 0.030372639 0.012465139 0.096138434 -0.017485658 -389.34553 0 1357100 -389.34553 -389.34553 -0.0016587067 0.010068264 -0.0019002712 -0.013144113 -389.34553 0 1357200 -389.34553 -389.34553 -3.8701139e-05 0.00010190634 -0.00027829517 6.0285404e-05 -389.34553 0 1357300 -389.34553 -389.34553 -1.5693139e-06 -3.6264853e-06 -2.6721501e-06 1.5906938e-06 -389.34553 0 1357400 -389.34553 -389.34553 -5.2076556e-10 1.8241247e-08 -3.0864585e-08 1.1061041e-08 -389.34553 0 1357413 -389.34553 -389.34553 5.0324927e-09 1.6742776e-08 -5.2439366e-09 3.598639e-09 -389.34553 0 Loop time of 0.830263 on 1 procs for 1156 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341053198 -389.345528317 -389.345528317 Force two-norm initial, final = 0.926688 2.91453e-11 Force max component initial, final = 0.888004 2.02339e-11 Final line search alpha, max atom move = 1 2.02339e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68494 | 0.68494 | 0.68494 | 0.0 | 82.50 Neigh | 0.040614 | 0.040614 | 0.040614 | 0.0 | 4.89 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 3.18 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.12 Other | | 0.0771 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1357413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357413 -389.298 -389.298 228.99865 -15.696457 65.407204 637.28522 -389.298 0 1357500 -389.30126 -389.30126 -37.204469 0.69866886 -47.632076 -64.680001 -389.30126 0 1357600 -389.3013 -389.3013 -1.8500011 -2.5508059 -1.8566808 -1.1425165 -389.3013 0 1357700 -389.30131 -389.30131 -0.23554913 -0.45288541 -0.2054615 -0.048300486 -389.30131 0 1357800 -389.30131 -389.30131 0.0048568971 -0.044524185 0.1145299 -0.055435028 -389.30131 0 1357900 -389.30131 -389.30131 0.0043060086 0.0038673077 0.0036751716 0.0053755464 -389.30131 0 1358000 -389.30131 -389.30131 0.00010087738 0.00021464349 1.5264766e-05 7.2723899e-05 -389.30131 0 1358023 -389.30131 -389.30131 -4.5728054e-05 3.8924208e-05 -8.4510381e-05 -9.1597988e-05 -389.30131 0 Loop time of 0.516959 on 1 procs for 610 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 = -389.298003007 -389.301310184 -389.301310184 Force two-norm initial, final = 0.800336 3.72408e-07 Force max component initial, final = 0.770161 1.10697e-07 Final line search alpha, max atom move = 1 1.10697e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4064 | 0.4064 | 0.4064 | 0.0 | 78.61 Neigh | 0.044571 | 0.044571 | 0.044571 | 0.0 | 8.62 Comm | 0.017466 | 0.017466 | 0.017466 | 0.0 | 3.38 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.0478 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358023 -389.26804 -389.26804 171.35276 -31.048007 36.478122 508.62815 -389.26804 0 1358100 -389.27006 -389.27006 6.5403198 -55.301304 30.549776 44.372488 -389.27006 0 1358200 -389.2701 -389.2701 -0.57783631 -3.9050736 -1.3392305 3.5107951 -389.2701 0 1358300 -389.27011 -389.27011 0.21481152 0.069489954 -0.22087213 0.79581674 -389.27011 0 1358400 -389.27011 -389.27011 -0.0031935929 -0.0030118267 -0.063361694 0.056792742 -389.27011 0 1358500 -389.27011 -389.27011 1.3725566e-05 -4.4462609e-05 0.00010643304 -2.0793731e-05 -389.27011 0 1358554 -389.27011 -389.27011 0.00016457598 5.4821678e-05 0.00026631633 0.00017258993 -389.27011 0 Loop time of 0.410765 on 1 procs for 531 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268043381 -389.270105565 -389.270105565 Force two-norm initial, final = 0.636825 3.91901e-07 Force max component initial, final = 0.614925 3.22074e-07 Final line search alpha, max atom move = 1 3.22074e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32887 | 0.32887 | 0.32887 | 0.0 | 80.06 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 7.65 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 3.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.13 Other | | 0.03663 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 84 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 : 1358554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358554 -389.24997 -389.24997 141.60103 22.54389 19.748254 382.51094 -389.24997 0 1358600 -389.25103 -389.25103 -7.3099449 -13.971984 -11.859328 3.9014775 -389.25103 0 1358700 -389.25111 -389.25111 1.0539212 0.90475576 1.8038917 0.45311608 -389.25111 0 1358800 -389.25111 -389.25111 -0.26296993 -0.48121569 0.53263751 -0.84033163 -389.25111 0 1358900 -389.25111 -389.25111 0.32181607 -0.048122381 0.47094571 0.54262487 -389.25111 0 1359000 -389.25111 -389.25111 0.00021922949 0.0019097593 -0.007410261 0.0061581902 -389.25111 0 1359080 -389.25111 -389.25111 -0.0090081931 -0.013523768 -0.015313066 0.0018122553 -389.25111 0 Loop time of 0.425603 on 1 procs for 526 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 = -389.249966228 -389.25111198 -389.25111198 Force two-norm initial, final = 0.477658 2.5233e-05 Force max component initial, final = 0.462595 1.85239e-05 Final line search alpha, max atom move = 1 1.85239e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33464 | 0.33464 | 0.33464 | 0.0 | 78.63 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 8.93 Comm | 0.014052 | 0.014052 | 0.014052 | 0.0 | 3.30 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.13 Other | | 0.03828 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1359080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359080 -389.24262 -389.24262 111.53169 77.624064 10.560021 246.41099 -389.24262 0 1359100 -389.24301 -389.24301 -43.553517 -27.251269 -78.593926 -24.815356 -389.24301 0 1359200 -389.24309 -389.24309 -0.7745919 0.65981347 -0.16835475 -2.8152344 -389.24309 0 1359300 -389.24309 -389.24309 1.9735791 2.4542594 2.7293984 0.73707938 -389.24309 0 1359400 -389.24309 -389.24309 0.069367668 0.8417587 -1.1286273 0.49497158 -389.24309 0 1359500 -389.24309 -389.24309 -0.18407156 -0.30366975 0.0049998512 -0.25354477 -389.24309 0 1359600 -389.24309 -389.24309 -0.13985625 -0.14172578 -0.23696439 -0.040878583 -389.24309 0 1359700 -389.24309 -389.24309 -0.13658883 -0.080161538 -0.31902162 -0.010583334 -389.24309 0 1359800 -389.24309 -389.24309 -0.61045471 -0.51297645 -0.60773466 -0.71065301 -389.24309 0 1359802 -389.24309 -389.24309 0.026185114 -0.0043094222 0.13231976 -0.049455 -389.24309 0 Loop time of 0.536538 on 1 procs for 722 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242618503 -389.243087407 -389.243087407 Force two-norm initial, final = 0.320834 0.000188256 Force max component initial, final = 0.298074 0.000160093 Final line search alpha, max atom move = 1 0.000160093 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4497 | 0.4497 | 0.4497 | 0.0 | 83.82 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 3.46 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 3.12 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.13 Other | | 0.05071 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1359802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359802 -389.24289 -389.24289 44.50547 45.181269 -0.90465029 89.239791 -389.24289 0 1359900 -389.24295 -389.24295 0.15137131 0.78329399 0.36373382 -0.69291387 -389.24295 0 1360000 -389.24295 -389.24295 -0.34701211 -0.18117965 -0.12810355 -0.73175313 -389.24295 0 1360100 -389.24295 -389.24295 0.2740067 0.32148282 -0.18095432 0.68149159 -389.24295 0 1360200 -389.24295 -389.24295 -0.00095507483 -0.0020370461 0.0007054077 -0.0015335861 -389.24295 0 1360300 -389.24295 -389.24295 -0.0023653145 -0.00085851522 -0.001108157 -0.0051292711 -389.24295 0 1360400 -389.24295 -389.24295 -3.7399838e-05 -3.7743194e-05 -2.0381595e-05 -5.4074725e-05 -389.24295 0 1360500 -389.24295 -389.24295 -5.0694033e-07 -2.1571251e-06 1.0391237e-06 -4.0281961e-07 -389.24295 0 1360526 -389.24295 -389.24295 -2.2053264e-07 -2.7309033e-07 2.4616896e-08 -4.1312449e-07 -389.24295 0 Loop time of 0.519613 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242891408 -389.242947954 -389.242947954 Force two-norm initial, final = 0.123306 6.11302e-10 Force max component initial, final = 0.107969 4.99835e-10 Final line search alpha, max atom move = 1 4.99835e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44706 | 0.44706 | 0.44706 | 0.0 | 86.04 Neigh | 0.0070038 | 0.0070038 | 0.0070038 | 0.0 | 1.35 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 2.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.0494 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1360526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360526 -389.24874 -389.24874 -36.957653 -28.322214 -14.685061 -67.865682 -389.24874 0 1360600 -389.24879 -389.24879 -1.1126384 -1.0091756 0.63181064 -2.9605504 -389.24879 0 1360700 -389.24879 -389.24879 0.049058571 -0.31969809 0.19638552 0.27048828 -389.24879 0 1360800 -389.24879 -389.24879 -0.91226537 -1.398684 -0.17085394 -1.1672581 -389.24879 0 1360900 -389.24879 -389.24879 -0.16782873 -0.14911258 -0.1524823 -0.20189132 -389.24879 0 1361000 -389.24879 -389.24879 -0.048002194 -0.0074220123 -0.067825175 -0.068759395 -389.24879 0 1361100 -389.24879 -389.24879 -0.020802253 -0.016305425 -0.036803484 -0.0092978503 -389.24879 0 1361200 -389.24879 -389.24879 -0.027482949 -0.05714491 0.015726036 -0.041029973 -389.24879 0 1361300 -389.24879 -389.24879 -0.0055535351 -0.0060316132 -0.0059786083 -0.004650384 -389.24879 0 1361400 -389.24879 -389.24879 1.4341693e-06 -3.3244355e-06 -2.7909798e-06 1.0417923e-05 -389.24879 0 1361475 -389.24879 -389.24879 3.9710874e-09 2.0652256e-08 1.1923262e-08 -2.0662255e-08 -389.24879 0 Loop time of 0.688378 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248739974 -389.248790265 -389.248790265 Force two-norm initial, final = 0.094208 4.86887e-11 Force max component initial, final = 0.0821142 2.49999e-11 Final line search alpha, max atom move = 1 2.49999e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59531 | 0.59531 | 0.59531 | 0.0 | 86.48 Neigh | 0.0051072 | 0.0051072 | 0.0051072 | 0.0 | 0.74 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 2.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.14 Other | | 0.06655 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1361475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361475 -389.26208 -389.26208 -90.355918 -47.913401 -22.400294 -200.75406 -389.26208 0 1361500 -389.26242 -389.26242 8.3634726 19.164672 -1.6933299 7.6190753 -389.26242 0 1361600 -389.26248 -389.26248 0.13148604 10.208098 -3.185192 -6.6284479 -389.26248 0 1361700 -389.26248 -389.26248 0.22099192 0.37673024 0.15319373 0.13305178 -389.26248 0 1361800 -389.26248 -389.26248 0.01785579 -0.015291492 0.12289818 -0.054039322 -389.26248 0 1361900 -389.26248 -389.26248 -0.0087145003 -0.0070680203 -0.0041487648 -0.014926716 -389.26248 0 1361931 -389.26248 -389.26248 0.0078934484 0.014868548 0.0028540633 0.005957734 -389.26248 0 Loop time of 0.344871 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262082307 -389.262477254 -389.262477254 Force two-norm initial, final = 0.260296 1.98769e-05 Force max component initial, final = 0.242889 1.79871e-05 Final line search alpha, max atom move = 1 1.79871e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2809 | 0.2809 | 0.2809 | 0.0 | 81.45 Neigh | 0.021629 | 0.021629 | 0.021629 | 0.0 | 6.27 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.13 Other | | 0.03094 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1361931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361931 -389.28549 -389.28549 -99.722204 13.431652 -25.888608 -286.70966 -389.28549 0 1362000 -389.28629 -389.28629 4.0749672 -20.925633 13.579523 19.571011 -389.28629 0 1362100 -389.28634 -389.28634 -0.33562301 0.20228267 -0.7063656 -0.5027861 -389.28634 0 1362200 -389.28634 -389.28634 0.028510065 -0.064501685 0.1135645 0.036467375 -389.28634 0 1362300 -389.28634 -389.28634 0.042383857 0.030951777 0.02868085 0.067518944 -389.28634 0 1362400 -389.28634 -389.28634 -0.00051936854 -0.00051268919 -0.00063418129 -0.00041123515 -389.28634 0 1362500 -389.28634 -389.28634 -1.048157e-07 -8.7756408e-07 -1.3104379e-07 6.9416076e-07 -389.28634 0 1362548 -389.28634 -389.28634 -4.5529409e-07 5.6240541e-07 -1.6246299e-07 -1.7658247e-06 -389.28634 0 Loop time of 0.517975 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 = -389.285487527 -389.286340556 -389.286340556 Force two-norm initial, final = 0.363201 2.27426e-09 Force max component initial, final = 0.346833 2.13612e-09 Final line search alpha, max atom move = 1 2.13612e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41291 | 0.41291 | 0.41291 | 0.0 | 79.72 Neigh | 0.038542 | 0.038542 | 0.038542 | 0.0 | 7.44 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 3.30 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.04867 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1362548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362548 -389.31891 -389.31891 -102.98529 67.438415 -35.502023 -340.89226 -389.31891 0 1362600 -389.32021 -389.32021 -8.8840485 -24.034813 -6.9285831 4.3112509 -389.32021 0 1362700 -389.32026 -389.32026 -3.1508438 -3.3667237 -2.9048689 -3.1809387 -389.32026 0 1362800 -389.32026 -389.32026 0.64472741 0.3319594 -1.3994549 3.0016777 -389.32026 0 1362900 -389.32026 -389.32026 -0.13626336 -0.27605078 -0.17778257 0.045043274 -389.32026 0 1363000 -389.32026 -389.32026 -0.0020066047 -0.05633929 0.037731311 0.012588165 -389.32026 0 1363100 -389.32026 -389.32026 -3.2705276e-05 -0.00019024719 0.00041529111 -0.00032315975 -389.32026 0 1363200 -389.32026 -389.32026 -1.0289491e-05 -7.2987456e-06 -1.2523619e-05 -1.1046108e-05 -389.32026 0 1363300 -389.32026 -389.32026 1.7697311e-07 3.5436657e-07 -8.1223703e-09 1.8467512e-07 -389.32026 0 1363333 -389.32026 -389.32026 1.3833509e-09 -9.2933831e-08 5.1102978e-08 4.5980906e-08 -389.32026 0 Loop time of 0.588824 on 1 procs for 785 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318909505 -389.320263311 -389.320263311 Force two-norm initial, final = 0.442559 1.40749e-10 Force max component initial, final = 0.412301 1.12374e-10 Final line search alpha, max atom move = 1 1.12374e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48609 | 0.48609 | 0.48609 | 0.0 | 82.55 Neigh | 0.027884 | 0.027884 | 0.027884 | 0.0 | 4.74 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 3.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.05544 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 83 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 : 1363333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363333 -389.36155 -389.36155 -131.33854 56.308102 -55.799436 -394.52427 -389.36155 0 1363400 -389.36352 -389.36352 -26.061051 -30.334532 -52.529219 4.6805986 -389.36352 0 1363500 -389.36356 -389.36356 2.8873286 2.7259808 -0.5709925 6.5069975 -389.36356 0 1363600 -389.36356 -389.36356 -0.15130201 0.48757424 0.052702029 -0.9941823 -389.36356 0 1363700 -389.36356 -389.36356 0.00051586354 0.0015593514 0.00059952146 -0.00061128225 -389.36356 0 1363800 -389.36356 -389.36356 5.5455045e-05 6.4585462e-05 5.4709936e-05 4.7069738e-05 -389.36356 0 1363845 -389.36356 -389.36356 -3.8114914e-05 -3.8153847e-05 -3.6378231e-05 -3.9812663e-05 -389.36356 0 Loop time of 0.413096 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361545626 -389.363556313 -389.363556313 Force two-norm initial, final = 0.513204 7.99566e-08 Force max component initial, final = 0.477069 4.81424e-08 Final line search alpha, max atom move = 1 4.81424e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33597 | 0.33597 | 0.33597 | 0.0 | 81.33 Neigh | 0.0249 | 0.0249 | 0.0249 | 0.0 | 6.03 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 3.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.03825 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363845 -389.41318 -389.41318 -162.20846 42.288075 -72.02351 -456.88994 -389.41318 0 1363900 -389.41579 -389.41579 -3.8638907 38.015876 34.818235 -84.425783 -389.41579 0 1364000 -389.41595 -389.41595 1.7861718 -1.4810552 0.40903556 6.430535 -389.41595 0 1364100 -389.41595 -389.41595 -0.24393215 -0.24591725 0.098075324 -0.58395453 -389.41595 0 1364200 -389.41595 -389.41595 -2.4745216 -7.4539238 -3.7065507 3.7369097 -389.41595 0 1364300 -389.41595 -389.41595 -0.31754438 0.31164963 -0.40916451 -0.85511828 -389.41595 0 1364400 -389.41595 -389.41595 -0.19928307 -0.0053508496 -0.26615798 -0.32634039 -389.41595 0 1364500 -389.41595 -389.41595 0.0093821732 0.0077171055 0.029673287 -0.0092438727 -389.41595 0 1364600 -389.41595 -389.41595 -0.014590273 -0.018687134 -0.013637794 -0.01144589 -389.41595 0 1364700 -389.41595 -389.41595 2.4810083e-07 1.926114e-06 -8.3188797e-07 -3.4992358e-07 -389.41595 0 1364800 -389.41595 -389.41595 -1.2055244e-07 -1.3095907e-07 -1.3574954e-07 -9.4948717e-08 -389.41595 0 1364900 -389.41595 -389.41595 2.6163964e-09 1.296753e-08 -3.0788773e-08 2.5670432e-08 -389.41595 0 1364906 -389.41595 -389.41595 2.4167968e-09 2.9647311e-09 2.8825702e-10 3.9974023e-09 -389.41595 0 Loop time of 0.802379 on 1 procs for 1061 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413182306 -389.415951168 -389.415951168 Force two-norm initial, final = 0.592598 7.50606e-12 Force max component initial, final = 0.552341 4.83245e-12 Final line search alpha, max atom move = 1 4.83245e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66797 | 0.66797 | 0.66797 | 0.0 | 83.25 Neigh | 0.033621 | 0.033621 | 0.033621 | 0.0 | 4.19 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 3.10 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.13 Other | | 0.07459 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1364906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364906 -389.47249 -389.47249 -179.36731 65.785508 -72.946985 -530.94047 -389.47249 0 1365000 -389.47596 -389.47596 -1.9176593 -2.6568292 -7.4014172 4.3052683 -389.47596 0 1365100 -389.47599 -389.47599 -1.3238268 2.3176236 -4.9075926 -1.3815114 -389.47599 0 1365200 -389.47599 -389.47599 1.4642172 0.97764949 1.0966915 2.3183105 -389.47599 0 1365300 -389.47599 -389.47599 -0.024076352 0.011940814 0.0037344823 -0.087904352 -389.47599 0 1365400 -389.47599 -389.47599 0.00097352321 -0.012794979 0.0037086356 0.012006913 -389.47599 0 1365500 -389.47599 -389.47599 6.0002806e-05 -0.0001303859 0.00033272989 -2.2335574e-05 -389.47599 0 1365548 -389.47599 -389.47599 5.1040426e-07 9.5647328e-06 -4.8914655e-06 -3.1420545e-06 -389.47599 0 Loop time of 0.472848 on 1 procs for 642 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 = -389.472495 -389.475989337 -389.475989337 Force two-norm initial, final = 0.683974 2.25225e-08 Force max component initial, final = 0.641657 1.15544e-08 Final line search alpha, max atom move = 1 1.15544e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38577 | 0.38577 | 0.38577 | 0.0 | 81.58 Neigh | 0.029283 | 0.029283 | 0.029283 | 0.0 | 6.19 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.14 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.13 Other | | 0.04222 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1365548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365548 -389.53629 -389.53629 -179.93668 104.84514 -61.621636 -583.03353 -389.53629 0 1365600 -389.53984 -389.53984 -25.560472 -39.799835 61.809865 -98.691447 -389.53984 0 1365700 -389.54013 -389.54013 3.5645304 8.0497779 -1.7684177 4.4122309 -389.54013 0 1365800 -389.54013 -389.54013 1.8553481 0.82147399 1.7950785 2.9494919 -389.54013 0 1365900 -389.54013 -389.54013 -0.33095653 -0.33734552 -0.81655627 0.1610322 -389.54013 0 1366000 -389.54013 -389.54013 -0.0069855221 -0.003774035 -0.011682969 -0.0054995623 -389.54013 0 1366100 -389.54013 -389.54013 -0.0010302433 1.7729581e-05 -0.0024157243 -0.00069273511 -389.54013 0 1366200 -389.54013 -389.54013 -1.0376525e-05 -4.3229364e-06 -1.5922784e-05 -1.0883856e-05 -389.54013 0 1366300 -389.54013 -389.54013 -1.6874181e-08 -9.8973503e-08 7.6924675e-09 4.0658494e-08 -389.54013 0 1366400 -389.54013 -389.54013 6.1538781e-10 -3.19679e-09 1.3425306e-09 3.7004228e-09 -389.54013 0 1366412 -389.54013 -389.54013 3.9967228e-09 4.0251928e-09 5.4435607e-09 2.5214149e-09 -389.54013 0 Loop time of 0.606236 on 1 procs for 864 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536292849 -389.540127531 -389.540127531 Force two-norm initial, final = 0.748526 9.52505e-12 Force max component initial, final = 0.704355 6.57409e-12 Final line search alpha, max atom move = 1 6.57409e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50084 | 0.50084 | 0.50084 | 0.0 | 82.62 Neigh | 0.033674 | 0.033674 | 0.033674 | 0.0 | 5.55 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 3.07 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05225 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366412 -389.59869 -389.59869 -152.59715 139.10951 -45.226782 -551.67419 -389.59869 0 1366500 -389.60181 -389.60181 -9.0330686 -39.24893 -2.8038057 14.95353 -389.60181 0 1366600 -389.60188 -389.60188 -3.1447179 3.3770339 -14.01446 1.2032724 -389.60188 0 1366700 -389.60188 -389.60188 -0.15335114 -1.3431868 1.0987127 -0.21557925 -389.60188 0 1366800 -389.60188 -389.60188 -0.001646138 -0.097177829 0.038348164 0.053891251 -389.60188 0 1366900 -389.60188 -389.60188 -0.00071340631 -0.00043239998 -0.00091083373 -0.00079698524 -389.60188 0 1366986 -389.60188 -389.60188 -8.380886e-07 -1.5912302e-06 -7.7572271e-07 -1.4731293e-07 -389.60188 0 Loop time of 0.42975 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598692276 -389.601880872 -389.601880872 Force two-norm initial, final = 0.714021 3.42283e-09 Force max component initial, final = 0.666215 1.92074e-09 Final line search alpha, max atom move = 1 1.92074e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33842 | 0.33842 | 0.33842 | 0.0 | 78.75 Neigh | 0.041519 | 0.041519 | 0.041519 | 0.0 | 9.66 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 3.22 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.12 Other | | 0.03537 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 126 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 : 1366986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366986 -389.65004 -389.65004 -97.678873 151.84458 -29.522465 -415.35874 -389.65004 0 1367000 -389.65135 -389.65135 142.55734 117.11694 131.90001 178.65507 -389.65135 0 1367100 -389.65175 -389.65175 -3.1182044 -3.7026849 -1.1676853 -4.484243 -389.65175 0 1367200 -389.65175 -389.65175 -0.014342022 -1.5996094 0.03737619 1.5192072 -389.65175 0 1367300 -389.65175 -389.65175 0.88125784 1.8077591 0.8518248 -0.015810351 -389.65175 0 1367400 -389.65175 -389.65175 0.037026423 -0.022255875 0.10005714 0.033278005 -389.65175 0 1367500 -389.65175 -389.65175 0.072216018 -0.029706332 0.13017222 0.11618217 -389.65175 0 1367563 -389.65175 -389.65175 -0.014939868 0.018116336 -0.02006075 -0.042875189 -389.65175 0 Loop time of 0.415526 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.650042664 -389.651748044 -389.651748044 Force two-norm initial, final = 0.552637 6.1957e-05 Force max component initial, final = 0.501435 5.17651e-05 Final line search alpha, max atom move = 1 5.17651e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34412 | 0.34412 | 0.34412 | 0.0 | 82.81 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 5.23 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 3.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03639 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1367563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367563 -389.67938 -389.67938 -38.941839 123.84562 -21.598157 -219.07298 -389.67938 0 1367600 -389.67974 -389.67974 -39.687602 -35.347407 -28.165655 -55.549745 -389.67974 0 1367700 -389.67977 -389.67977 -0.10202846 0.069214 -2.5431086 2.1678092 -389.67977 0 1367800 -389.67977 -389.67977 0.22805011 1.6016363 -0.48303579 -0.43445018 -389.67977 0 1367900 -389.67977 -389.67977 0.099787349 0.061916949 0.18973831 0.047706783 -389.67977 0 1368000 -389.67977 -389.67977 0.00024814683 0.001347346 0.0011181226 -0.0017210282 -389.67977 0 1368100 -389.67977 -389.67977 1.9674355e-05 5.9847756e-05 5.5486256e-05 -5.6310947e-05 -389.67977 0 1368200 -389.67977 -389.67977 1.1707463e-08 -4.1106377e-08 8.1399572e-08 -5.1708069e-09 -389.67977 0 1368228 -389.67977 -389.67977 3.8532798e-08 6.4053848e-08 5.6638325e-08 -5.0937789e-09 -389.67977 0 Loop time of 0.465881 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 = -389.679375395 -389.679766445 -389.679766445 Force two-norm initial, final = 0.311408 1.12386e-10 Force max component initial, final = 0.264418 7.72975e-11 Final line search alpha, max atom move = 1 7.72975e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39215 | 0.39215 | 0.39215 | 0.0 | 84.17 Neigh | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.52 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.11 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.12 Other | | 0.04219 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1368228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368228 -389.67835 -389.67835 13.48564 57.187158 -18.159498 1.4292593 -389.67835 0 1368300 -389.67839 -389.67839 0.094566728 0.14757426 -0.03511484 0.17124077 -389.67839 0 1368400 -389.67839 -389.67839 0.013988964 0.0096706187 0.017010798 0.015285475 -389.67839 0 1368425 -389.67839 -389.67839 -0.00029177881 0.0018992666 -0.0015708052 -0.0012037978 -389.67839 0 Loop time of 0.138403 on 1 procs for 197 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 = -389.678350196 -389.678392186 -389.678392186 Force two-norm initial, final = 0.0789042 3.35825e-06 Force max component initial, final = 0.0690183 2.29216e-06 Final line search alpha, max atom move = 1 2.29216e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11935 | 0.11935 | 0.11935 | 0.0 | 86.24 Neigh | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 1.14 Comm | 0.0040126 | 0.0040126 | 0.0040126 | 0.0 | 2.90 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.03 Modify | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.14 Other | | 0.01323 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1368425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368425 -389.64375 -389.64375 65.48137 -26.878826 -13.352407 236.67534 -389.64375 0 1368500 -389.64468 -389.64468 -11.169375 -4.0750248 -15.213875 -14.219224 -389.64468 0 1368600 -389.6447 -389.6447 -0.21953131 -0.097271985 -0.083012245 -0.4783097 -389.6447 0 1368700 -389.6447 -389.6447 -0.028276942 0.46590681 -0.33472498 -0.21601265 -389.6447 0 1368800 -389.6447 -389.6447 0.11122363 0.24713879 -0.22651115 0.31304324 -389.6447 0 1368900 -389.6447 -389.6447 0.0028215407 0.0033923541 0.0044063735 0.00066589449 -389.6447 0 1369000 -389.6447 -389.6447 0.00064137623 0.00029652021 -5.0850803e-05 0.0016784593 -389.6447 0 1369048 -389.6447 -389.6447 0.0024752935 0.0043720393 0.00078576993 0.0022680714 -389.6447 0 Loop time of 0.433396 on 1 procs for 623 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 = -389.643745648 -389.644695906 -389.644695906 Force two-norm initial, final = 0.315707 6.07029e-06 Force max component initial, final = 0.285645 5.27751e-06 Final line search alpha, max atom move = 1 5.27751e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36412 | 0.36412 | 0.36412 | 0.0 | 84.02 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.98 Comm | 0.013047 | 0.013047 | 0.013047 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.13 Other | | 0.03834 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1369048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369048 -389.57914 -389.57914 136.38477 -84.176273 3.372448 489.95815 -389.57914 0 1369100 -389.58201 -389.58201 -0.18231209 -7.2436746 6.1109929 0.58574538 -389.58201 0 1369200 -389.5821 -389.5821 0.011538651 0.1445754 -0.12834975 0.018390303 -389.5821 0 1369300 -389.5821 -389.5821 -0.18961148 -0.29930795 -0.20010371 -0.069422797 -389.5821 0 1369400 -389.5821 -389.5821 -0.044680787 -0.080062426 -0.15247244 0.098492507 -389.5821 0 1369500 -389.5821 -389.5821 -0.043025405 -0.057552024 -0.018135694 -0.053388496 -389.5821 0 1369600 -389.5821 -389.5821 -0.010107461 -0.0067845102 -0.010729205 -0.012808667 -389.5821 0 1369609 -389.5821 -389.5821 0.00044519509 -0.0029153527 0.0033350128 0.00091592511 -389.5821 0 Loop time of 0.398472 on 1 procs for 561 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 = -389.579135197 -389.582104312 -389.582104312 Force two-norm initial, final = 0.63941 6.98294e-06 Force max component initial, final = 0.5914 4.02629e-06 Final line search alpha, max atom move = 1 4.02629e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32573 | 0.32573 | 0.32573 | 0.0 | 81.75 Neigh | 0.025427 | 0.025427 | 0.025427 | 0.0 | 6.38 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.03422 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1369609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369609 -389.49498 -389.49498 221.02843 -91.873603 26.851387 728.10752 -389.49498 0 1369700 -389.50037 -389.50037 7.2300183 19.864459 10.437126 -8.6115302 -389.50037 0 1369800 -389.50046 -389.50046 2.7373655 1.6843063 4.5263209 2.0014693 -389.50046 0 1369900 -389.50046 -389.50046 -0.44752123 -0.38322896 -0.88504221 -0.074292529 -389.50046 0 1370000 -389.50046 -389.50046 0.035117495 0.029771072 0.028027589 0.047553826 -389.50046 0 1370100 -389.50046 -389.50046 -0.00021423331 -0.00019157533 -0.00018388292 -0.00026724167 -389.50046 0 1370200 -389.50046 -389.50046 -1.9859097e-07 -2.128893e-07 -1.4173851e-07 -2.4114511e-07 -389.50046 0 1370300 -389.50046 -389.50046 -2.1299648e-09 -8.1022519e-09 -2.2206718e-09 3.9330293e-09 -389.50046 0 Loop time of 0.505692 on 1 procs for 691 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 = -389.494979363 -389.500460984 -389.500460984 Force two-norm initial, final = 0.932668 1.14673e-11 Force max component initial, final = 0.879055 9.78689e-12 Final line search alpha, max atom move = 1 9.78689e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41312 | 0.41312 | 0.41312 | 0.0 | 81.69 Neigh | 0.032133 | 0.032133 | 0.032133 | 0.0 | 6.35 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.12 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.0439 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1370300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370300 -389.40532 -389.40532 286.38569 -66.342817 41.892575 883.60732 -389.40532 0 1370400 -389.41259 -389.41259 -21.303423 -3.0999054 -49.253371 -11.556991 -389.41259 0 1370500 -389.41264 -389.41264 -1.7933899 1.9158152 -2.0917679 -5.2042168 -389.41264 0 1370600 -389.41264 -389.41264 -0.38297607 1.0572274 -1.1691555 -1.0370001 -389.41264 0 1370700 -389.41264 -389.41264 0.12066713 0.12750067 0.14344602 0.091054696 -389.41264 0 1370800 -389.41264 -389.41264 -0.024716569 -0.0069965425 -0.039839967 -0.027313199 -389.41264 0 1370900 -389.41264 -389.41264 -0.00079266065 -0.00097038706 -0.00062210903 -0.00078548587 -389.41264 0 1371000 -389.41264 -389.41264 -7.2414604e-05 -8.8925723e-05 -8.9143048e-05 -3.9175042e-05 -389.41264 0 1371100 -389.41264 -389.41264 -5.1067311e-08 -6.4075755e-08 -6.2938477e-08 -2.6187703e-08 -389.41264 0 1371200 -389.41264 -389.41264 1.2196715e-08 -4.1165414e-09 1.4813898e-08 2.5892788e-08 -389.41264 0 1371284 -389.41264 -389.41264 1.6237154e-09 -5.0864088e-10 3.2742743e-09 2.1055128e-09 -389.41264 0 Loop time of 0.7711 on 1 procs for 984 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 = -389.405318713 -389.412639661 -389.412639661 Force two-norm initial, final = 1.11899 8.00881e-12 Force max component initial, final = 1.06719 3.95639e-12 Final line search alpha, max atom move = 1 3.95639e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63139 | 0.63139 | 0.63139 | 0.0 | 81.88 Neigh | 0.043219 | 0.043219 | 0.043219 | 0.0 | 5.60 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 3.15 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.12 Other | | 0.07107 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 114 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 : 1371284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371284 -389.32191 -389.32191 301.82956 -42.756988 39.40655 908.8391 -389.32191 0 1371300 -389.32786 -389.32786 -22.498532 -39.076188 -31.329512 2.9101034 -389.32786 0 1371400 -389.32936 -389.32936 0.50172296 -2.7474575 -0.61156286 4.8641893 -389.32936 0 1371500 -389.32937 -389.32937 -2.3332415 -3.33757 2.2983908 -5.9605453 -389.32937 0 1371600 -389.32938 -389.32938 0.16644637 0.084068678 0.42089757 -0.0056271328 -389.32938 0 1371700 -389.32938 -389.32938 -0.035209422 0.0065188378 -0.065067372 -0.047079732 -389.32938 0 1371800 -389.32938 -389.32938 -0.00188341 -0.0045516167 0.0010848997 -0.0021835129 -389.32938 0 1371900 -389.32938 -389.32938 -0.0010035174 -0.0029256177 -0.00028909718 0.00020416278 -389.32938 0 1372000 -389.32938 -389.32938 1.8421221e-05 9.6083461e-05 -5.8494924e-05 1.7675125e-05 -389.32938 0 1372100 -389.32938 -389.32938 6.1554312e-08 5.8997181e-08 1.3150458e-07 -5.8388233e-09 -389.32938 0 1372172 -389.32938 -389.32938 3.6798369e-09 -1.9475227e-09 -3.0330923e-09 1.6020126e-08 -389.32938 0 Loop time of 0.649565 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321908731 -389.329376218 -389.329376218 Force two-norm initial, final = 1.14583 2.01871e-11 Force max component initial, final = 1.09822 1.93578e-11 Final line search alpha, max atom move = 1 1.93578e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53738 | 0.53738 | 0.53738 | 0.0 | 82.73 Neigh | 0.031731 | 0.031731 | 0.031731 | 0.0 | 4.88 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 3.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.0593 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1372172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372172 -389.25029 -389.25029 271.65629 -41.544937 21.67934 834.83445 -389.25029 0 1372200 -389.25574 -389.25574 -57.555608 -71.149261 -31.134113 -70.383448 -389.25574 0 1372300 -389.25651 -389.25651 -2.614844 -0.73109302 -1.490614 -5.6228249 -389.25651 0 1372400 -389.25653 -389.25653 0.31292517 1.0532307 -8.4316868 8.3172316 -389.25653 0 1372500 -389.25653 -389.25653 -1.5329603 -4.154063 0.57968768 -1.0245056 -389.25653 0 1372600 -389.25653 -389.25653 -0.030001396 -0.054133952 0.011551414 -0.047421649 -389.25653 0 1372700 -389.25653 -389.25653 -0.0031184607 0.010289427 0.0071730316 -0.026817841 -389.25653 0 1372724 -389.25653 -389.25653 -0.00026159477 0.0016027173 -0.0021684939 -0.00021900772 -389.25653 0 Loop time of 0.436996 on 1 procs for 552 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 = -389.250293767 -389.256529489 -389.256529489 Force two-norm initial, final = 1.05149 1.05104e-05 Force max component initial, final = 1.00934 2.62304e-06 Final line search alpha, max atom move = 1 2.62304e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3481 | 0.3481 | 0.3481 | 0.0 | 79.66 Neigh | 0.03483 | 0.03483 | 0.03483 | 0.0 | 7.97 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 3.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.03914 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 102 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 : 1372724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372724 -389.191 -389.191 200.3257 -86.60111 -10.380301 697.95852 -389.191 0 1372800 -389.19526 -389.19526 5.0212824 -17.092051 26.898945 5.2569525 -389.19526 0 1372900 -389.19536 -389.19536 1.7637125 1.582928 6.4900537 -2.7818442 -389.19536 0 1373000 -389.19536 -389.19536 -1.7846248 0.87621934 -2.7363216 -3.4937722 -389.19536 0 1373100 -389.19536 -389.19536 -0.32948114 -1.7432927 2.6696989 -1.9148495 -389.19536 0 1373200 -389.19536 -389.19536 0.032339988 -0.018509075 0.058643851 0.056885189 -389.19536 0 1373300 -389.19536 -389.19536 0.00024193525 -0.0002412871 0.00039691987 0.00057017299 -389.19536 0 1373400 -389.19536 -389.19536 4.1866645e-05 3.8678e-06 4.4891747e-05 7.6840388e-05 -389.19536 0 1373500 -389.19536 -389.19536 7.9207627e-08 8.8524737e-08 1.8420598e-07 -3.5107836e-08 -389.19536 0 1373600 -389.19536 -389.19536 4.8193462e-09 1.4004104e-08 1.1177201e-08 -1.0723266e-08 -389.19536 0 1373630 -389.19536 -389.19536 1.9305673e-09 -4.9006965e-09 5.0197008e-10 1.0190429e-08 -389.19536 0 Loop time of 0.671134 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191004642 -389.195364525 -389.195364525 Force two-norm initial, final = 0.884832 1.65381e-11 Force max component initial, final = 0.844276 1.23262e-11 Final line search alpha, max atom move = 1 1.23262e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55369 | 0.55369 | 0.55369 | 0.0 | 82.50 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 5.20 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.13 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.12 Other | | 0.06058 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1373630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373630 -389.14179 -389.14179 125.48359 -128.83269 -39.67714 544.96059 -389.14179 0 1373700 -389.14447 -389.14447 3.4807449 2.7789508 3.4632384 4.2000453 -389.14447 0 1373800 -389.14452 -389.14452 -0.14846816 -0.36336661 -0.23083498 0.14879712 -389.14452 0 1373900 -389.14452 -389.14452 0.037629163 0.057397385 0.049977024 0.0055130813 -389.14452 0 1374000 -389.14452 -389.14452 -0.00041639517 0.001658734 6.320828e-05 -0.0029711278 -389.14452 0 1374100 -389.14452 -389.14452 4.7610607e-08 -3.4412295e-06 4.5579783e-06 -9.7391698e-07 -389.14452 0 1374200 -389.14452 -389.14452 -3.2200113e-09 -3.6964459e-08 2.8372747e-08 -1.0683221e-09 -389.14452 0 1374290 -389.14452 -389.14452 -1.6639911e-08 -6.2864189e-09 -1.5582703e-08 -2.805061e-08 -389.14452 0 Loop time of 0.483803 on 1 procs for 660 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 = -389.141791443 -389.144519944 -389.144519944 Force two-norm initial, final = 0.706607 4.06873e-11 Force max component initial, final = 0.659453 3.39416e-11 Final line search alpha, max atom move = 1 3.39416e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39323 | 0.39323 | 0.39323 | 0.0 | 81.28 Neigh | 0.030759 | 0.030759 | 0.030759 | 0.0 | 6.36 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.12 Other | | 0.04333 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1374290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374290 -389.1021 -389.1021 96.231207 -84.928393 -46.198958 419.82097 -389.1021 0 1374300 -389.10345 -389.10345 -16.385392 -19.313819 13.235656 -43.078012 -389.10345 0 1374400 -389.10379 -389.10379 9.077779 21.885269 -3.9484458 9.296514 -389.10379 0 1374500 -389.1038 -389.1038 -0.62142734 -2.4355605 -1.2236154 1.7948938 -389.1038 0 1374600 -389.10381 -389.10381 -0.2740322 0.20513854 -1.5206047 0.49336952 -389.10381 0 1374700 -389.10381 -389.10381 0.40223377 0.40532477 -0.26252408 1.0639006 -389.10381 0 1374800 -389.10381 -389.10381 0.040556778 -0.0077547865 0.072874071 0.05655105 -389.10381 0 1374900 -389.10381 -389.10381 0.011774232 0.037285699 0.0065998938 -0.0085628975 -389.10381 0 1375000 -389.10381 -389.10381 0.019961927 -0.012758357 0.051816051 0.020828086 -389.10381 0 1375003 -389.10381 -389.10381 -0.045837803 -0.039207082 -0.03816345 -0.060142878 -389.10381 0 Loop time of 0.547897 on 1 procs for 713 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102098483 -389.103805501 -389.103805501 Force two-norm initial, final = 0.544179 9.90743e-05 Force max component initial, final = 0.508154 7.27941e-05 Final line search alpha, max atom move = 1 7.27941e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44034 | 0.44034 | 0.44034 | 0.0 | 80.37 Neigh | 0.038947 | 0.038947 | 0.038947 | 0.0 | 7.11 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 3.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.12 Other | | 0.05008 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 110 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 : 1375003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375003 -389.07395 -389.07395 98.122112 17.499517 -39.034155 315.90097 -389.07395 0 1375100 -389.07498 -389.07498 -5.4427185 -8.9424313 -3.6882306 -3.6974936 -389.07498 0 1375200 -389.07499 -389.07499 -0.048123298 -0.74039233 -0.098346663 0.6943691 -389.07499 0 1375300 -389.07499 -389.07499 -0.87586361 -0.98812498 0.13569749 -1.7751633 -389.07499 0 1375400 -389.07499 -389.07499 0.24298551 0.16250307 0.1411163 0.42533716 -389.07499 0 1375408 -389.07499 -389.07499 0.01086287 0.0086574435 -0.001471269 0.025402437 -389.07499 0 Loop time of 0.294317 on 1 procs for 405 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 = -389.073948362 -389.07498793 -389.07498793 Force two-norm initial, final = 0.404835 7.71854e-05 Force max component initial, final = 0.382446 3.07536e-05 Final line search alpha, max atom move = 1 3.07536e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23913 | 0.23913 | 0.23913 | 0.0 | 81.25 Neigh | 0.019119 | 0.019119 | 0.019119 | 0.0 | 6.50 Comm | 0.0093858 | 0.0093858 | 0.0093858 | 0.0 | 3.19 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.12 Other | | 0.02626 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1375408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375408 -389.05841 -389.05841 91.24097 94.208145 -30.80924 210.324 -389.05841 0 1375500 -389.05892 -389.05892 0.3120519 -0.53080164 0.25396113 1.2129962 -389.05892 0 1375600 -389.05892 -389.05892 0.48678164 0.73760917 0.53294259 0.18979315 -389.05892 0 1375700 -389.05892 -389.05892 0.082926722 -0.10287469 0.21137034 0.14028452 -389.05892 0 1375800 -389.05892 -389.05892 0.0012084782 -0.00341173 -0.0033888314 0.010425996 -389.05892 0 1375898 -389.05892 -389.05892 2.0827824e-06 -2.8004869e-07 3.5661806e-06 2.9622152e-06 -389.05892 0 Loop time of 0.337848 on 1 procs for 490 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 = -389.058411561 -389.058920506 -389.058920506 Force two-norm initial, final = 0.294307 1.66429e-08 Force max component initial, final = 0.254676 4.31901e-09 Final line search alpha, max atom move = 1 4.31901e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28541 | 0.28541 | 0.28541 | 0.0 | 84.48 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 3.19 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 3.05 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.13 Other | | 0.03084 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1375898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375898 -389.0529 -389.0529 45.022157 71.257786 -25.173583 88.982267 -389.0529 0 1375900 -389.0529 -389.0529 1.45126 -3.058004 23.573141 -16.161357 -389.0529 0 1376000 -389.05301 -389.05301 -0.16961939 0.55958504 -1.2605951 0.19215189 -389.05301 0 1376100 -389.05301 -389.05301 -0.098694781 -0.19534303 0.030283336 -0.13102465 -389.05301 0 1376200 -389.05301 -389.05301 -0.023230785 -0.027433901 0.00049575374 -0.042754209 -389.05301 0 1376300 -389.05301 -389.05301 -0.00015087402 -0.0032129917 -0.0023771193 0.0051374889 -389.05301 0 1376400 -389.05301 -389.05301 1.1114787e-06 7.9381444e-06 -5.3757043e-06 7.7199611e-07 -389.05301 0 1376500 -389.05301 -389.05301 -4.2943418e-08 1.7639995e-07 -3.1703491e-07 1.1804699e-08 -389.05301 0 1376537 -389.05301 -389.05301 -8.1302976e-09 3.6553525e-08 -5.6660188e-08 -4.2842301e-09 -389.05301 0 Loop time of 0.447464 on 1 procs for 639 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052896297 -389.053010225 -389.053010225 Force two-norm initial, final = 0.147318 8.2611e-11 Force max component initial, final = 0.107763 6.86256e-11 Final line search alpha, max atom move = 1 6.86256e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 85.84 Neigh | 0.0072215 | 0.0072215 | 0.0072215 | 0.0 | 1.61 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 3.01 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.13 Other | | 0.04198 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376537 -389.05379 -389.05379 -15.741169 0.51792117 -17.094878 -30.646548 -389.05379 0 1376600 -389.0538 -389.0538 -0.19612816 -0.7990783 1.1072876 -0.89659376 -389.0538 0 1376700 -389.0538 -389.0538 -0.43518411 -0.17005455 -1.6357257 0.50022791 -389.0538 0 1376800 -389.0538 -389.0538 0.33724508 0.4971919 0.39817189 0.11637146 -389.0538 0 1376900 -389.0538 -389.0538 -0.33133969 -0.42267762 -0.4039639 -0.16737756 -389.0538 0 1377000 -389.0538 -389.0538 -0.0048565884 0.0016941681 -0.0066315316 -0.0096324017 -389.0538 0 1377100 -389.0538 -389.0538 -4.6926734e-05 -9.3238906e-05 1.7094875e-05 -6.4636172e-05 -389.0538 0 1377200 -389.0538 -389.0538 -8.3319792e-07 -9.8528971e-07 -9.9154051e-07 -5.2276355e-07 -389.0538 0 1377281 -389.0538 -389.0538 1.5650124e-07 1.8124039e-07 1.0499068e-07 1.8327265e-07 -389.0538 0 Loop time of 0.500991 on 1 procs for 744 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05379327 -389.053797701 -389.053797701 Force two-norm initial, final = 0.042798 3.37624e-10 Force max component initial, final = 0.0371175 2.21969e-10 Final line search alpha, max atom move = 1 2.21969e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43259 | 0.43259 | 0.43259 | 0.0 | 86.35 Neigh | 0.00526 | 0.00526 | 0.00526 | 0.0 | 1.05 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 2.98 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.13 Other | | 0.04747 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1377281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377281 -389.06158 -389.06158 -72.152492 -63.640734 -8.1792642 -144.63748 -389.06158 0 1377300 -389.06176 -389.06176 -53.684873 -47.151344 -42.972139 -70.931136 -389.06176 0 1377400 -389.06179 -389.06179 0.099332688 2.3799387 -0.14962993 -1.9323107 -389.06179 0 1377500 -389.06179 -389.06179 -0.00028397728 0.070520627 -0.083430639 0.01205808 -389.06179 0 1377600 -389.06179 -389.06179 -0.0003822858 0.00058270342 -0.0017197692 -9.7916031e-06 -389.06179 0 1377700 -389.06179 -389.06179 9.0558666e-08 2.9107545e-06 1.7699898e-06 -4.4090683e-06 -389.06179 0 1377800 -389.06179 -389.06179 -5.9639888e-09 -3.4827921e-08 2.1249287e-08 -4.3133327e-09 -389.06179 0 1377871 -389.06179 -389.06179 7.4652172e-09 -1.6884842e-09 1.2233267e-08 1.1850869e-08 -389.06179 0 Loop time of 0.437895 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 = -389.061581449 -389.061788183 -389.061788183 Force two-norm initial, final = 0.19779 2.48485e-11 Force max component initial, final = 0.175173 1.4814e-11 Final line search alpha, max atom move = 1 1.4814e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36906 | 0.36906 | 0.36906 | 0.0 | 84.28 Neigh | 0.015596 | 0.015596 | 0.015596 | 0.0 | 3.56 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 2.99 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.12 Other | | 0.03949 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1377871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377871 -389.08036 -389.08036 -107.23177 -73.619831 0.41261612 -248.48809 -389.08036 0 1377900 -389.08097 -389.08097 -4.9290601 17.809294 -13.149651 -19.446824 -389.08097 0 1378000 -389.08103 -389.08103 1.7946069 -0.33270825 0.32050245 5.3960264 -389.08103 0 1378100 -389.08103 -389.08103 -0.017483148 -0.15853155 0.088111541 0.01797056 -389.08103 0 1378200 -389.08103 -389.08103 -0.0056914914 -0.0084561275 -0.0023632954 -0.0062550512 -389.08103 0 1378300 -389.08103 -389.08103 7.1771279e-07 -6.496237e-06 -6.5953567e-06 1.5244732e-05 -389.08103 0 1378304 -389.08103 -389.08103 2.6245996e-08 4.7495381e-07 -5.2175304e-07 1.2553722e-07 -389.08103 0 Loop time of 0.313882 on 1 procs for 433 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 = -389.080356421 -389.081029 -389.081029 Force two-norm initial, final = 0.326344 5.96414e-09 Force max component initial, final = 0.300913 1.43068e-09 Final line search alpha, max atom move = 1 1.43068e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25184 | 0.25184 | 0.25184 | 0.0 | 80.23 Neigh | 0.023802 | 0.023802 | 0.023802 | 0.0 | 7.58 Comm | 0.010273 | 0.010273 | 0.010273 | 0.0 | 3.27 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.12 Other | | 0.02751 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1378304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378304 -389.11265 -389.11265 -94.765938 13.086335 13.804521 -311.18867 -389.11265 0 1378400 -389.11378 -389.11378 -5.7463759 -16.765068 0.90234859 -1.3764085 -389.11378 0 1378500 -389.11379 -389.11379 0.049037114 0.054401498 0.080775339 0.011934506 -389.11379 0 1378600 -389.11379 -389.11379 -0.13214351 -0.10673467 -0.17829323 -0.11140264 -389.11379 0 1378700 -389.11379 -389.11379 0.1738525 0.18689276 0.063628814 0.27103591 -389.11379 0 1378800 -389.11379 -389.11379 0.001748907 0.00077230022 0.0025320748 0.0019423461 -389.11379 0 1378900 -389.11379 -389.11379 1.7910188e-05 2.5595175e-05 1.3062168e-05 1.5073221e-05 -389.11379 0 1378920 -389.11379 -389.11379 2.1482486e-06 6.1504349e-06 4.4706528e-07 -1.5275455e-07 -389.11379 0 Loop time of 0.457378 on 1 procs for 616 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112648589 -389.113793489 -389.113793489 Force two-norm initial, final = 0.396073 1.02857e-08 Force max component initial, final = 0.376766 7.445e-09 Final line search alpha, max atom move = 1 7.445e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37318 | 0.37318 | 0.37318 | 0.0 | 81.59 Neigh | 0.026519 | 0.026519 | 0.026519 | 0.0 | 5.80 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.26 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.13 Other | | 0.04208 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1378920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378920 -389.15668 -389.15668 -62.930241 124.88834 27.740129 -341.41919 -389.15668 0 1379000 -389.1582 -389.1582 9.9489796 14.185427 3.4375362 12.223975 -389.1582 0 1379100 -389.15823 -389.15823 0.33531695 -0.18448075 0.7504213 0.44001031 -389.15823 0 1379200 -389.15823 -389.15823 -0.28361649 -0.80072192 -0.28304512 0.23291758 -389.15823 0 1379300 -389.15823 -389.15823 0.015334257 0.059866817 0.028257411 -0.042121456 -389.15823 0 1379400 -389.15823 -389.15823 -0.017013375 -0.019436259 0.0035608314 -0.035164696 -389.15823 0 1379466 -389.15823 -389.15823 0.0012858637 0.002553839 0.00095933028 0.00034442168 -389.15823 0 Loop time of 0.404781 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156679536 -389.158234847 -389.158234847 Force two-norm initial, final = 0.464348 3.73648e-06 Force max component initial, final = 0.41328 3.0906e-06 Final line search alpha, max atom move = 1 3.0906e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33025 | 0.33025 | 0.33025 | 0.0 | 81.59 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 5.78 Comm | 0.013195 | 0.013195 | 0.013195 | 0.0 | 3.26 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.03735 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1379466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379466 -389.20931 -389.20931 -60.813057 172.12786 28.356594 -382.92362 -389.20931 0 1379500 -389.21124 -389.21124 -6.828084 2.6384421 -3.295056 -19.827638 -389.21124 0 1379600 -389.21142 -389.21142 1.2893852 -5.0563737 -9.0781405 18.00267 -389.21142 0 1379700 -389.21144 -389.21144 1.1955332 0.64299576 0.54519833 2.3984054 -389.21144 0 1379800 -389.21144 -389.21144 0.34465401 0.62531856 0.20432438 0.2043191 -389.21144 0 1379900 -389.21144 -389.21144 0.012437155 0.014745222 0.011598472 0.010967769 -389.21144 0 1380000 -389.21144 -389.21144 8.4932229e-05 0.00026269138 4.1473948e-05 -4.9368642e-05 -389.21144 0 1380100 -389.21144 -389.21144 -2.2369596e-06 -2.5913177e-05 3.7309292e-05 -1.8106994e-05 -389.21144 0 1380200 -389.21144 -389.21144 7.9507245e-08 1.3810005e-07 5.3579511e-08 4.6842174e-08 -389.21144 0 1380231 -389.21144 -389.21144 6.5073729e-08 5.3922466e-08 7.2052506e-08 6.9246216e-08 -389.21144 0 Loop time of 0.594455 on 1 procs for 765 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20930785 -389.211440385 -389.211440385 Force two-norm initial, final = 0.537233 1.43086e-10 Force max component initial, final = 0.463434 8.7186e-11 Final line search alpha, max atom move = 1 8.7186e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47962 | 0.47962 | 0.47962 | 0.0 | 80.68 Neigh | 0.04031 | 0.04031 | 0.04031 | 0.0 | 6.78 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 3.22 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.05444 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 114 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 : 1380231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380231 -389.26936 -389.26936 -117.86952 120.74243 5.3883399 -479.73933 -389.26936 0 1380300 -389.27249 -389.27249 14.432237 -9.4440705 2.1445865 50.596195 -389.27249 0 1380400 -389.27258 -389.27258 3.0943576 9.3511005 -4.3750947 4.307067 -389.27258 0 1380500 -389.27258 -389.27258 0.1751917 0.16775304 -0.13577368 0.49359574 -389.27258 0 1380600 -389.27258 -389.27258 -0.46583285 -0.3133845 -0.72589928 -0.35821476 -389.27258 0 1380700 -389.27258 -389.27258 -0.008590607 0.0055639235 -0.058423151 0.027087406 -389.27258 0 1380800 -389.27258 -389.27258 -0.013117468 -0.026723719 0.010002812 -0.022631496 -389.27258 0 1380900 -389.27258 -389.27258 -0.0001339864 -1.7333962e-05 0.00019179235 -0.00057641758 -389.27258 0 1381000 -389.27258 -389.27258 -2.2769549e-07 4.1658744e-06 4.326408e-06 -9.1753689e-06 -389.27258 0 1381100 -389.27258 -389.27258 8.3976265e-09 9.8223337e-09 1.2144877e-08 3.2256687e-09 -389.27258 0 1381160 -389.27258 -389.27258 -4.0007767e-08 -1.8201055e-08 -1.205576e-07 1.873535e-08 -389.27258 0 Loop time of 0.696011 on 1 procs for 929 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 = -389.269364096 -389.272580235 -389.272580235 Force two-norm initial, final = 0.632896 1.49723e-10 Force max component initial, final = 0.58049 1.45837e-10 Final line search alpha, max atom move = 1 1.45837e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56425 | 0.56425 | 0.56425 | 0.0 | 81.07 Neigh | 0.045206 | 0.045206 | 0.045206 | 0.0 | 6.50 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.24 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.06301 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381160 -389.33789 -389.33789 -206.2373 42.046914 -25.247961 -635.51085 -389.33789 0 1381200 -389.34247 -389.34247 3.0573181 101.7904 -86.541453 -6.0769908 -389.34247 0 1381300 -389.34283 -389.34283 -5.7047571 -4.1294557 -6.964194 -6.0206215 -389.34283 0 1381400 -389.34284 -389.34284 1.278352 2.4343876 1.6241337 -0.22346516 -389.34284 0 1381500 -389.34284 -389.34284 0.023455804 0.70707969 0.077227733 -0.71394002 -389.34284 0 1381600 -389.34284 -389.34284 -0.010887636 -0.045827073 -0.089563008 0.10272717 -389.34284 0 1381700 -389.34284 -389.34284 0.030561579 -0.004878939 0.054095431 0.042468246 -389.34284 0 1381800 -389.34284 -389.34284 -0.088951246 -0.045787308 -0.080598432 -0.140468 -389.34284 0 1381900 -389.34284 -389.34284 0.00025184974 0.00053182989 -0.0032012029 0.0034249222 -389.34284 0 1382000 -389.34284 -389.34284 -8.6670927e-07 6.4155839e-06 -6.6347035e-06 -2.3810083e-06 -389.34284 0 1382100 -389.34284 -389.34284 -3.5490159e-09 -1.8024571e-09 -4.8342628e-09 -4.010328e-09 -389.34284 0 1382111 -389.34284 -389.34284 -3.4022877e-10 2.7408182e-09 -2.4483387e-09 -1.3131658e-09 -389.34284 0 Loop time of 0.759289 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337890218 -389.342840495 -389.342840495 Force two-norm initial, final = 0.808032 8.04689e-12 Force max component initial, final = 0.768751 3.31387e-12 Final line search alpha, max atom move = 1 3.31387e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6129 | 0.6129 | 0.6129 | 0.0 | 80.72 Neigh | 0.050748 | 0.050748 | 0.050748 | 0.0 | 6.68 Comm | 0.02479 | 0.02479 | 0.02479 | 0.0 | 3.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.12 Other | | 0.06973 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 144 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 : 1382111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382111 -389.41592 -389.41592 -284.30749 -1.8028653 -45.252401 -805.86721 -389.41592 0 1382200 -389.42265 -389.42265 -3.0503367 4.1384679 -15.538399 2.2489209 -389.42265 0 1382300 -389.42288 -389.42288 -0.33664395 0.040503578 0.37733372 -1.4277691 -389.42288 0 1382400 -389.42288 -389.42288 -0.46495822 -0.023035536 -2.2079705 0.83613137 -389.42288 0 1382500 -389.42288 -389.42288 -0.14189647 -0.087745874 -0.014394453 -0.32354907 -389.42288 0 1382600 -389.42288 -389.42288 -0.009800347 -0.013614618 -0.018057359 0.0022709354 -389.42288 0 1382663 -389.42288 -389.42288 0.10919917 0.036111872 0.12493016 0.1665555 -389.42288 0 Loop time of 0.454454 on 1 procs for 552 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415923243 -389.422877207 -389.422877207 Force two-norm initial, final = 1.01293 0.000257814 Force max component initial, final = 0.974399 0.000201392 Final line search alpha, max atom move = 1 0.000201392 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35732 | 0.35732 | 0.35732 | 0.0 | 78.63 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 8.62 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 3.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04184 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1382663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382663 -389.50179 -389.50179 -314.2334 -4.8226681 -46.473926 -891.40361 -389.50179 0 1382700 -389.50887 -389.50887 -39.538273 -53.806343 -25.589001 -39.219475 -389.50887 0 1382800 -389.50947 -389.50947 -0.23393908 5.3507403 -3.5656633 -2.4868943 -389.50947 0 1382900 -389.50948 -389.50948 0.21251252 -0.18844966 0.093431351 0.73255587 -389.50948 0 1383000 -389.50948 -389.50948 -0.36501176 0.043664246 -0.55666101 -0.58203851 -389.50948 0 1383100 -389.50948 -389.50948 -0.0051534444 0.0017607217 -0.038383282 0.021162227 -389.50948 0 1383200 -389.50948 -389.50948 -0.15905355 -0.088536312 -0.17245608 -0.21616825 -389.50948 0 1383300 -389.50948 -389.50948 -0.022995115 -0.058854236 -0.04844942 0.038318311 -389.50948 0 1383400 -389.50948 -389.50948 -0.0052099429 0.010939903 0.0091306423 -0.035700374 -389.50948 0 1383500 -389.50948 -389.50948 -6.1589444e-06 -3.2226196e-05 3.253287e-05 -1.8783507e-05 -389.50948 0 1383519 -389.50948 -389.50948 4.5820012e-05 5.5840631e-05 2.1862292e-05 5.9757114e-05 -389.50948 0 Loop time of 0.661396 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501792649 -389.509478303 -389.509478303 Force two-norm initial, final = 1.11533 1.03049e-07 Force max component initial, final = 1.07721 7.22176e-08 Final line search alpha, max atom move = 1 7.22176e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54931 | 0.54931 | 0.54931 | 0.0 | 83.05 Neigh | 0.026985 | 0.026985 | 0.026985 | 0.0 | 4.08 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.12 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.13 Other | | 0.06341 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1383519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383519 -389.58654 -389.58654 -273.69649 16.460863 -21.880753 -815.66957 -389.58654 0 1383600 -389.59231 -389.59231 44.970409 51.682263 47.400849 35.828116 -389.59231 0 1383700 -389.59263 -389.59263 2.8183074 -15.560964 -12.728064 36.74395 -389.59263 0 1383800 -389.59266 -389.59266 0.50506815 1.9400626 -1.2162207 0.79136253 -389.59266 0 1383900 -389.59266 -389.59266 -2.3125868 -0.81604392 -3.9502591 -2.1714574 -389.59266 0 1384000 -389.59266 -389.59266 -0.002292014 0.013673923 -0.0092953882 -0.011254577 -389.59266 0 1384100 -389.59266 -389.59266 -2.2510231e-05 -0.00027429113 6.6751774e-05 0.00014000866 -389.59266 0 1384198 -389.59266 -389.59266 -1.202464e-05 -1.4572322e-05 -1.3389569e-05 -8.1120284e-06 -389.59266 0 Loop time of 0.592681 on 1 procs for 679 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 = -389.586544668 -389.592658125 -389.592658125 Force two-norm initial, final = 1.02049 2.58549e-08 Force max component initial, final = 0.985129 1.75902e-08 Final line search alpha, max atom move = 1 1.75902e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42795 | 0.42795 | 0.42795 | 0.0 | 72.21 Neigh | 0.092616 | 0.092616 | 0.092616 | 0.0 | 15.63 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.63 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.11 Other | | 0.04974 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 254 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384198 -389.65532 -389.65532 -201.58859 12.883403 11.786514 -629.4357 -389.65532 0 1384200 -389.65549 -389.65549 -94.836804 -146.81273 -148.31255 10.61487 -389.65549 0 1384300 -389.65886 -389.65886 -3.8426579 -4.7097927 -2.682507 -4.135674 -389.65886 0 1384400 -389.65888 -389.65888 0.46810492 1.8835344 -1.0941308 0.61491112 -389.65888 0 1384500 -389.65888 -389.65888 0.3739756 0.6415345 -0.005992192 0.4863845 -389.65888 0 1384600 -389.65888 -389.65888 -0.0081001362 0.11589118 -0.0069942535 -0.13319734 -389.65888 0 1384700 -389.65888 -389.65888 -0.10332937 -0.052065703 -0.070673518 -0.18724889 -389.65888 0 1384800 -389.65888 -389.65888 -0.068999637 -0.078795622 -0.1189503 -0.0092529914 -389.65888 0 1384900 -389.65888 -389.65888 -0.0052921794 -6.3231625e-05 -0.013925038 -0.0018882691 -389.65888 0 1384963 -389.65888 -389.65888 0.00038856585 -0.0017898648 0.0030586538 -0.00010309147 -389.65888 0 Loop time of 0.541623 on 1 procs for 765 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 = -389.655315606 -389.65887761 -389.65887761 Force two-norm initial, final = 0.788932 4.31275e-06 Force max component initial, final = 0.759866 3.69135e-06 Final line search alpha, max atom move = 1 3.69135e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44605 | 0.44605 | 0.44605 | 0.0 | 82.35 Neigh | 0.026813 | 0.026813 | 0.026813 | 0.0 | 4.95 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.22 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.13 Other | | 0.05048 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1384963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384963 -389.69552 -389.69552 -138.51054 -44.164054 30.999216 -402.36678 -389.69552 0 1385000 -389.69674 -389.69674 1.3198714 15.69325 3.1917783 -14.925414 -389.69674 0 1385100 -389.69686 -389.69686 -1.4053025 -1.4823746 -1.578376 -1.1551569 -389.69686 0 1385200 -389.69687 -389.69687 -0.069762868 -0.17965818 0.022735928 -0.052366348 -389.69687 0 1385232 -389.69687 -389.69687 0.1062093 0.15370027 0.087518687 0.077408951 -389.69687 0 Loop time of 0.234434 on 1 procs for 269 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 = -389.695516194 -389.69686629 -389.69686629 Force two-norm initial, final = 0.507345 0.000250903 Force max component initial, final = 0.4856 0.000185455 Final line search alpha, max atom move = 1 0.000185455 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16992 | 0.16992 | 0.16992 | 0.0 | 72.48 Neigh | 0.035749 | 0.035749 | 0.035749 | 0.0 | 15.25 Comm | 0.0086553 | 0.0086553 | 0.0086553 | 0.0 | 3.69 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.11 Other | | 0.01979 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1385232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385232 -389.70096 -389.70096 -87.936615 -134.84817 32.660194 -161.62187 -389.70096 0 1385300 -389.70111 -389.70111 -1.4615787 -0.2221524 -1.6935581 -2.4690257 -389.70111 0 1385400 -389.70111 -389.70111 0.72880371 0.0095984335 1.294233 0.8825797 -389.70111 0 1385500 -389.70111 -389.70111 0.11909093 0.070658653 -0.479775 0.76638915 -389.70111 0 1385600 -389.70111 -389.70111 -0.19565323 -0.20391821 -0.21999415 -0.16304732 -389.70111 0 1385700 -389.70111 -389.70111 0.00013327412 -0.0011176769 0.00024570588 0.0012717934 -389.70111 0 1385800 -389.70111 -389.70111 1.2947382e-05 -0.00010452079 6.0146311e-05 8.3216619e-05 -389.70111 0 1385900 -389.70111 -389.70111 3.121864e-08 -2.9993551e-07 1.0461379e-07 2.8897764e-07 -389.70111 0 1386000 -389.70111 -389.70111 -1.3764712e-09 2.0586565e-09 -2.9186182e-09 -3.269452e-09 -389.70111 0 1386072 -389.70111 -389.70111 -1.3454628e-08 -1.2718845e-08 -1.1507146e-08 -1.6137892e-08 -389.70111 0 Loop time of 0.620341 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 = -389.700964754 -389.701111082 -389.701111082 Force two-norm initial, final = 0.259627 2.88446e-11 Force max component initial, final = 0.195018 1.9472e-11 Final line search alpha, max atom move = 1 1.9472e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52357 | 0.52357 | 0.52357 | 0.0 | 84.40 Neigh | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.67 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 3.10 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.13 Other | | 0.06002 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1386072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386072 -389.67232 -389.67232 -25.926412 -209.35837 35.40231 96.176827 -389.67232 0 1386100 -389.67255 -389.67255 -2.4404624 0.55369178 -24.505245 16.630166 -389.67255 0 1386200 -389.67256 -389.67256 0.14555737 1.3016268 -0.41856708 -0.44638764 -389.67256 0 1386300 -389.67256 -389.67256 0.25219951 0.12295902 -0.092757848 0.72639735 -389.67256 0 1386400 -389.67256 -389.67256 0.029019468 0.10101011 -0.033233353 0.019281647 -389.67256 0 1386500 -389.67256 -389.67256 -0.0025191103 -0.0028327586 -0.0023791077 -0.0023454647 -389.67256 0 1386600 -389.67256 -389.67256 -4.3511059e-05 -1.2412777e-05 -2.2847879e-05 -9.5272522e-05 -389.67256 0 1386613 -389.67256 -389.67256 9.2357288e-05 7.4954097e-05 0.00012299244 7.9125327e-05 -389.67256 0 Loop time of 0.395953 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.672317455 -389.672556997 -389.672556997 Force two-norm initial, final = 0.288899 2.04761e-07 Force max component initial, final = 0.252592 1.48381e-07 Final line search alpha, max atom move = 1 1.48381e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 84.88 Neigh | 0.0091586 | 0.0091586 | 0.0091586 | 0.0 | 2.31 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 3.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.03804 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386613 -389.61627 -389.61627 57.076063 -236.84116 47.246631 360.82272 -389.61627 0 1386700 -389.61777 -389.61777 2.0380931 -24.201639 -4.6800882 34.996006 -389.61777 0 1386800 -389.61779 -389.61779 -0.30387161 -0.96895166 1.2898254 -1.2324886 -389.61779 0 1386900 -389.61779 -389.61779 -0.66272353 -0.14144094 -0.69421626 -1.1525134 -389.61779 0 1387000 -389.61779 -389.61779 0.068567448 0.10676809 0.023448359 0.075485892 -389.61779 0 1387100 -389.61779 -389.61779 2.0879024e-05 2.9321917e-05 -9.4491082e-05 0.00012780624 -389.61779 0 1387200 -389.61779 -389.61779 4.7710019e-07 1.010847e-05 -1.1714467e-05 3.0372975e-06 -389.61779 0 1387235 -389.61779 -389.61779 -1.4503867e-05 -1.6868436e-05 -1.4782264e-05 -1.1860901e-05 -389.61779 0 Loop time of 0.457826 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 = -389.61626938 -389.617788384 -389.617788384 Force two-norm initial, final = 0.547092 3.06836e-08 Force max component initial, final = 0.435331 2.03577e-08 Final line search alpha, max atom move = 1 2.03577e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38031 | 0.38031 | 0.38031 | 0.0 | 83.07 Neigh | 0.01895 | 0.01895 | 0.01895 | 0.0 | 4.14 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 3.15 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.13 Other | | 0.04346 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1387235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387235 -389.54396 -389.54396 148.51847 -211.38346 65.579567 591.3593 -389.54396 0 1387300 -389.54721 -389.54721 27.056232 55.003316 -8.4120391 34.577419 -389.54721 0 1387400 -389.54728 -389.54728 2.0489706 1.1065781 2.0435443 2.9967894 -389.54728 0 1387500 -389.54728 -389.54728 -1.1854 -1.7232361 -0.40028233 -1.4326816 -389.54728 0 1387600 -389.54728 -389.54728 -1.0937698 -1.2336348 1.8764528 -3.9241275 -389.54728 0 1387700 -389.54728 -389.54728 -0.016727197 0.079303497 -0.039062621 -0.090422467 -389.54728 0 1387792 -389.54728 -389.54728 -0.008008503 0.02957069 -0.05078211 -0.0028140887 -389.54728 0 Loop time of 0.453593 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 = -389.543956168 -389.547278022 -389.547278022 Force two-norm initial, final = 0.794598 7.16821e-05 Force max component initial, final = 0.713558 6.12873e-05 Final line search alpha, max atom move = 1 6.12873e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37227 | 0.37227 | 0.37227 | 0.0 | 82.07 Neigh | 0.022929 | 0.022929 | 0.022929 | 0.0 | 5.06 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 3.16 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04344 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 61 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 : 1387792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387792 -389.59386 -389.59386 -229.14935 -66.701613 -62.262271 -558.48416 -389.59386 0 1387800 -389.59557 -389.59557 3.3823809 83.890789 80.481196 -154.22484 -389.59557 0 1387900 -389.59651 -389.59651 -1.2900068 -2.1107155 -2.4199853 0.6606805 -389.59651 0 1388000 -389.59652 -389.59652 0.68962228 2.3909929 -0.85752374 0.53539766 -389.59652 0 1388100 -389.59652 -389.59652 0.021599932 -0.00058327284 0.038212159 0.027170909 -389.59652 0 1388200 -389.59652 -389.59652 -0.0035672455 0.028663393 -0.041275635 0.0019105059 -389.59652 0 1388300 -389.59652 -389.59652 -0.00012360758 -0.0001285073 -9.6622068e-05 -0.00014569339 -389.59652 0 1388335 -389.59652 -389.59652 4.6370974e-06 8.299248e-05 -8.8382354e-05 1.9301165e-05 -389.59652 0 Loop time of 0.406683 on 1 procs for 543 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 = -389.593864585 -389.596519326 -389.596519326 Force two-norm initial, final = 0.706794 1.4953e-07 Force max component initial, final = 0.674064 1.06639e-07 Final line search alpha, max atom move = 1 1.06639e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32875 | 0.32875 | 0.32875 | 0.0 | 80.84 Neigh | 0.027334 | 0.027334 | 0.027334 | 0.0 | 6.72 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 3.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.03667 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1388335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388335 -389.52181 -389.52181 200.88624 -173.0364 103.89116 671.80396 -389.52181 0 1388400 -389.52559 -389.52559 46.503125 8.3185467 75.338248 55.852579 -389.52559 0 1388500 -389.52574 -389.52574 1.7825169 0.68007663 4.2594145 0.40805964 -389.52574 0 1388600 -389.52574 -389.52574 -0.65953491 -1.9847932 -0.15639138 0.16257984 -389.52574 0 1388700 -389.52574 -389.52574 -1.0370934 -1.8520371 -0.095463728 -1.1637792 -389.52574 0 1388800 -389.52574 -389.52574 0.0035276397 -0.0079085201 0.0078348512 0.010656588 -389.52574 0 1388900 -389.52574 -389.52574 0.0040186283 -0.0052647265 -0.014518378 0.031838989 -389.52574 0 1389000 -389.52574 -389.52574 -6.5563957e-05 0.00023569677 -0.00039141461 -4.0974027e-05 -389.52574 0 1389100 -389.52574 -389.52574 -1.0920763e-07 2.2646983e-06 -6.4305287e-07 -1.9492683e-06 -389.52574 0 1389200 -389.52574 -389.52574 9.5837728e-08 -2.2204328e-08 2.2937504e-07 8.0342475e-08 -389.52574 0 1389295 -389.52574 -389.52574 -6.5401913e-09 3.5529448e-09 -1.5687833e-08 -7.4856857e-09 -389.52574 0 Loop time of 0.735205 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 = -389.521809623 -389.525739702 -389.525739702 Force two-norm initial, final = 0.880262 2.42138e-11 Force max component initial, final = 0.81056 1.89329e-11 Final line search alpha, max atom move = 1 1.89329e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61551 | 0.61551 | 0.61551 | 0.0 | 83.72 Neigh | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.40 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 3.13 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.13 Other | | 0.07057 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1389295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389295 -389.45248 -389.45248 252.04368 -94.689267 111.49518 739.32512 -389.45248 0 1389300 -389.45524 -389.45524 -369.53951 -404.05341 -275.78665 -428.77846 -389.45524 0 1389400 -389.457 -389.457 -51.123963 -34.384107 -34.199151 -84.788631 -389.457 0 1389500 -389.45703 -389.45703 2.0552949 3.2241243 0.64656938 2.2951911 -389.45703 0 1389600 -389.45703 -389.45703 -0.087407743 -1.1452462 1.2140129 -0.33098997 -389.45703 0 1389700 -389.45703 -389.45703 0.14465443 -1.3332254 -0.40484633 2.172035 -389.45703 0 1389800 -389.45703 -389.45703 -0.0077062783 -0.009235574 -0.0094443165 -0.0044389444 -389.45703 0 1389900 -389.45703 -389.45703 -0.00045795016 0.0011318446 -0.0017092524 -0.00079644262 -389.45703 0 1389942 -389.45703 -389.45703 -0.00050367055 -0.00063099154 -0.00046822366 -0.00041179644 -389.45703 0 Loop time of 0.489789 on 1 procs for 647 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 = -389.452484073 -389.457030853 -389.457030853 Force two-norm initial, final = 0.944543 1.07359e-06 Force max component initial, final = 0.89232 7.61933e-07 Final line search alpha, max atom move = 1 7.61933e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40005 | 0.40005 | 0.40005 | 0.0 | 81.68 Neigh | 0.028311 | 0.028311 | 0.028311 | 0.0 | 5.78 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.19 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.13 Other | | 0.04508 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1389942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389942 -389.39359 -389.39359 270.23934 -19.870157 108.22526 722.36292 -389.39359 0 1390000 -389.39774 -389.39774 6.7262944 14.979279 1.1110043 4.0886004 -389.39774 0 1390100 -389.39787 -389.39787 -0.48953983 -1.4678152 1.0664853 -1.0672896 -389.39787 0 1390200 -389.39788 -389.39788 -0.088764651 1.6055988 -0.88185091 -0.99004185 -389.39788 0 1390300 -389.39788 -389.39788 -0.11972891 -0.1480947 -0.046734162 -0.16435787 -389.39788 0 1390400 -389.39788 -389.39788 -0.11292177 -0.15135268 -0.049614295 -0.13779832 -389.39788 0 1390425 -389.39788 -389.39788 0.030758948 0.0073271365 0.040576925 0.044372783 -389.39788 0 Loop time of 0.38369 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393591886 -389.397875577 -389.397875577 Force two-norm initial, final = 0.914479 7.41396e-05 Force max component initial, final = 0.872204 5.35782e-05 Final line search alpha, max atom move = 1 5.35782e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30116 | 0.30116 | 0.30116 | 0.0 | 78.49 Neigh | 0.034642 | 0.034642 | 0.034642 | 0.0 | 9.03 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 3.34 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.12 Other | | 0.03452 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1390425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390425 -389.34883 -389.34883 247.57829 8.7519969 88.188232 645.79464 -389.34883 0 1390500 -389.35216 -389.35216 -8.5218838 -33.103366 0.2144492 7.3232653 -389.35216 0 1390600 -389.3522 -389.3522 0.99272958 1.232167 1.5860397 0.15998199 -389.3522 0 1390700 -389.3522 -389.3522 -0.4241979 -1.5101643 1.2691286 -1.031558 -389.3522 0 1390800 -389.3522 -389.3522 -0.23656524 -0.35425245 -0.047188412 -0.30825486 -389.3522 0 1390900 -389.3522 -389.3522 -0.0071782453 -0.030171682 -0.030282405 0.038919351 -389.3522 0 1391000 -389.3522 -389.3522 -0.010773663 -0.066266947 0.04565879 -0.011712833 -389.3522 0 1391100 -389.3522 -389.3522 -0.0016638731 -0.028564346 0.03016782 -0.0065950934 -389.3522 0 1391200 -389.3522 -389.3522 0.00017313623 0.0074381683 0.0017878244 -0.008706584 -389.3522 0 1391300 -389.3522 -389.3522 4.2176718e-05 4.0995542e-05 5.1851408e-05 3.3683203e-05 -389.3522 0 1391400 -389.3522 -389.3522 -1.3221434e-07 -2.8228413e-10 -3.1665324e-08 -3.6469541e-07 -389.3522 0 1391420 -389.3522 -389.3522 1.6518289e-06 1.5318697e-06 1.5941018e-06 1.8295151e-06 -389.3522 0 Loop time of 0.743405 on 1 procs for 995 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 = -389.348829104 -389.352200615 -389.352200615 Force two-norm initial, final = 0.814016 3.47391e-09 Force max component initial, final = 0.780099 2.21005e-09 Final line search alpha, max atom move = 1 2.21005e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61702 | 0.61702 | 0.61702 | 0.0 | 83.00 Neigh | 0.031474 | 0.031474 | 0.031474 | 0.0 | 4.23 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 3.17 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.12 Other | | 0.07022 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1391420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391420 -389.31807 -389.31807 191.72931 -9.2945723 56.160344 528.32217 -389.31807 0 1391500 -389.32023 -389.32023 -17.182587 -34.230127 -10.114313 -7.2033223 -389.32023 0 1391600 -389.32026 -389.32026 -1.0627356 -4.0926108 2.2819481 -1.3775442 -389.32026 0 1391700 -389.32026 -389.32026 0.085516128 0.5173838 0.048566023 -0.30940144 -389.32026 0 1391800 -389.32026 -389.32026 -0.0068098528 -0.0076330876 -0.0068811889 -0.0059152819 -389.32026 0 1391900 -389.32026 -389.32026 -2.4710184e-05 -2.4957031e-05 -3.036294e-05 -1.881058e-05 -389.32026 0 1392000 -389.32026 -389.32026 -2.9887777e-07 -8.0039359e-08 -4.7388979e-07 -3.4270417e-07 -389.32026 0 1392026 -389.32026 -389.32026 1.8434475e-08 5.0961811e-08 1.0018011e-07 -9.5838498e-08 -389.32026 0 Loop time of 0.442982 on 1 procs for 606 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 = -389.318065789 -389.320262685 -389.320262685 Force two-norm initial, final = 0.661882 1.7899e-10 Force max component initial, final = 0.638461 1.21105e-10 Final line search alpha, max atom move = 1 1.21105e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36704 | 0.36704 | 0.36704 | 0.0 | 82.86 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 4.79 Comm | 0.013821 | 0.013821 | 0.013821 | 0.0 | 3.12 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.12 Other | | 0.04024 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1392026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392026 -389.2997 -389.2997 152.63807 18.470187 32.476476 406.96754 -389.2997 0 1392100 -389.30092 -389.30092 9.7154096 12.967427 8.9695888 7.2092131 -389.30092 0 1392200 -389.30096 -389.30096 0.12589278 -0.50511428 0.55944897 0.32334364 -389.30096 0 1392300 -389.30096 -389.30096 -0.34946515 -0.25872614 -0.66197511 -0.12769419 -389.30096 0 1392400 -389.30096 -389.30096 0.016338549 0.0044495596 0.014572612 0.029993476 -389.30096 0 1392500 -389.30096 -389.30096 0.00011395324 0.00099240406 -0.00091854877 0.00026800442 -389.30096 0 1392600 -389.30096 -389.30096 3.2743731e-07 -6.8662001e-06 1.1343279e-05 -3.4947668e-06 -389.30096 0 1392700 -389.30096 -389.30096 6.0250711e-08 6.8824642e-08 1.1836126e-07 -6.433773e-09 -389.30096 0 1392739 -389.30096 -389.30096 9.8324961e-10 1.9511871e-10 7.2875881e-09 -4.532958e-09 -389.30096 0 Loop time of 0.553818 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299703824 -389.300956777 -389.300956777 Force two-norm initial, final = 0.50758 3.31208e-11 Force max component initial, final = 0.491972 1.05882e-11 Final line search alpha, max atom move = 1 1.05882e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4576 | 0.4576 | 0.4576 | 0.0 | 82.63 Neigh | 0.026066 | 0.026066 | 0.026066 | 0.0 | 4.71 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.13 Other | | 0.052 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1392739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392739 -389.29209 -389.29209 121.52816 66.028358 19.585839 278.97028 -389.29209 0 1392800 -389.29259 -389.29259 -6.7855985 -13.540456 -4.9000957 -1.9162435 -389.29259 0 1392900 -389.29264 -389.29264 -1.3792051 0.52008503 0.020132308 -4.6778326 -389.29264 0 1393000 -389.29264 -389.29264 -0.040097988 -0.034688196 0.055052085 -0.14065785 -389.29264 0 1393100 -389.29264 -389.29264 0.035964451 0.0082219858 0.19370146 -0.094030095 -389.29264 0 1393200 -389.29264 -389.29264 0.0019535991 0.0028328451 0.00095816522 0.002069787 -389.29264 0 1393300 -389.29264 -389.29264 4.4257745e-05 7.3811634e-05 4.4967765e-05 1.3993837e-05 -389.29264 0 1393324 -389.29264 -389.29264 2.7432673e-05 0.00011316742 -5.4577954e-05 2.3708556e-05 -389.29264 0 Loop time of 0.458403 on 1 procs for 585 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 = -389.292086859 -389.292639602 -389.292639602 Force two-norm initial, final = 0.355256 1.61579e-07 Force max component initial, final = 0.337329 1.36862e-07 Final line search alpha, max atom move = 1 1.36862e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37223 | 0.37223 | 0.37223 | 0.0 | 81.20 Neigh | 0.028519 | 0.028519 | 0.028519 | 0.0 | 6.22 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.12 Other | | 0.04217 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1393324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393324 -389.29221 -389.29221 58.970543 42.257062 6.5836707 128.0709 -389.29221 0 1393400 -389.2923 -389.2923 1.3361586 -3.5594933 6.1607262 1.4072429 -389.2923 0 1393500 -389.2923 -389.2923 0.13450147 0.063541056 -0.040993717 0.38095706 -389.2923 0 1393600 -389.2923 -389.2923 0.010616942 0.016420885 -0.13981915 0.15524909 -389.2923 0 1393700 -389.2923 -389.2923 0.02017342 -0.087689936 0.25483377 -0.10662358 -389.2923 0 1393800 -389.2923 -389.2923 -0.00060435697 -0.00056519121 -0.00084612526 -0.00040175443 -389.2923 0 1393900 -389.2923 -389.2923 -4.7897685e-08 -1.6933056e-06 -7.8019416e-07 2.3298067e-06 -389.2923 0 1393980 -389.2923 -389.2923 -1.5924986e-06 -2.8679068e-06 8.2010432e-07 -2.7296932e-06 -389.2923 0 Loop time of 0.480247 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292209404 -389.292303762 -389.292303762 Force two-norm initial, final = 0.165512 4.8953e-09 Force max component initial, final = 0.154893 3.46876e-09 Final line search alpha, max atom move = 1 3.46876e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41265 | 0.41265 | 0.41265 | 0.0 | 85.92 Neigh | 0.0070798 | 0.0070798 | 0.0070798 | 0.0 | 1.47 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.14 Other | | 0.04553 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1393980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393980 -389.2981 -389.2981 -17.359591 -15.834924 -8.0629496 -28.180899 -389.2981 0 1394000 -389.29813 -389.29813 2.3698033 10.15126 4.5763836 -7.6182338 -389.29813 0 1394100 -389.29813 -389.29813 0.067005254 -0.032748204 0.15673489 0.077029077 -389.29813 0 1394200 -389.29813 -389.29813 -0.0011846259 0.006632491 0.039288207 -0.049474576 -389.29813 0 1394300 -389.29813 -389.29813 0.0085595116 0.022580329 -0.0045029438 0.0076011495 -389.29813 0 1394366 -389.29813 -389.29813 -0.00030770942 -0.0003186032 -0.00017791466 -0.00042661041 -389.29813 0 Loop time of 0.283586 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 = -389.298100898 -389.298128299 -389.298128299 Force two-norm initial, final = 0.0459619 7.1619e-07 Force max component initial, final = 0.0340858 5.15994e-07 Final line search alpha, max atom move = 1 5.15994e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24366 | 0.24366 | 0.24366 | 0.0 | 85.92 Neigh | 0.0040004 | 0.0040004 | 0.0040004 | 0.0 | 1.41 Comm | 0.0083854 | 0.0083854 | 0.0083854 | 0.0 | 2.96 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.13 Other | | 0.02709 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1394366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394366 -389.31128 -389.31128 -70.369781 -27.556627 -18.862373 -164.69034 -389.31128 0 1394400 -389.31157 -389.31157 18.344661 23.616526 -8.2269713 39.644427 -389.31157 0 1394500 -389.3116 -389.3116 0.35904334 -1.0153363 0.33114067 1.7613256 -389.3116 0 1394600 -389.3116 -389.3116 0.072169304 0.070824036 -0.076732167 0.22241604 -389.3116 0 1394700 -389.3116 -389.3116 0.00069073527 0.0030634652 0.0010584559 -0.0020497153 -389.3116 0 1394766 -389.3116 -389.3116 -0.00055947681 -0.0002068846 -0.00018907127 -0.0012824746 -389.3116 0 Loop time of 0.293218 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 = -389.311280543 -389.311602762 -389.311602762 Force two-norm initial, final = 0.21324 1.86719e-06 Force max component initial, final = 0.199193 1.55112e-06 Final line search alpha, max atom move = 1 1.55112e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23819 | 0.23819 | 0.23819 | 0.0 | 81.23 Neigh | 0.019411 | 0.019411 | 0.019411 | 0.0 | 6.62 Comm | 0.009274 | 0.009274 | 0.009274 | 0.0 | 3.16 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.02592 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1394766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394766 -389.33406 -389.33406 -87.678888 23.623046 -28.505436 -258.15427 -389.33406 0 1394800 -389.33478 -389.33478 3.1437372 0.62804395 3.8693629 4.9338048 -389.33478 0 1394900 -389.33483 -389.33483 0.030437617 1.3974725 -0.9120414 -0.39411827 -389.33483 0 1395000 -389.33483 -389.33483 -0.43326719 -0.8006945 -0.63728812 0.13818104 -389.33483 0 1395100 -389.33483 -389.33483 -0.20349064 -0.050876697 -0.53211398 -0.027481258 -389.33483 0 1395200 -389.33483 -389.33483 -0.00073371863 -0.00082550497 -0.0016417618 0.00026611089 -389.33483 0 1395300 -389.33483 -389.33483 -0.0017723407 -0.0024883484 0.00020008332 -0.003028757 -389.33483 0 1395400 -389.33483 -389.33483 -1.8265894e-06 -3.53232e-06 -2.2801318e-06 3.3268367e-07 -389.33483 0 1395448 -389.33483 -389.33483 -4.306498e-07 -1.7466542e-07 -2.6774756e-06 1.5601916e-06 -389.33483 0 Loop time of 0.475343 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 = -389.334061566 -389.334833728 -389.334833728 Force two-norm initial, final = 0.330604 4.12751e-09 Force max component initial, final = 0.312199 3.23747e-09 Final line search alpha, max atom move = 1 3.23747e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39882 | 0.39882 | 0.39882 | 0.0 | 83.90 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 3.68 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.0436 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1395448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395448 -389.36677 -389.36677 -108.20085 48.891739 -46.971691 -326.5226 -389.36677 0 1395500 -389.36805 -389.36805 -3.7473947 -1.3450885 -6.6779004 -3.2191952 -389.36805 0 1395600 -389.3681 -389.3681 2.5456343 4.2576053 0.54190146 2.8373961 -389.3681 0 1395700 -389.3681 -389.3681 -0.35287341 -1.0646534 -0.83131221 0.83734535 -389.3681 0 1395800 -389.3681 -389.3681 0.18484356 -0.55684073 0.24162094 0.86975047 -389.3681 0 1395900 -389.3681 -389.3681 -0.47814157 -0.15414614 -0.65928965 -0.62098893 -389.3681 0 1396000 -389.3681 -389.3681 -0.15832407 -0.068121934 -0.043735067 -0.36311521 -389.3681 0 1396100 -389.3681 -389.3681 0.010324406 0.0084004008 0.012074639 0.01049818 -389.3681 0 1396200 -389.3681 -389.3681 0.0011516781 0.0018721546 0.0028834293 -0.0013005495 -389.3681 0 1396288 -389.3681 -389.3681 5.7333748e-07 5.8711109e-07 5.7135129e-07 5.6155006e-07 -389.3681 0 Loop time of 0.622869 on 1 procs for 840 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 = -389.366772994 -389.368097733 -389.368097733 Force two-norm initial, final = 0.424202 1.33749e-09 Force max component initial, final = 0.394813 7.09735e-10 Final line search alpha, max atom move = 1 7.09735e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52545 | 0.52545 | 0.52545 | 0.0 | 84.36 Neigh | 0.017437 | 0.017437 | 0.017437 | 0.0 | 2.80 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.08 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.05993 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1396288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396288 -389.40909 -389.40909 -143.81433 29.677133 -72.073875 -389.04623 -389.40909 0 1396300 -389.41072 -389.41072 10.663692 -2.8155476 24.085166 10.721457 -389.41072 0 1396400 -389.41109 -389.41109 5.3388076 2.4099584 6.6808147 6.9256497 -389.41109 0 1396500 -389.41109 -389.41109 -0.35506094 0.42337571 -1.4878834 -0.00067510264 -389.41109 0 1396600 -389.41109 -389.41109 -0.1472445 -0.21357942 -0.18415793 -0.043996136 -389.41109 0 1396700 -389.41109 -389.41109 0.083212446 -0.10993351 -0.0018275692 0.36139841 -389.41109 0 1396800 -389.41109 -389.41109 0.0025718434 0.0026773603 0.002581501 0.0024566688 -389.41109 0 1396900 -389.41109 -389.41109 -6.5645027e-05 -2.5047615e-05 -0.00012390405 -4.7983419e-05 -389.41109 0 1396980 -389.41109 -389.41109 -7.6835712e-07 1.9435874e-05 1.3425224e-05 -3.516617e-05 -389.41109 0 Loop time of 0.533866 on 1 procs for 692 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 = -389.409089182 -389.411093527 -389.411093527 Force two-norm initial, final = 0.506697 5.14165e-08 Force max component initial, final = 0.470313 4.25111e-08 Final line search alpha, max atom move = 1 4.25111e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43937 | 0.43937 | 0.43937 | 0.0 | 82.30 Neigh | 0.027353 | 0.027353 | 0.027353 | 0.0 | 5.12 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 3.14 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.04958 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1396980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396980 -389.46025 -389.46025 -166.85799 36.272309 -87.305354 -449.54093 -389.46025 0 1397000 -389.46261 -389.46261 -80.898182 -97.66806 -92.295438 -52.731049 -389.46261 0 1397100 -389.46291 -389.46291 11.685238 13.099345 4.7654567 17.190913 -389.46291 0 1397200 -389.46292 -389.46292 0.14495933 0.9569549 0.85099265 -1.3730696 -389.46292 0 1397300 -389.46292 -389.46292 -0.058588518 -0.055134319 0.036927383 -0.15755862 -389.46292 0 1397400 -389.46292 -389.46292 9.6879359e-06 -0.00023518138 0.00024398573 2.0259459e-05 -389.46292 0 1397500 -389.46292 -389.46292 6.8877392e-10 2.2382901e-08 -1.6418827e-08 -3.8977521e-09 -389.46292 0 1397600 -389.46292 -389.46292 -2.4855136e-08 -2.5395472e-08 -1.5159619e-08 -3.4010316e-08 -389.46292 0 1397602 -389.46292 -389.46292 3.8036859e-10 2.2637124e-11 -6.4702834e-09 7.588752e-09 -389.46292 0 Loop time of 0.488743 on 1 procs for 622 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 = -389.460250295 -389.462920388 -389.462920388 Force two-norm initial, final = 0.585526 1.63882e-11 Force max component initial, final = 0.543297 9.1713e-12 Final line search alpha, max atom move = 1 9.1713e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39917 | 0.39917 | 0.39917 | 0.0 | 81.67 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 5.82 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 3.18 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Other | | 0.04486 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1397602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397602 -389.51763 -389.51763 -171.50416 77.530506 -86.17542 -505.86758 -389.51763 0 1397700 -389.52077 -389.52077 -2.5590796 -28.867983 18.677788 2.5129562 -389.52077 0 1397800 -389.52079 -389.52079 1.9578176 3.7965311 3.9812078 -1.9042861 -389.52079 0 1397900 -389.52079 -389.52079 0.92647413 1.8603852 -0.15393063 1.0729678 -389.52079 0 1398000 -389.52079 -389.52079 0.012383814 0.011734138 0.0132676 0.012149703 -389.52079 0 1398077 -389.52079 -389.52079 0.00061149949 -0.017084862 -0.0072106873 0.026130048 -389.52079 0 Loop time of 0.380298 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 = -389.517631984 -389.520789934 -389.520789934 Force two-norm initial, final = 0.656852 3.88799e-05 Force max component initial, final = 0.611178 3.15701e-05 Final line search alpha, max atom move = 1 3.15701e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2997 | 0.2997 | 0.2997 | 0.0 | 78.81 Neigh | 0.03424 | 0.03424 | 0.03424 | 0.0 | 9.00 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.13 Other | | 0.03331 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1398077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398077 -389.57669 -389.57669 -161.58967 121.04411 -74.329075 -531.48404 -389.57669 0 1398100 -389.57936 -389.57936 -26.184771 2.9288125 -12.740442 -68.742684 -389.57936 0 1398200 -389.57987 -389.57987 -8.8607224 -8.8988511 -4.9605504 -12.722766 -389.57987 0 1398300 -389.57987 -389.57987 2.3031477 1.0744519 4.3431769 1.4918142 -389.57987 0 1398400 -389.57987 -389.57987 0.11994343 0.067756476 0.0073054464 0.28476835 -389.57987 0 1398500 -389.57987 -389.57987 0.00097110296 -0.0019938864 -0.025348855 0.030256051 -389.57987 0 1398600 -389.57987 -389.57987 2.1322305e-06 7.2239148e-06 -4.0514616e-05 3.9687392e-05 -389.57987 0 1398632 -389.57987 -389.57987 1.5872125e-06 2.5563703e-05 -5.8869691e-05 3.8067626e-05 -389.57987 0 Loop time of 0.455547 on 1 procs for 555 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 = -389.576690933 -389.579871242 -389.579871242 Force two-norm initial, final = 0.690974 9.79831e-08 Force max component initial, final = 0.641907 7.10809e-08 Final line search alpha, max atom move = 1 7.10809e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3712 | 0.3712 | 0.3712 | 0.0 | 81.48 Neigh | 0.027546 | 0.027546 | 0.027546 | 0.0 | 6.05 Comm | 0.014289 | 0.014289 | 0.014289 | 0.0 | 3.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.13 Other | | 0.04182 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1398632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398632 -389.63057 -389.63057 -125.43383 154.52591 -56.860994 -473.96641 -389.63057 0 1398700 -389.63285 -389.63285 41.590529 42.843825 53.545585 28.382178 -389.63285 0 1398800 -389.6329 -389.6329 0.90127851 1.3110004 0.51837528 0.87445982 -389.6329 0 1398900 -389.63291 -389.63291 -0.18118352 -0.05799724 -0.69632269 0.21076937 -389.63291 0 1399000 -389.63291 -389.63291 0.082898103 -0.0018979163 -0.004354065 0.25494629 -389.63291 0 1399100 -389.63291 -389.63291 -0.00044440221 0.018013624 -0.021068466 0.001721635 -389.63291 0 1399200 -389.63291 -389.63291 -2.2637083e-05 3.8310494e-05 -0.00021998038 0.00011375863 -389.63291 0 1399300 -389.63291 -389.63291 -2.2675398e-05 -6.1644751e-05 2.4790864e-06 -8.8605305e-06 -389.63291 0 1399400 -389.63291 -389.63291 -1.0609541e-06 -1.1748392e-06 -1.0160094e-06 -9.920137e-07 -389.63291 0 1399430 -389.63291 -389.63291 -1.4824819e-08 -4.0342312e-09 -1.8165292e-08 -2.2274935e-08 -389.63291 0 Loop time of 0.627512 on 1 procs for 798 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 = -389.630570016 -389.632905827 -389.632905827 Force two-norm initial, final = 0.626642 4.61864e-11 Force max component initial, final = 0.572247 2.6896e-11 Final line search alpha, max atom move = 1 2.6896e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51692 | 0.51692 | 0.51692 | 0.0 | 82.38 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 5.12 Comm | 0.019839 | 0.019839 | 0.019839 | 0.0 | 3.16 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.05774 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1399430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399430 -389.66971 -389.66971 -65.632427 166.35824 -38.714141 -324.54138 -389.66971 0 1399500 -389.67065 -389.67065 25.749711 28.807191 32.646471 15.79547 -389.67065 0 1399600 -389.67069 -389.67069 -6.8616081 -5.0896973 -1.8846311 -13.610496 -389.67069 0 1399700 -389.67069 -389.67069 -0.11698903 -0.16789847 -0.76869682 0.58562821 -389.67069 0 1399800 -389.67069 -389.67069 0.94543327 1.6071483 -0.0088408014 1.2379923 -389.67069 0 1399893 -389.67069 -389.67069 -0.0060760537 -0.0068132329 -0.009600297 -0.0018146313 -389.67069 0 Loop time of 0.370849 on 1 procs for 463 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 = -389.669709034 -389.670693237 -389.670693237 Force two-norm initial, final = 0.454343 1.48586e-05 Force max component initial, final = 0.391733 1.15868e-05 Final line search alpha, max atom move = 1 1.15868e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29206 | 0.29206 | 0.29206 | 0.0 | 78.76 Neigh | 0.034034 | 0.034034 | 0.034034 | 0.0 | 9.18 Comm | 0.0121 | 0.0121 | 0.0121 | 0.0 | 3.26 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.03214 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 92 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 : 1399893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399893 -389.68464 -389.68464 -2.8188558 139.82209 -25.710189 -122.56846 -389.68464 0 1399900 -389.68469 -389.68469 4.1459746 5.0480949 13.360758 -5.9709287 -389.68469 0 1400000 -389.68473 -389.68473 -3.2305823 -4.3852882 -4.398643 -0.90781571 -389.68473 0 1400100 -389.68473 -389.68473 0.023824108 -0.1720034 0.30309793 -0.059622201 -389.68473 0 1400103 -389.68473 -389.68473 -0.0022142658 0.011327718 0.0005345456 -0.018505061 -389.68473 0 Loop time of 0.171771 on 1 procs for 210 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 = -389.684642873 -389.684726956 -389.684726956 Force two-norm initial, final = 0.227508 5.73294e-05 Force max component initial, final = 0.168745 2.23344e-05 Final line search alpha, max atom move = 1 2.23344e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13568 | 0.13568 | 0.13568 | 0.0 | 78.99 Neigh | 0.014971 | 0.014971 | 0.014971 | 0.0 | 8.72 Comm | 0.0056312 | 0.0056312 | 0.0056312 | 0.0 | 3.28 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.12 Other | | 0.01523 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400103 -389.66939 -389.66939 53.313181 74.792149 -18.56254 103.70993 -389.66939 0 1400200 -389.66971 -389.66971 0.071433059 0.30272533 -1.0980652 1.009639 -389.66971 0 1400300 -389.66971 -389.66971 -0.0079532125 -0.24508387 0.12999826 0.091225977 -389.66971 0 1400400 -389.66971 -389.66971 -0.00067942761 -0.002542604 0.00090919662 -0.00040487542 -389.66971 0 1400500 -389.66971 -389.66971 -1.8006366e-06 -1.9687357e-06 -2.0431342e-06 -1.39004e-06 -389.66971 0 1400546 -389.66971 -389.66971 1.0445913e-08 7.277732e-08 -2.2568395e-08 -1.8871184e-08 -389.66971 0 Loop time of 0.328747 on 1 procs for 443 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 = -389.669387378 -389.669713989 -389.669713989 Force two-norm initial, final = 0.174647 1.03677e-10 Force max component initial, final = 0.12516 8.78345e-11 Final line search alpha, max atom move = 1 8.78345e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27289 | 0.27289 | 0.27289 | 0.0 | 83.01 Neigh | 0.015094 | 0.015094 | 0.015094 | 0.0 | 4.59 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 3.08 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.12 Other | | 0.03019 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1400546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400546 -389.62308 -389.62308 105.26534 -10.771744 -15.574288 342.14206 -389.62308 0 1400600 -389.62483 -389.62483 7.3065516 7.7958541 -45.020248 59.144048 -389.62483 0 1400700 -389.62488 -389.62488 -1.052254 -1.5137961 -0.88784073 -0.75512502 -389.62488 0 1400800 -389.62488 -389.62488 0.11031582 -0.34425171 0.21611503 0.45908416 -389.62488 0 1400900 -389.62488 -389.62488 -0.02897487 -0.030842251 -0.03209982 -0.02398254 -389.62488 0 1401000 -389.62488 -389.62488 -0.0010990405 -0.0060701541 -0.0025286383 0.0053016708 -389.62488 0 1401100 -389.62488 -389.62488 1.0422346e-05 2.4749452e-05 3.864482e-05 -3.2127235e-05 -389.62488 0 1401200 -389.62488 -389.62488 5.5723954e-05 8.6492008e-05 4.3936618e-05 3.6743237e-05 -389.62488 0 1401300 -389.62488 -389.62488 2.7365226e-08 3.3711103e-08 1.9845708e-08 2.8538868e-08 -389.62488 0 1401400 -389.62488 -389.62488 5.2489754e-08 6.6673861e-08 2.5534573e-08 6.5260829e-08 -389.62488 0 1401500 -389.62488 -389.62488 -2.620802e-10 -6.2121287e-10 2.0765344e-10 -3.7268116e-10 -389.62488 0 1401512 -389.62488 -389.62488 -1.43529e-10 3.3763587e-10 8.1775505e-10 -1.5859779e-09 -389.62488 0 Loop time of 0.72582 on 1 procs for 966 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.623083225 -389.624883632 -389.624883632 Force two-norm initial, final = 0.448978 3.91316e-12 Force max component initial, final = 0.41294 1.91408e-12 Final line search alpha, max atom move = 1 1.91408e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59659 | 0.59659 | 0.59659 | 0.0 | 82.20 Neigh | 0.041047 | 0.041047 | 0.041047 | 0.0 | 5.66 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 3.11 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.12 Other | | 0.06457 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1401512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401512 -389.55074 -389.55074 170.74597 -71.050755 -3.9032109 587.19187 -389.55074 0 1401600 -389.55485 -389.55485 -0.49064704 3.1943449 -2.53102 -2.135266 -389.55485 0 1401700 -389.55489 -389.55489 0.71275007 0.23580093 1.066933 0.83551633 -389.55489 0 1401800 -389.55489 -389.55489 0.16600472 -0.13316552 0.82274282 -0.19156315 -389.55489 0 1401900 -389.55489 -389.55489 -0.23192269 0.25918801 -0.34688185 -0.60807424 -389.55489 0 1402000 -389.55489 -389.55489 0.013666116 -0.14062378 -0.018590063 0.20021219 -389.55489 0 1402100 -389.55489 -389.55489 -0.0022881367 -0.0056630206 0.010982752 -0.012184142 -389.55489 0 1402200 -389.55489 -389.55489 -0.00042476501 0.0025055994 -0.0029143083 -0.00086558607 -389.55489 0 1402300 -389.55489 -389.55489 -6.0681895e-08 3.5210782e-06 -3.6161864e-06 -8.6937525e-08 -389.55489 0 1402307 -389.55489 -389.55489 3.7581779e-08 6.5149654e-08 9.5507096e-09 3.8044974e-08 -389.55489 0 Loop time of 0.630898 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 = -389.550742074 -389.554892415 -389.554892415 Force two-norm initial, final = 0.759091 1.02987e-09 Force max component initial, final = 0.708825 2.31229e-10 Final line search alpha, max atom move = 1 2.31229e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51817 | 0.51817 | 0.51817 | 0.0 | 82.13 Neigh | 0.034017 | 0.034017 | 0.034017 | 0.0 | 5.39 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.13 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05799 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 90 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 : 1402307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402307 -389.46309 -389.46309 252.61554 -71.796796 22.054496 807.58893 -389.46309 0 1402400 -389.46968 -389.46968 -44.062929 -35.127952 -52.68161 -44.379224 -389.46968 0 1402500 -389.46979 -389.46979 -1.7004966 -0.24907527 -3.2945356 -1.5578789 -389.46979 0 1402600 -389.46979 -389.46979 -0.21093231 -0.12055537 -0.78301079 0.27076923 -389.46979 0 1402700 -389.46979 -389.46979 0.23725841 0.25157352 0.30000403 0.16019767 -389.46979 0 1402800 -389.46979 -389.46979 -0.049533824 -0.043680315 -0.057196465 -0.047724692 -389.46979 0 1402900 -389.46979 -389.46979 -0.00091819276 -0.0018951163 -0.0012905719 0.00043110992 -389.46979 0 1403000 -389.46979 -389.46979 -0.00082743448 -0.0010335356 -0.0026344451 0.0011856773 -389.46979 0 1403100 -389.46979 -389.46979 -3.1567342e-07 -7.3869724e-07 1.5273643e-07 -3.6105944e-07 -389.46979 0 1403191 -389.46979 -389.46979 -1.2585994e-08 -7.0833808e-09 -1.5769196e-08 -1.4905404e-08 -389.46979 0 Loop time of 0.7188 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463092394 -389.469787831 -389.469787831 Force two-norm initial, final = 1.0291 2.82039e-11 Force max component initial, final = 0.975164 1.90489e-11 Final line search alpha, max atom move = 1 1.90489e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5841 | 0.5841 | 0.5841 | 0.0 | 81.26 Neigh | 0.045452 | 0.045452 | 0.045452 | 0.0 | 6.32 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 3.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.12 Other | | 0.06566 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 108 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 : 1403191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403191 -389.37353 -389.37353 313.56763 -34.820873 43.86946 931.65431 -389.37353 0 1403200 -389.37956 -389.37956 -141.82333 133.0174 -378.16243 -180.32496 -389.37956 0 1403300 -389.38168 -389.38168 4.8325557 -4.6665208 23.834761 -4.6705734 -389.38168 0 1403400 -389.38171 -389.38171 2.078721 1.3132191 1.5252303 3.3977134 -389.38171 0 1403500 -389.38171 -389.38171 1.0204087 0.58035438 -0.25961476 2.7404864 -389.38171 0 1403600 -389.38171 -389.38171 -0.43653481 -0.56543894 -0.77791197 0.033746502 -389.38171 0 1403700 -389.38171 -389.38171 0.0018664603 0.0023168471 0.0027714995 0.00051103414 -389.38171 0 1403740 -389.38171 -389.38171 -0.0010666811 -0.001080288 -0.0010773236 -0.0010424319 -389.38171 0 Loop time of 0.439922 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373533013 -389.38171308 -389.38171308 Force two-norm initial, final = 1.1774 2.25713e-06 Force max component initial, final = 1.12547 1.30586e-06 Final line search alpha, max atom move = 1 1.30586e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34381 | 0.34381 | 0.34381 | 0.0 | 78.15 Neigh | 0.042954 | 0.042954 | 0.042954 | 0.0 | 9.76 Comm | 0.01469 | 0.01469 | 0.01469 | 0.0 | 3.34 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.03784 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 122 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 : 1403740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403740 -389.29208 -389.29208 317.0585 -10.836903 42.55578 919.45664 -389.29208 0 1403800 -389.2994 -389.2994 77.616244 36.224047 140.45837 56.166312 -389.2994 0 1403900 -389.29983 -389.29983 4.9913983 7.4040459 -1.2773069 8.847456 -389.29983 0 1404000 -389.29983 -389.29983 2.3661854 1.0328178 2.7154746 3.3502636 -389.29983 0 1404100 -389.29984 -389.29984 -0.84865394 -0.89190994 -4.3223954 2.6683435 -389.29984 0 1404200 -389.29984 -389.29984 0.0054158237 0.023417456 -0.024314668 0.017144683 -389.29984 0 1404300 -389.29984 -389.29984 -0.019157999 -0.016206641 -0.018946452 -0.022320905 -389.29984 0 1404400 -389.29984 -389.29984 0.0024688452 0.00089127997 0.004922824 0.0015924316 -389.29984 0 1404500 -389.29984 -389.29984 -2.0749593e-07 -1.3753081e-06 1.7917778e-06 -1.0389575e-06 -389.29984 0 1404600 -389.29984 -389.29984 5.8385504e-09 3.401768e-09 9.9506174e-09 4.1632659e-09 -389.29984 0 1404611 -389.29984 -389.29984 -3.1028818e-09 -9.4143007e-11 -8.1362176e-09 -1.0782848e-09 -389.29984 0 Loop time of 0.63564 on 1 procs for 871 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 = -389.292081712 -389.299835407 -389.299835407 Force two-norm initial, final = 1.15947 1.99517e-11 Force max component initial, final = 1.11135 9.8395e-12 Final line search alpha, max atom move = 1 9.8395e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5213 | 0.5213 | 0.5213 | 0.0 | 82.01 Neigh | 0.036914 | 0.036914 | 0.036914 | 0.0 | 5.81 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 3.16 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.05641 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404611 -389.22215 -389.22215 264.14527 -34.441414 12.711151 814.16608 -389.22215 0 1404700 -389.2281 -389.2281 -28.31111 -8.0798335 11.008444 -87.861939 -389.2281 0 1404800 -389.22819 -389.22819 -2.7973977 -2.676717 -2.0080674 -3.7074086 -389.22819 0 1404900 -389.22819 -389.22819 -0.70947422 -0.060774363 -0.72180697 -1.3458413 -389.22819 0 1405000 -389.22819 -389.22819 -0.31993459 -0.077484062 -1.0852557 0.20293598 -389.22819 0 1405100 -389.22819 -389.22819 -0.035953539 0.093560471 -0.22738405 0.025962958 -389.22819 0 1405102 -389.22819 -389.22819 -0.0080671063 -0.012636597 -0.0052371946 -0.0063275274 -389.22819 0 Loop time of 0.384338 on 1 procs for 491 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 = -389.222146391 -389.228192543 -389.228192543 Force two-norm initial, final = 1.02694 4.47368e-05 Force max component initial, final = 0.98464 1.52902e-05 Final line search alpha, max atom move = 1 1.52902e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30912 | 0.30912 | 0.30912 | 0.0 | 80.43 Neigh | 0.02763 | 0.02763 | 0.02763 | 0.0 | 7.19 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 3.19 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.13 Other | | 0.03477 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1405102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405102 -389.16265 -389.16265 174.67229 -104.24211 -31.473846 659.73284 -389.16265 0 1405200 -389.16665 -389.16665 0.3771502 -11.709178 9.1681791 3.6724494 -389.16665 0 1405300 -389.16668 -389.16668 0.027821187 -0.92903077 -1.4367205 2.4492148 -389.16668 0 1405400 -389.16668 -389.16668 -0.081814362 0.31616362 -0.31684568 -0.24476102 -389.16668 0 1405486 -389.16668 -389.16668 0.0086534116 0.18127567 -0.092726282 -0.062589156 -389.16668 0 Loop time of 0.315778 on 1 procs for 384 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 = -389.162646515 -389.166677162 -389.166677162 Force two-norm initial, final = 0.843252 0.000259689 Force max component initial, final = 0.798248 0.000219421 Final line search alpha, max atom move = 1 0.000219421 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24248 | 0.24248 | 0.24248 | 0.0 | 76.79 Neigh | 0.034757 | 0.034757 | 0.034757 | 0.0 | 11.01 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.42 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.11 Other | | 0.02735 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405486 -389.11162 -389.11162 105.51288 -136.10546 -60.702574 513.34666 -389.11162 0 1405500 -389.11368 -389.11368 -167.69141 -188.64603 -102.96137 -211.46683 -389.11368 0 1405600 -389.11416 -389.11416 7.7903183 8.634125 21.418092 -6.6812619 -389.11416 0 1405700 -389.11417 -389.11417 -0.089344495 -0.10492017 0.043297665 -0.20641098 -389.11417 0 1405800 -389.11417 -389.11417 -0.215434 -0.44483218 -0.19340448 -0.0080653371 -389.11417 0 1405900 -389.11417 -389.11417 -0.010785809 0.0082823999 0.0036144396 -0.044254266 -389.11417 0 1406000 -389.11417 -389.11417 -0.0010683749 -0.00073858803 -0.0010250525 -0.0014414841 -389.11417 0 1406012 -389.11417 -389.11417 -0.00042357433 -0.00049408996 -0.00053113102 -0.00024550201 -389.11417 0 Loop time of 0.422473 on 1 procs for 526 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111621698 -389.11416757 -389.11416757 Force two-norm initial, final = 0.67459 1.04258e-06 Force max component initial, final = 0.621335 6.43018e-07 Final line search alpha, max atom move = 1 6.43018e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34021 | 0.34021 | 0.34021 | 0.0 | 80.53 Neigh | 0.028576 | 0.028576 | 0.028576 | 0.0 | 6.76 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03916 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406012 -389.06996 -389.06996 88.916937 -74.630701 -61.196195 402.57771 -389.06996 0 1406100 -389.0716 -389.0716 -25.76284 -23.984288 -21.016981 -32.28725 -389.0716 0 1406200 -389.07161 -389.07161 1.2931212 0.31563834 1.3506376 2.2130875 -389.07161 0 1406300 -389.07161 -389.07161 -0.15418758 0.11825005 -0.69345775 0.11264494 -389.07161 0 1406400 -389.07161 -389.07161 0.0042929571 -0.02252961 0.016876778 0.018531704 -389.07161 0 1406500 -389.07161 -389.07161 0.00029665777 0.00021560513 0.00016763755 0.00050673064 -389.07161 0 1406600 -389.07161 -389.07161 -4.5939138e-09 -2.5566132e-08 2.2351628e-08 -1.0567237e-08 -389.07161 0 1406700 -389.07161 -389.07161 1.7186208e-09 2.9431143e-09 1.4508187e-09 7.619295e-10 -389.07161 0 1406709 -389.07161 -389.07161 -1.6075145e-09 -9.622618e-10 -1.9743528e-09 -1.885929e-09 -389.07161 0 Loop time of 0.503919 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069957856 -389.071611487 -389.071611487 Force two-norm initial, final = 0.524555 5.41706e-12 Force max component initial, final = 0.487378 2.39076e-12 Final line search alpha, max atom move = 1 2.39076e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41367 | 0.41367 | 0.41367 | 0.0 | 82.09 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 5.58 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.17 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.12 Other | | 0.04544 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1406709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406709 -389.0404 -389.0404 96.155807 28.490717 -48.942544 308.91925 -389.0404 0 1406800 -389.04142 -389.04142 3.6527066 0.79603616 6.1339603 4.0281233 -389.04142 0 1406900 -389.04143 -389.04143 0.64364999 1.4120209 0.47828938 0.040639684 -389.04143 0 1407000 -389.04143 -389.04143 0.10112576 0.77766466 -0.23640055 -0.23788682 -389.04143 0 1407100 -389.04143 -389.04143 0.18256743 0.38098753 0.17520751 -0.008492757 -389.04143 0 1407200 -389.04143 -389.04143 0.0014207429 0.0018165057 0.00011137899 0.0023343441 -389.04143 0 1407300 -389.04143 -389.04143 3.3215923e-05 4.0988441e-05 4.1251718e-05 1.7407609e-05 -389.04143 0 1407400 -389.04143 -389.04143 1.8690334e-06 6.0556866e-06 3.6277187e-06 -4.0763049e-06 -389.04143 0 1407453 -389.04143 -389.04143 -1.8445646e-06 -1.8623876e-06 -1.9109597e-06 -1.7603466e-06 -389.04143 0 Loop time of 0.545076 on 1 procs for 744 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 = -389.040398685 -389.041433652 -389.041433652 Force two-norm initial, final = 0.399434 5.04563e-09 Force max component initial, final = 0.374064 2.31446e-09 Final line search alpha, max atom move = 1 2.31446e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44925 | 0.44925 | 0.44925 | 0.0 | 82.42 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 5.38 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 3.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.04876 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1407453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407453 -389.02397 -389.02397 88.205034 94.184875 -38.66419 209.09442 -389.02397 0 1407500 -389.02446 -389.02446 -4.1126115 -17.934069 -0.21883539 5.8150702 -389.02446 0 1407600 -389.02448 -389.02448 -1.0052972 -0.52498933 -1.1345158 -1.3563865 -389.02448 0 1407700 -389.02448 -389.02448 0.0024934268 -0.052903554 0.16341266 -0.10302882 -389.02448 0 1407800 -389.02448 -389.02448 -0.055688055 -0.0850916 -0.013656167 -0.0683164 -389.02448 0 1407900 -389.02448 -389.02448 -0.00029013382 -0.00019103884 -0.00015608421 -0.00052327841 -389.02448 0 1408000 -389.02448 -389.02448 -8.0946139e-07 -9.1696493e-07 -6.8524606e-07 -8.2617319e-07 -389.02448 0 1408079 -389.02448 -389.02448 1.3739721e-08 2.5734415e-08 1.7643576e-08 -2.1588292e-09 -389.02448 0 Loop time of 0.471822 on 1 procs for 626 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 = -389.023971496 -389.024481147 -389.024481147 Force two-norm initial, final = 0.294234 4.83108e-11 Force max component initial, final = 0.253236 3.11698e-11 Final line search alpha, max atom move = 1 3.11698e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39948 | 0.39948 | 0.39948 | 0.0 | 84.67 Neigh | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.66 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04492 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1408079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408079 -389.01787 -389.01787 44.872417 68.520432 -28.37812 94.474938 -389.01787 0 1408100 -389.01797 -389.01797 -11.350591 4.1039597 -31.424102 -6.7316294 -389.01797 0 1408200 -389.01798 -389.01798 -0.33618707 2.3921383 -2.6123821 -0.78831742 -389.01798 0 1408300 -389.01798 -389.01798 -0.023712269 -0.44188117 0.53486196 -0.16411759 -389.01798 0 1408400 -389.01798 -389.01798 -0.00061630522 0.0004820068 -0.0027470178 0.00041609532 -389.01798 0 1408500 -389.01798 -389.01798 -8.0173211e-07 -5.1243996e-05 4.0226553e-05 8.6122473e-06 -389.01798 0 1408600 -389.01798 -389.01798 1.1039496e-07 -1.1002701e-06 -1.6467786e-08 1.4479227e-06 -389.01798 0 1408700 -389.01798 -389.01798 -1.5797181e-08 7.5439697e-08 -7.74057e-08 -4.5425539e-08 -389.01798 0 1408741 -389.01798 -389.01798 3.9313026e-09 9.6716349e-09 3.0480585e-09 -9.2578545e-10 -389.01798 0 Loop time of 0.482997 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017866306 -389.0179849 -389.0179849 Force two-norm initial, final = 0.151188 1.43606e-11 Force max component initial, final = 0.114437 1.17155e-11 Final line search alpha, max atom move = 1 1.17155e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41151 | 0.41151 | 0.41151 | 0.0 | 85.20 Neigh | 0.010031 | 0.010031 | 0.010031 | 0.0 | 2.08 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 3.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04617 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1408741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408741 -389.01848 -389.01848 -10.659616 1.5561139 -14.42546 -19.109501 -389.01848 0 1408800 -389.01849 -389.01849 -1.5816128 -2.4876256 -0.65016305 -1.6070498 -389.01849 0 1408900 -389.01849 -389.01849 -0.88627459 -0.9816643 -0.54088939 -1.1362701 -389.01849 0 1409000 -389.01849 -389.01849 -0.0071070847 -0.00079777754 0.0013509625 -0.021874439 -389.01849 0 1409100 -389.01849 -389.01849 -4.9357335e-06 -7.3745732e-05 5.8076873e-05 8.6165904e-07 -389.01849 0 1409200 -389.01849 -389.01849 3.5053155e-08 3.3018388e-08 2.7566348e-08 4.4574729e-08 -389.01849 0 1409283 -389.01849 -389.01849 -3.4359085e-09 3.5585499e-09 -7.746182e-09 -6.1200933e-09 -389.01849 0 Loop time of 0.394428 on 1 procs for 542 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 = -389.018483671 -389.018485808 -389.018485808 Force two-norm initial, final = 0.0293222 1.38047e-11 Force max component initial, final = 0.023149 9.38356e-12 Final line search alpha, max atom move = 1 9.38356e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34078 | 0.34078 | 0.34078 | 0.0 | 86.40 Neigh | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.62 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 2.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.13 Other | | 0.03887 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409283 -389.0263 -389.0263 -62.964402 -58.824094 -0.30859462 -129.76052 -389.0263 0 1409300 -389.02645 -389.02645 -6.2168564 13.841369 -26.300481 -6.1914573 -389.02645 0 1409400 -389.02649 -389.02649 -4.8343522 -2.2842069 -9.9396877 -2.279162 -389.02649 0 1409500 -389.02649 -389.02649 0.025720845 -0.16162662 -0.088665856 0.32745501 -389.02649 0 1409600 -389.02649 -389.02649 0.20711454 -0.029460414 0.35215669 0.29864734 -389.02649 0 1409700 -389.02649 -389.02649 0.0034322498 -0.013018896 0.015599471 0.0077161744 -389.02649 0 1409800 -389.02649 -389.02649 2.549675e-05 0.00022476693 0.00025375316 -0.00040202985 -389.02649 0 1409900 -389.02649 -389.02649 3.6911043e-05 -1.9934584e-06 0.0001449418 -3.2215211e-05 -389.02649 0 1410000 -389.02649 -389.02649 -2.9385194e-05 -3.0406228e-05 -2.9853748e-05 -2.7895605e-05 -389.02649 0 1410100 -389.02649 -389.02649 7.0459979e-08 6.9309683e-09 8.1458069e-08 1.229909e-07 -389.02649 0 1410150 -389.02649 -389.02649 2.4325657e-09 4.5080614e-09 8.0753061e-10 1.982105e-09 -389.02649 0 Loop time of 0.624066 on 1 procs for 867 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026302981 -389.026489742 -389.026489742 Force two-norm initial, final = 0.178942 6.21553e-12 Force max component initial, final = 0.157188 5.46052e-12 Final line search alpha, max atom move = 1 5.46052e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52965 | 0.52965 | 0.52965 | 0.0 | 84.87 Neigh | 0.014265 | 0.014265 | 0.014265 | 0.0 | 2.29 Comm | 0.020114 | 0.020114 | 0.020114 | 0.0 | 3.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.05904 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1410150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410150 -389.04541 -389.04541 -99.214509 -72.676016 10.761415 -235.72893 -389.04541 0 1410200 -389.04602 -389.04602 -5.5646553 20.427924 -17.145384 -19.976506 -389.04602 0 1410300 -389.04606 -389.04606 0.44975098 -0.92126286 6.4161707 -4.1456549 -389.04606 0 1410400 -389.04606 -389.04606 0.094028997 -0.2291362 0.41332585 0.097897338 -389.04606 0 1410500 -389.04606 -389.04606 -0.095703364 -0.17661128 -0.11219929 0.0017004811 -389.04606 0 1410600 -389.04606 -389.04606 0.0041971922 0.05112621 -0.03746702 -0.0010676136 -389.04606 0 1410700 -389.04606 -389.04606 9.281448e-05 1.4105695e-05 0.00053045456 -0.00026611682 -389.04606 0 1410800 -389.04606 -389.04606 3.5337077e-06 7.6567894e-06 6.2090359e-06 -3.2647022e-06 -389.04606 0 1410900 -389.04606 -389.04606 -6.1234423e-08 -6.224804e-08 -5.8530429e-08 -6.2924801e-08 -389.04606 0 1410954 -389.04606 -389.04606 1.9165987e-09 -9.7196663e-10 5.5618231e-09 1.1599396e-09 -389.04606 0 Loop time of 0.605883 on 1 procs for 804 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 = -389.045407717 -389.046055499 -389.046055499 Force two-norm initial, final = 0.311734 1.32674e-11 Force max component initial, final = 0.285522 6.73521e-12 Final line search alpha, max atom move = 1 6.73521e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50139 | 0.50139 | 0.50139 | 0.0 | 82.75 Neigh | 0.027474 | 0.027474 | 0.027474 | 0.0 | 4.53 Comm | 0.018851 | 0.018851 | 0.018851 | 0.0 | 3.11 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.05723 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1410954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410954 -389.07856 -389.07856 -94.687018 1.0744613 23.106761 -308.24228 -389.07856 0 1411000 -389.07963 -389.07963 10.042416 9.7949903 -2.578597 22.910855 -389.07963 0 1411100 -389.07972 -389.07972 -3.3589916 -9.4655003 -1.4149027 0.80342832 -389.07972 0 1411200 -389.07972 -389.07972 0.18550409 0.34334342 0.54523217 -0.33206331 -389.07972 0 1411300 -389.07972 -389.07972 -0.010879145 0.016949907 0.17006025 -0.21964759 -389.07972 0 1411400 -389.07972 -389.07972 0.0034557466 0.00077942521 -0.0016268283 0.011214643 -389.07972 0 1411500 -389.07972 -389.07972 0.024086023 0.011696754 0.029419173 0.031142143 -389.07972 0 1411543 -389.07972 -389.07972 -0.0024495153 0.00041200268 -0.010297891 0.0025373423 -389.07972 0 Loop time of 0.453269 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078560835 -389.079719788 -389.079719788 Force two-norm initial, final = 0.393122 1.29917e-05 Force max component initial, final = 0.373279 1.24678e-05 Final line search alpha, max atom move = 1 1.24678e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35729 | 0.35729 | 0.35729 | 0.0 | 78.83 Neigh | 0.038953 | 0.038953 | 0.038953 | 0.0 | 8.59 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 3.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.12 Other | | 0.04126 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 106 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 : 1411543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411543 -389.12413 -389.12413 -65.099083 112.42053 38.133077 -345.85085 -389.12413 0 1411600 -389.12566 -389.12566 19.097624 39.773554 9.4827578 8.0365608 -389.12566 0 1411700 -389.12573 -389.12573 0.781157 0.52126316 0.69202452 1.1301833 -389.12573 0 1411800 -389.12573 -389.12573 -0.52612887 -0.078111677 -1.0002815 -0.49999345 -389.12573 0 1411900 -389.12573 -389.12573 0.0070870714 -0.075575696 0.024016175 0.072820735 -389.12573 0 1412000 -389.12573 -389.12573 0.044006317 0.02602471 0.03521766 0.070776581 -389.12573 0 1412100 -389.12573 -389.12573 0.057311682 0.036443357 -0.12369937 0.25919106 -389.12573 0 1412157 -389.12573 -389.12573 -0.025891671 -0.029961582 -0.028033128 -0.019680303 -389.12573 0 Loop time of 0.495584 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 = -389.124134462 -389.125729019 -389.125729019 Force two-norm initial, final = 0.465964 7.44332e-05 Force max component initial, final = 0.418731 3.62663e-05 Final line search alpha, max atom move = 1 3.62663e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39297 | 0.39297 | 0.39297 | 0.0 | 79.29 Neigh | 0.040308 | 0.040308 | 0.040308 | 0.0 | 8.13 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 3.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04537 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 101 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 : 1412157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412157 -389.17844 -389.17844 -57.606187 175.86855 40.415943 -389.10305 -389.17844 0 1412200 -389.18051 -389.18051 -133.86364 -189.4681 -86.33711 -125.78569 -389.18051 0 1412300 -389.18059 -389.18059 7.060947 6.7782615 5.3032136 9.1013658 -389.18059 0 1412400 -389.1806 -389.1806 -0.88467044 -1.9433541 2.1186979 -2.8293552 -389.1806 0 1412500 -389.1806 -389.1806 -0.095016445 1.2867629 -0.41834268 -1.1534695 -389.1806 0 1412600 -389.1806 -389.1806 0.010042081 -0.40899507 0.75302762 -0.31390631 -389.1806 0 1412700 -389.1806 -389.1806 0.00016145804 -0.00018999307 0.00015665102 0.00051771616 -389.1806 0 1412800 -389.1806 -389.1806 0.00013995105 0.00010279889 0.00024761437 6.9439892e-05 -389.1806 0 1412831 -389.1806 -389.1806 -4.4596843e-05 1.4059085e-05 0.00011065066 -0.00025850027 -389.1806 0 Loop time of 0.533104 on 1 procs for 674 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 = -389.178444606 -389.180602813 -389.180602813 Force two-norm initial, final = 0.546829 3.43671e-07 Force max component initial, final = 0.471007 3.12938e-07 Final line search alpha, max atom move = 1 3.12938e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43321 | 0.43321 | 0.43321 | 0.0 | 81.26 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 5.99 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.21 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05005 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1412831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412831 -389.23932 -389.23932 -112.83649 133.65818 15.211847 -487.37951 -389.23932 0 1412900 -389.24247 -389.24247 -10.98829 -47.912949 -4.7074558 19.655534 -389.24247 0 1413000 -389.24256 -389.24256 -1.1762626 0.33769522 -1.711861 -2.1546219 -389.24256 0 1413100 -389.24256 -389.24256 -0.41783285 -0.2531519 -0.495832 -0.50451465 -389.24256 0 1413200 -389.24256 -389.24256 1.4670516 0.15976031 1.8166891 2.4247055 -389.24256 0 1413300 -389.24257 -389.24257 -0.30506318 -0.57267599 0.18826953 -0.53078308 -389.24257 0 1413400 -389.24257 -389.24257 -0.016411018 -0.01061569 -0.004516339 -0.034101024 -389.24257 0 1413500 -389.24257 -389.24257 -0.0012415202 0.0015050485 -0.0032745554 -0.0019550538 -389.24257 0 1413600 -389.24257 -389.24257 -7.7962861e-07 1.941389e-06 -3.6396248e-06 -6.4065008e-07 -389.24257 0 1413624 -389.24257 -389.24257 -3.9137041e-05 -7.8031442e-05 -7.4339254e-05 3.4959574e-05 -389.24257 0 Loop time of 0.571622 on 1 procs for 793 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 = -389.239323136 -389.242565108 -389.242565108 Force two-norm initial, final = 0.645751 1.4518e-07 Force max component initial, final = 0.589854 9.4404e-08 Final line search alpha, max atom move = 1 9.4404e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46731 | 0.46731 | 0.46731 | 0.0 | 81.75 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 5.84 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 3.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05177 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1413624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413624 -389.30758 -389.30758 -213.63229 35.593921 -23.891359 -652.59945 -389.30758 0 1413700 -389.31257 -389.31257 8.7413211 25.578281 18.265889 -17.620207 -389.31257 0 1413800 -389.3127 -389.3127 0.081468606 1.1739827 -0.30997821 -0.61959864 -389.3127 0 1413900 -389.31271 -389.31271 -1.0296451 0.1204894 -2.817391 -0.39203357 -389.31271 0 1414000 -389.31271 -389.31271 0.8392183 1.2541347 -0.88479126 2.1483114 -389.31271 0 1414100 -389.31271 -389.31271 0.058402947 0.13010215 -0.076779256 0.12188594 -389.31271 0 1414200 -389.31271 -389.31271 0.013671389 0.018718777 0.0011958465 0.021099545 -389.31271 0 1414300 -389.31271 -389.31271 -5.0158309e-05 -4.3997741e-05 4.4911804e-05 -0.00015138899 -389.31271 0 1414400 -389.31271 -389.31271 4.2084952e-07 5.1422917e-07 4.5477477e-07 2.9354461e-07 -389.31271 0 Loop time of 0.61135 on 1 procs for 776 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 = -389.307579728 -389.312707086 -389.312707086 Force two-norm initial, final = 0.828742 9.07993e-10 Force max component initial, final = 0.789591 6.21875e-10 Final line search alpha, max atom move = 1 6.21875e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48742 | 0.48742 | 0.48742 | 0.0 | 79.73 Neigh | 0.04692 | 0.04692 | 0.04692 | 0.0 | 7.67 Comm | 0.021469 | 0.021469 | 0.021469 | 0.0 | 3.51 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.13 Other | | 0.05462 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1414400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414400 -389.38538 -389.38538 -306.06628 -29.246725 -49.058551 -839.89358 -389.38538 0 1414500 -389.39276 -389.39276 2.2271737 85.98182 -41.359159 -37.941139 -389.39276 0 1414600 -389.39286 -389.39286 3.925322 3.3762898 2.7157229 5.6839534 -389.39286 0 1414700 -389.39286 -389.39286 0.91496662 0.3860272 0.34225649 2.0166162 -389.39286 0 1414800 -389.39286 -389.39286 3.0294942 2.5701566 5.0947352 1.4235908 -389.39286 0 1414900 -389.39286 -389.39286 0.29764129 0.38680107 0.10467265 0.40145015 -389.39286 0 1415000 -389.39286 -389.39286 0.26781829 0.3697487 0.35374288 0.079963276 -389.39286 0 1415100 -389.39286 -389.39286 0.16324853 0.099939815 0.12050196 0.2693038 -389.39286 0 1415200 -389.39286 -389.39286 6.8873854e-06 6.2344278e-06 -4.1732938e-06 1.8601022e-05 -389.39286 0 1415300 -389.39286 -389.39286 -5.525503e-07 5.5667047e-06 2.1509236e-06 -9.3752793e-06 -389.39286 0 1415400 -389.39286 -389.39286 2.4982203e-09 5.7148406e-09 2.0852202e-09 -3.0539985e-10 -389.39286 0 1415417 -389.39286 -389.39286 1.7327508e-08 2.9439282e-08 6.5035331e-09 1.6039708e-08 -389.39286 0 Loop time of 0.739602 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 = -389.38537952 -389.392863372 -389.392863372 Force two-norm initial, final = 1.05626 4.1374e-11 Force max component initial, final = 1.01575 3.5581e-11 Final line search alpha, max atom move = 1 3.5581e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5983 | 0.5983 | 0.5983 | 0.0 | 80.90 Neigh | 0.04958 | 0.04958 | 0.04958 | 0.0 | 6.70 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.27 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.13 Other | | 0.06645 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 137 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 : 1415417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415417 -389.47273 -389.47273 -343.0309 -30.585471 -45.916584 -952.59065 -389.47273 0 1415500 -389.48127 -389.48127 8.7570063 16.720837 3.4593852 6.0907968 -389.48127 0 1415600 -389.48143 -389.48143 -8.7292724 -14.067399 -4.2568173 -7.8636013 -389.48143 0 1415700 -389.48146 -389.48146 -22.786463 -36.552764 -17.742324 -14.064301 -389.48146 0 1415800 -389.48146 -389.48146 0.26862167 0.39774594 0.1940914 0.21402768 -389.48146 0 1415900 -389.48146 -389.48146 -0.12171538 -0.0092286139 -0.099576046 -0.25634148 -389.48146 0 1416000 -389.48146 -389.48146 0.0032790866 0.0024363041 0.0034353006 0.0039656552 -389.48146 0 1416100 -389.48146 -389.48146 -0.00012471017 -0.000115696 -0.00015730403 -0.00010113046 -389.48146 0 1416200 -389.48146 -389.48146 4.2820398e-09 3.5941027e-08 1.7915685e-07 -2.0225175e-07 -389.48146 0 1416295 -389.48146 -389.48146 2.1197032e-09 7.2447123e-09 5.600524e-09 -6.4861267e-09 -389.48146 0 Loop time of 0.730192 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472728452 -389.481462338 -389.481462338 Force two-norm initial, final = 1.19161 2.1373e-11 Force max component initial, final = 1.15136 8.75034e-12 Final line search alpha, max atom move = 1 8.75034e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.569 | 0.569 | 0.569 | 0.0 | 77.93 Neigh | 0.068948 | 0.068948 | 0.068948 | 0.0 | 9.44 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 3.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.12 Other | | 0.06675 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 188 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 : 1416295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416295 -389.5624 -389.5624 -307.57511 0.61660396 -16.652332 -906.68962 -389.5624 0 1416300 -389.56688 -389.56688 -288.13771 -205.27329 -231.67637 -427.46347 -389.56688 0 1416400 -389.56984 -389.56984 9.6143483 38.358228 -17.852786 8.3376033 -389.56984 0 1416500 -389.5699 -389.5699 0.12045996 2.215416 -1.7060153 -0.14802079 -389.5699 0 1416600 -389.56991 -389.56991 0.25033288 1.3507308 -2.1271605 1.5274283 -389.56991 0 1416700 -389.56991 -389.56991 0.48891911 0.18391563 0.6860732 0.5967685 -389.56991 0 1416800 -389.56991 -389.56991 0.026992221 0.023759363 0.069179944 -0.011962646 -389.56991 0 1416900 -389.56991 -389.56991 0.022362034 -0.0048656689 0.058472417 0.013479353 -389.56991 0 1416923 -389.56991 -389.56991 -0.0052337098 -0.013168373 -0.0060366759 0.0035039193 -389.56991 0 Loop time of 0.468194 on 1 procs for 628 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562403716 -389.569906716 -389.569906716 Force two-norm initial, final = 1.13287 1.86799e-05 Force max component initial, final = 1.09519 1.58963e-05 Final line search alpha, max atom move = 1 1.58963e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37052 | 0.37052 | 0.37052 | 0.0 | 79.14 Neigh | 0.039088 | 0.039088 | 0.039088 | 0.0 | 8.35 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 3.30 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04246 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 116 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 : 1416923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416923 -389.6403 -389.6403 -242.30143 -0.58867826 15.476522 -741.79213 -389.6403 0 1417000 -389.64517 -389.64517 -20.387666 -19.731847 -27.221708 -14.209443 -389.64517 0 1417100 -389.64523 -389.64523 0.47359999 1.3615883 -1.9310392 1.990251 -389.64523 0 1417200 -389.64524 -389.64524 -2.8201366 -2.1448803 -2.1416909 -4.1738387 -389.64524 0 1417300 -389.64524 -389.64524 -0.24665859 -0.43624604 -0.095256716 -0.208473 -389.64524 0 1417400 -389.64524 -389.64524 -0.00013713032 0.00095243164 -0.0017655384 0.00040171584 -389.64524 0 1417500 -389.64524 -389.64524 7.1189938e-06 0.00010628288 7.4117685e-05 -0.00015904358 -389.64524 0 1417600 -389.64524 -389.64524 2.9130232e-05 9.4576647e-06 4.4918682e-05 3.3014348e-05 -389.64524 0 1417700 -389.64524 -389.64524 -3.0651377e-07 2.3615115e-07 -1.2879179e-08 -1.1428133e-06 -389.64524 0 1417795 -389.64524 -389.64524 9.2544057e-09 1.6425223e-09 1.253861e-08 1.3582085e-08 -389.64524 0 Loop time of 0.641848 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640297165 -389.645238742 -389.645238742 Force two-norm initial, final = 0.928991 2.35332e-11 Force max component initial, final = 0.895552 1.63989e-11 Final line search alpha, max atom move = 1 1.63989e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52626 | 0.52626 | 0.52626 | 0.0 | 81.99 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 5.21 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.26 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.12 Other | | 0.06036 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1417795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417795 -389.69354 -389.69354 -187.88912 -64.677821 28.253669 -527.24321 -389.69354 0 1417800 -389.69511 -389.69511 19.59026 -6.1503822 92.642385 -27.721223 -389.69511 0 1417900 -389.69594 -389.69594 -2.3232548 -2.4346293 -2.0788987 -2.4562366 -389.69594 0 1418000 -389.69595 -389.69595 0.21549095 0.25304719 -0.019098579 0.41252424 -389.69595 0 1418100 -389.69595 -389.69595 -0.096287942 -0.058059706 -0.27029131 0.039487189 -389.69595 0 1418146 -389.69595 -389.69595 -0.050785006 -0.046624156 -0.058007907 -0.047722954 -389.69595 0 Loop time of 0.284955 on 1 procs for 351 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 = -389.693543756 -389.695950681 -389.695950681 Force two-norm initial, final = 0.665855 0.00016531 Force max component initial, final = 0.636297 6.99869e-05 Final line search alpha, max atom move = 1 6.99869e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21884 | 0.21884 | 0.21884 | 0.0 | 76.80 Neigh | 0.030423 | 0.030423 | 0.030423 | 0.0 | 10.68 Comm | 0.009901 | 0.009901 | 0.009901 | 0.0 | 3.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.12 Other | | 0.02537 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418146 -389.71454 -389.71454 -138.85441 -158.01823 30.648974 -289.19397 -389.71454 0 1418200 -389.71511 -389.71511 4.6286833 4.4948993 5.3079487 4.0832018 -389.71511 0 1418300 -389.71515 -389.71515 -0.021237662 1.0106969 1.085576 -2.1599859 -389.71515 0 1418400 -389.71515 -389.71515 0.0052088087 -0.0016269822 0.0032350836 0.014018325 -389.71515 0 1418500 -389.71515 -389.71515 1.871006e-06 -7.9498642e-05 -3.500053e-05 0.00012011219 -389.71515 0 1418600 -389.71515 -389.71515 3.6860964e-08 -2.2388547e-07 -7.6102745e-07 1.0954958e-06 -389.71515 0 1418700 -389.71515 -389.71515 8.4444549e-09 1.2824588e-08 6.3015916e-09 6.2071847e-09 -389.71515 0 1418714 -389.71515 -389.71515 6.0176607e-09 1.7001941e-08 2.4596111e-10 8.0507973e-10 -389.71515 0 Loop time of 0.426159 on 1 procs for 568 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 = -389.714537577 -389.715146007 -389.715146007 Force two-norm initial, final = 0.408487 2.25794e-11 Force max component initial, final = 0.34892 2.0511e-11 Final line search alpha, max atom move = 1 2.0511e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 82.35 Neigh | 0.020673 | 0.020673 | 0.020673 | 0.0 | 4.85 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.12 Other | | 0.04031 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1418714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418714 -389.7013 -389.7013 -71.637939 -230.23209 42.690579 -27.372311 -389.7013 0 1418800 -389.70133 -389.70133 -0.034199562 -0.39289379 -0.61254649 0.90284159 -389.70133 0 1418900 -389.70133 -389.70133 -0.48147866 -0.58740916 -0.4913105 -0.36571634 -389.70133 0 1419000 -389.70133 -389.70133 -0.14286199 -0.069438256 -0.028171212 -0.3309765 -389.70133 0 1419100 -389.70133 -389.70133 -0.025869916 0.10504171 -0.12637959 -0.056271872 -389.70133 0 1419200 -389.70133 -389.70133 4.3435381e-05 -0.00030046571 0.002158439 -0.0017276671 -389.70133 0 1419300 -389.70133 -389.70133 5.4581603e-06 -4.2346398e-05 3.110736e-05 2.7613519e-05 -389.70133 0 1419400 -389.70133 -389.70133 3.2504581e-08 -1.5290925e-08 -2.7400011e-07 3.8680477e-07 -389.70133 0 1419500 -389.70133 -389.70133 1.0617383e-08 1.4203429e-08 4.0761292e-10 1.7241107e-08 -389.70133 0 1419510 -389.70133 -389.70133 3.7984679e-08 3.6376972e-08 4.9327267e-08 2.8249796e-08 -389.70133 0 Loop time of 0.562536 on 1 procs for 796 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.701297134 -389.701333219 -389.701333219 Force two-norm initial, final = 0.285066 8.22709e-11 Force max component initial, final = 0.277733 5.94962e-11 Final line search alpha, max atom move = 1 5.94962e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48733 | 0.48733 | 0.48733 | 0.0 | 86.63 Neigh | 0.0021493 | 0.0021493 | 0.0021493 | 0.0 | 0.38 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.13 Other | | 0.05522 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1419510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419510 -389.65782 -389.65782 18.043264 -257.48369 64.449436 247.16405 -389.65782 0 1419600 -389.65864 -389.65864 1.2108673 1.2190837 1.5757351 0.83778303 -389.65864 0 1419700 -389.65864 -389.65864 -0.74076788 -0.42175531 -1.0216762 -0.77887216 -389.65864 0 1419800 -389.65864 -389.65864 -0.22491527 -0.24486219 0.2585567 -0.68844033 -389.65864 0 1419900 -389.65864 -389.65864 -0.42913859 -0.052676129 -0.64698716 -0.58775248 -389.65864 0 1420000 -389.65864 -389.65864 -0.034785788 -0.059543855 -0.037514295 -0.0072992152 -389.65864 0 1420100 -389.65864 -389.65864 -0.012991944 -0.026532595 -0.017597586 0.0051543489 -389.65864 0 1420200 -389.65864 -389.65864 -0.02869707 -0.094213532 0.011896764 -0.0037744427 -389.65864 0 1420300 -389.65864 -389.65864 0.00079535105 0.003714475 0.0029506138 -0.0042790357 -389.65864 0 1420400 -389.65864 -389.65864 7.9750592e-06 2.0549512e-05 4.3578226e-05 -4.020256e-05 -389.65864 0 1420500 -389.65864 -389.65864 1.3273194e-07 -6.8395889e-09 3.9370442e-08 3.6566496e-07 -389.65864 0 1420509 -389.65864 -389.65864 -5.4413122e-08 -6.0061e-08 -2.5397148e-08 -7.7781219e-08 -389.65864 0 Loop time of 0.700157 on 1 procs for 999 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 = -389.657824679 -389.658644278 -389.658644278 Force two-norm initial, final = 0.453002 1.26235e-10 Force max component initial, final = 0.310585 9.38131e-11 Final line search alpha, max atom move = 1 9.38131e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59485 | 0.59485 | 0.59485 | 0.0 | 84.96 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 2.28 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.13 Other | | 0.06676 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1420509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420509 -389.59373 -389.59373 116.91559 -234.18083 87.518036 497.40957 -389.59373 0 1420600 -389.59616 -389.59616 -0.99718116 -0.96959914 -1.7511296 -0.27081472 -389.59616 0 1420700 -389.59617 -389.59617 -0.98561377 -3.0009903 -0.44541323 0.48956222 -389.59617 0 1420800 -389.59617 -389.59617 0.0048685919 -0.024277258 0.011259776 0.027623258 -389.59617 0 1420900 -389.59617 -389.59617 0.00059487623 0.0028421258 0.0057455959 -0.0068030931 -389.59617 0 1420905 -389.59617 -389.59617 -0.0013937133 0.0040359492 -0.028082887 0.019865798 -389.59617 0 Loop time of 0.297646 on 1 procs for 396 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59373455 -389.596171725 -389.596171725 Force two-norm initial, final = 0.699571 4.19714e-05 Force max component initial, final = 0.600026 3.38803e-05 Final line search alpha, max atom move = 1 3.38803e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24363 | 0.24363 | 0.24363 | 0.0 | 81.85 Neigh | 0.016916 | 0.016916 | 0.016916 | 0.0 | 5.68 Comm | 0.0094697 | 0.0094697 | 0.0094697 | 0.0 | 3.18 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.12 Other | | 0.02721 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1420905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420905 -389.64567 -389.64567 -230.33587 -60.360838 -73.819867 -556.8269 -389.64567 0 1421000 -389.64825 -389.64825 -5.9375954 -5.4398689 -11.522963 -0.8499544 -389.64825 0 1421100 -389.64829 -389.64829 -2.5773122 -0.54650106 1.4934796 -8.6789152 -389.64829 0 1421200 -389.64829 -389.64829 -0.052772528 0.34507851 -0.69617753 0.19278143 -389.64829 0 1421300 -389.64829 -389.64829 0.12261928 0.52000713 -0.081876226 -0.070273067 -389.64829 0 1421400 -389.64829 -389.64829 -0.00032362701 6.7155191e-05 -0.0075870164 0.0065489801 -389.64829 0 1421500 -389.64829 -389.64829 -1.7522358e-05 -1.8856835e-05 5.8450152e-05 -9.216039e-05 -389.64829 0 1421600 -389.64829 -389.64829 -3.5151172e-06 -2.6201948e-05 6.6696781e-06 8.9869186e-06 -389.64829 0 1421700 -389.64829 -389.64829 5.098238e-09 2.1864997e-09 3.5727894e-08 -2.261968e-08 -389.64829 0 1421800 -389.64829 -389.64829 4.6180585e-09 -2.2791002e-09 1.264102e-08 3.492256e-09 -389.64829 0 1421806 -389.64829 -389.64829 8.2839726e-09 4.5091255e-08 -5.3614864e-09 -1.487785e-08 -389.64829 0 Loop time of 0.698689 on 1 procs for 901 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 = -389.64566922 -389.648294247 -389.648294247 Force two-norm initial, final = 0.70613 5.92352e-11 Force max component initial, final = 0.671836 5.43864e-11 Final line search alpha, max atom move = 1 5.43864e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56299 | 0.56299 | 0.56299 | 0.0 | 80.58 Neigh | 0.048263 | 0.048263 | 0.048263 | 0.0 | 6.91 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 3.21 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.06399 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 133 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 : 1421806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421806 -389.57938 -389.57938 178.80197 -198.4982 134.84422 600.05989 -389.57938 0 1421900 -389.58254 -389.58254 -6.1463305 -3.2811554 -17.880056 2.7222202 -389.58254 0 1422000 -389.58257 -389.58257 1.0025149 1.2466599 1.9850881 -0.2242035 -389.58257 0 1422100 -389.58257 -389.58257 0.025765771 0.16442909 -0.16608914 0.078957359 -389.58257 0 1422200 -389.58257 -389.58257 -0.00061231682 0.0063831893 0.0050799759 -0.013300116 -389.58257 0 1422264 -389.58257 -389.58257 -1.9910648e-05 -5.6626581e-05 -0.0001550693 0.00015196393 -389.58257 0 Loop time of 0.369485 on 1 procs for 458 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 = -389.579383809 -389.582569649 -389.582569649 Force two-norm initial, final = 0.810175 2.94421e-07 Force max component initial, final = 0.723763 1.87073e-07 Final line search alpha, max atom move = 1 1.87073e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29802 | 0.29802 | 0.29802 | 0.0 | 80.66 Neigh | 0.024727 | 0.024727 | 0.024727 | 0.0 | 6.69 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 3.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.12 Other | | 0.03433 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1422264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422264 -389.51143 -389.51143 239.74792 -117.93798 139.09296 698.08877 -389.51143 0 1422300 -389.51526 -389.51526 -44.547675 -34.82286 -80.815582 -18.004583 -389.51526 0 1422400 -389.51546 -389.51546 -1.254981 -0.51216468 -0.56103811 -2.6917401 -389.51546 0 1422500 -389.51546 -389.51546 -0.45546574 -0.44733781 -0.53715883 -0.38190059 -389.51546 0 1422600 -389.51546 -389.51546 -0.27046291 -0.41380845 0.25819499 -0.65577527 -389.51546 0 1422700 -389.51546 -389.51546 -0.00010092544 -0.00028563934 -0.00064514916 0.00062801217 -389.51546 0 1422800 -389.51546 -389.51546 6.3892282e-07 1.0254415e-07 2.9514377e-07 1.5190805e-06 -389.51546 0 1422900 -389.51546 -389.51546 6.6563974e-10 1.7491873e-08 3.9677572e-09 -1.9462711e-08 -389.51546 0 1422950 -389.51546 -389.51546 -1.7603134e-10 2.9651589e-09 -1.6058665e-08 1.2565412e-08 -389.51546 0 Loop time of 0.502184 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511426167 -389.515462335 -389.515462335 Force two-norm initial, final = 0.903784 2.85234e-11 Force max component initial, final = 0.842234 1.93805e-11 Final line search alpha, max atom move = 1 1.93805e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41149 | 0.41149 | 0.41149 | 0.0 | 81.94 Neigh | 0.02851 | 0.02851 | 0.02851 | 0.0 | 5.68 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 3.17 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.12 Other | | 0.04545 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422950 -389.4516 -389.4516 267.02553 -32.682854 133.12831 700.63114 -389.4516 0 1423000 -389.4554 -389.4554 -51.481495 -81.341544 -116.94095 43.83801 -389.4554 0 1423100 -389.4556 -389.4556 -1.2590198 -1.8523696 1.8196861 -3.7443758 -389.4556 0 1423200 -389.4556 -389.4556 0.31301401 0.12115697 0.2434247 0.57446034 -389.4556 0 1423300 -389.4556 -389.4556 0.027128027 0.15463436 0.4790597 -0.55230998 -389.4556 0 1423400 -389.4556 -389.4556 0.0855402 0.073308526 0.095760438 0.087551636 -389.4556 0 1423500 -389.4556 -389.4556 0.0018054689 -0.013487606 0.012461528 0.0064424854 -389.4556 0 1423600 -389.4556 -389.4556 0.0017463613 0.0020951384 0.0018570664 0.0012868792 -389.4556 0 1423700 -389.4556 -389.4556 3.2845017e-05 6.6988328e-06 5.222453e-05 3.9611688e-05 -389.4556 0 1423800 -389.4556 -389.4556 -1.1254084e-08 -9.1705146e-08 2.4456976e-08 3.348592e-08 -389.4556 0 1423862 -389.4556 -389.4556 -1.8142481e-09 -1.6985481e-08 2.8795451e-09 8.6631913e-09 -389.4556 0 Loop time of 0.701516 on 1 procs for 912 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 = -389.451602343 -389.455601597 -389.455601597 Force two-norm initial, final = 0.893489 2.45023e-11 Force max component initial, final = 0.845615 2.05093e-11 Final line search alpha, max atom move = 1 2.05093e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57868 | 0.57868 | 0.57868 | 0.0 | 82.49 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 4.80 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 3.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.11 Other | | 0.06538 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1423862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423862 -389.40505 -389.40505 260.01047 23.680831 113.41847 642.93211 -389.40505 0 1423900 -389.40803 -389.40803 -22.759108 -44.025953 -71.133461 46.882091 -389.40803 0 1424000 -389.40837 -389.40837 0.78885808 1.6441951 -0.44486945 1.1672486 -389.40837 0 1424100 -389.40837 -389.40837 -0.10437519 -0.12625966 0.2845986 -0.47146452 -389.40837 0 1424200 -389.40837 -389.40837 -0.15348861 0.043416652 0.015046578 -0.51892907 -389.40837 0 1424300 -389.40837 -389.40837 -0.26557797 -0.30743722 -0.21631339 -0.27298332 -389.40837 0 1424400 -389.40837 -389.40837 0.00014254219 -0.0010785597 0.0015039092 2.2770386e-06 -389.40837 0 1424475 -389.40837 -389.40837 -3.2378733e-05 1.2272124e-05 3.294162e-05 -0.00014234994 -389.40837 0 Loop time of 0.492129 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405052419 -389.408374107 -389.408374107 Force two-norm initial, final = 0.815909 1.80611e-07 Force max component initial, final = 0.776299 1.71885e-07 Final line search alpha, max atom move = 1 1.71885e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39626 | 0.39626 | 0.39626 | 0.0 | 80.52 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 6.73 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 3.28 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.12 Other | | 0.04588 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1424475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424475 -389.37307 -389.37307 211.52489 17.613385 79.23094 537.73035 -389.37307 0 1424500 -389.37499 -389.37499 2.9766782 2.9975324 9.9990189 -4.0665166 -389.37499 0 1424600 -389.37532 -389.37532 2.0328379 1.3360175 -0.093700795 4.856197 -389.37532 0 1424700 -389.37533 -389.37533 1.7992997 4.4889896 0.88498991 0.023919441 -389.37533 0 1424800 -389.37533 -389.37533 0.093659794 0.16292593 0.12551857 -0.0074651148 -389.37533 0 1424900 -389.37533 -389.37533 -0.075611184 -0.085869975 -0.081089541 -0.059874037 -389.37533 0 1425000 -389.37533 -389.37533 -0.0096599986 -0.025495883 0.014874316 -0.018358429 -389.37533 0 1425100 -389.37533 -389.37533 -0.074122069 -0.046723045 -0.08246225 -0.093180912 -389.37533 0 1425200 -389.37533 -389.37533 0.2317237 0.25783491 0.19124291 0.24609328 -389.37533 0 1425300 -389.37533 -389.37533 0.00037195642 0.0033074044 -0.0001991908 -0.0019923443 -389.37533 0 1425400 -389.37533 -389.37533 -1.045868e-06 1.9258012e-06 2.3367911e-05 -2.8431316e-05 -389.37533 0 1425464 -389.37533 -389.37533 -4.4257562e-06 7.4202686e-06 -1.1571434e-06 -1.9540394e-05 -389.37533 0 Loop time of 0.745465 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 = -389.373069808 -389.375331188 -389.375331188 Force two-norm initial, final = 0.677328 2.53649e-08 Force max component initial, final = 0.649543 2.3604e-08 Final line search alpha, max atom move = 1 2.3604e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62397 | 0.62397 | 0.62397 | 0.0 | 83.70 Neigh | 0.027221 | 0.027221 | 0.027221 | 0.0 | 3.65 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 3.09 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.12 Other | | 0.07015 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1425464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425464 -389.35409 -389.35409 163.07331 21.845875 47.666808 419.70726 -389.35409 0 1425500 -389.35526 -389.35526 7.6386032 11.439736 0.47730419 10.998769 -389.35526 0 1425600 -389.3554 -389.3554 -0.59026319 -0.45463869 -0.6692395 -0.64691136 -389.3554 0 1425700 -389.3554 -389.3554 0.74022007 3.3707455 0.59758971 -1.747675 -389.3554 0 1425800 -389.3554 -389.3554 0.15600173 0.92786117 -0.0062611908 -0.45359479 -389.3554 0 1425900 -389.3554 -389.3554 0.070872497 -0.17148342 0.28001269 0.10408822 -389.3554 0 1426000 -389.3554 -389.3554 2.1436784e-05 -0.00070889326 -0.0016715329 0.0024447365 -389.3554 0 1426100 -389.3554 -389.3554 3.1036086e-05 0.0023304953 -0.0017358362 -0.00050155089 -389.3554 0 1426200 -389.3554 -389.3554 3.3818306e-07 -1.2459266e-07 1.8072776e-07 9.5841408e-07 -389.3554 0 1426300 -389.3554 -389.3554 2.2236785e-07 6.1542483e-07 3.8376229e-07 -3.3208356e-07 -389.3554 0 1426341 -389.3554 -389.3554 -9.1181018e-09 -1.6857667e-08 -2.3326769e-09 -8.1639617e-09 -389.3554 0 Loop time of 0.646566 on 1 procs for 877 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 = -389.354088857 -389.355398316 -389.355398316 Force two-norm initial, final = 0.524839 2.38887e-11 Force max component initial, final = 0.507155 2.03752e-11 Final line search alpha, max atom move = 1 2.03752e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53961 | 0.53961 | 0.53961 | 0.0 | 83.46 Neigh | 0.025786 | 0.025786 | 0.025786 | 0.0 | 3.99 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 3.09 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06023 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1426341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426341 -389.34584 -389.34584 127.00073 52.916977 28.551564 299.53364 -389.34584 0 1426400 -389.34641 -389.34641 5.2578067 5.1580252 3.1078654 7.5075296 -389.34641 0 1426500 -389.34645 -389.34645 2.2699759 3.226604 1.3704645 2.212859 -389.34645 0 1426600 -389.34645 -389.34645 -0.16401409 0.11470029 -0.036046064 -0.5706965 -389.34645 0 1426700 -389.34645 -389.34645 0.039384081 -0.026795796 0.086714167 0.058233873 -389.34645 0 1426800 -389.34645 -389.34645 0.010967536 0.025163919 -0.031794099 0.039532789 -389.34645 0 1426880 -389.34645 -389.34645 0.00084359356 -0.0014405387 0.0011496253 0.0028216941 -389.34645 0 Loop time of 0.40386 on 1 procs for 539 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 = -389.345839276 -389.346447224 -389.346447224 Force two-norm initial, final = 0.376967 4.12784e-06 Force max component initial, final = 0.362042 3.4106e-06 Final line search alpha, max atom move = 1 3.4106e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3355 | 0.3355 | 0.3355 | 0.0 | 83.07 Neigh | 0.01789 | 0.01789 | 0.01789 | 0.0 | 4.43 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 3.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.12 Other | | 0.03722 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1426880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426880 -389.34533 -389.34533 70.211729 35.882618 13.269125 161.48344 -389.34533 0 1426900 -389.34544 -389.34544 -14.000507 -21.825876 -12.287659 -7.8879854 -389.34544 0 1427000 -389.34546 -389.34546 0.32693158 0.57704793 0.29698548 0.10676133 -389.34546 0 1427100 -389.34546 -389.34546 0.029254815 -0.10227311 -0.048939073 0.23897663 -389.34546 0 1427200 -389.34546 -389.34546 0.0057807878 -0.015274791 0.0015540698 0.031063085 -389.34546 0 1427270 -389.34546 -389.34546 9.2997022e-06 0.0010831389 -0.001396277 0.00034103718 -389.34546 0 Loop time of 0.287271 on 1 procs for 390 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 = -389.34532725 -389.345464336 -389.345464336 Force two-norm initial, final = 0.202864 4.36719e-06 Force max component initial, final = 0.195223 1.68821e-06 Final line search alpha, max atom move = 1 1.68821e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24475 | 0.24475 | 0.24475 | 0.0 | 85.20 Neigh | 0.0062335 | 0.0062335 | 0.0062335 | 0.0 | 2.17 Comm | 0.0086553 | 0.0086553 | 0.0086553 | 0.0 | 3.01 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.12 Other | | 0.0272 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1427270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427270 -389.35069 -389.35069 4.7993913 -0.35495623 -1.7198399 16.47297 -389.35069 0 1427300 -389.35071 -389.35071 0.080173363 0.77014508 1.7148718 -2.2444968 -389.35071 0 1427400 -389.35071 -389.35071 -0.429782 -0.42144299 -0.31490336 -0.55299964 -389.35071 0 1427500 -389.35071 -389.35071 0.031625352 -0.071410564 0.00057035032 0.16571627 -389.35071 0 1427600 -389.35071 -389.35071 0.0092281508 0.020197985 0.026808736 -0.019322269 -389.35071 0 1427700 -389.35071 -389.35071 -0.0023599779 -0.0023209756 -0.0029154792 -0.0018434789 -389.35071 0 1427800 -389.35071 -389.35071 -3.5103447e-05 -1.6846591e-05 -6.2903837e-05 -2.5559913e-05 -389.35071 0 1427835 -389.35071 -389.35071 5.6177322e-06 1.5409765e-05 1.1281725e-06 3.1525896e-07 -389.35071 0 Loop time of 0.427895 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350694553 -389.350709904 -389.350709904 Force two-norm initial, final = 0.0277603 1.87363e-08 Force max component initial, final = 0.0199169 1.86315e-08 Final line search alpha, max atom move = 1 1.86315e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36974 | 0.36974 | 0.36974 | 0.0 | 86.41 Neigh | 0.0027084 | 0.0027084 | 0.0027084 | 0.0 | 0.63 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 2.95 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.13 Other | | 0.04213 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427835 -389.36322 -389.36322 -46.554522 -6.4604219 -16.27521 -116.92793 -389.36322 0 1427900 -389.36346 -389.36346 2.7896451 -0.4251948 2.4190382 6.3750918 -389.36346 0 1428000 -389.36346 -389.36346 -0.19937842 0.48347288 -2.1542611 1.0726529 -389.36346 0 1428100 -389.36346 -389.36346 1.9099595 0.065728169 2.7485586 2.9155918 -389.36346 0 1428200 -389.36346 -389.36346 -0.12043008 -0.63915876 -0.68995309 0.96782161 -389.36346 0 1428300 -389.36346 -389.36346 -0.015015357 0.037719346 -0.041482395 -0.041283021 -389.36346 0 1428400 -389.36346 -389.36346 -0.03397832 -0.10994727 0.035147144 -0.027134838 -389.36346 0 1428500 -389.36346 -389.36346 -0.0045904501 -0.023392625 0.024408896 -0.014787621 -389.36346 0 1428600 -389.36346 -389.36346 0.00076085121 0.00095356075 0.00086411617 0.00046487671 -389.36346 0 1428700 -389.36346 -389.36346 -4.8702618e-08 3.4311334e-07 -3.692888e-07 -1.1993239e-07 -389.36346 0 1428767 -389.36346 -389.36346 5.7256239e-09 4.9813221e-09 7.6708622e-09 4.5246873e-09 -389.36346 0 Loop time of 0.70423 on 1 procs for 932 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 = -389.363221349 -389.363463836 -389.363463836 Force two-norm initial, final = 0.155144 1.9696e-11 Force max component initial, final = 0.141373 9.27371e-12 Final line search alpha, max atom move = 1 9.27371e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59789 | 0.59789 | 0.59789 | 0.0 | 84.90 Neigh | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.46 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 3.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.12 Other | | 0.0667 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1428767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428767 -389.38513 -389.38513 -74.109467 27.617494 -33.497446 -216.44845 -389.38513 0 1428800 -389.38576 -389.38576 -63.855709 -79.771494 -24.901885 -86.893747 -389.38576 0 1428900 -389.3858 -389.3858 0.22182125 -5.4982046 2.7943503 3.3693181 -389.3858 0 1429000 -389.3858 -389.3858 0.67204425 2.0999267 0.23467116 -0.31846509 -389.3858 0 1429100 -389.3858 -389.3858 0.094838458 -0.25027321 0.6855596 -0.15077102 -389.3858 0 1429200 -389.3858 -389.3858 -8.4528591e-05 -0.011656423 -0.017209736 0.028612573 -389.3858 0 1429300 -389.3858 -389.3858 -4.8509446e-06 0.0001004056 -0.00012303596 8.0775231e-06 -389.3858 0 1429400 -389.3858 -389.3858 -3.3077046e-06 -3.9181677e-06 -3.155484e-06 -2.849462e-06 -389.3858 0 1429500 -389.3858 -389.3858 3.1399329e-08 -1.1569577e-08 -2.3688251e-08 1.2945582e-07 -389.3858 0 1429561 -389.3858 -389.3858 -3.1652514e-09 -5.3360894e-09 -3.2024315e-09 -9.5723349e-10 -389.3858 0 Loop time of 0.624944 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 = -389.385127865 -389.385801062 -389.385801062 Force two-norm initial, final = 0.283753 8.04322e-12 Force max component initial, final = 0.261676 6.45006e-12 Final line search alpha, max atom move = 1 6.45006e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52429 | 0.52429 | 0.52429 | 0.0 | 83.89 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 3.13 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 3.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06087 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1429561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429561 -389.41724 -389.41724 -110.25842 27.290774 -60.565288 -297.50074 -389.41724 0 1429600 -389.4184 -389.4184 -49.315814 -48.521161 -21.509892 -77.916388 -389.4184 0 1429700 -389.41849 -389.41849 0.39678608 -0.065953648 2.697732 -1.4414201 -389.41849 0 1429800 -389.41849 -389.41849 -0.29701571 -0.70453837 -0.24551362 0.059004867 -389.41849 0 1429900 -389.41849 -389.41849 -0.13787345 -0.22375759 -0.26215639 0.072293631 -389.41849 0 1430000 -389.41849 -389.41849 -0.0641687 0.002977587 -0.071534896 -0.12394879 -389.41849 0 1430100 -389.41849 -389.41849 -0.0060160085 -0.0080755481 -0.0049426898 -0.0050297877 -389.41849 0 1430200 -389.41849 -389.41849 -0.00048671541 -0.00040349047 -0.00080720234 -0.0002494534 -389.41849 0 1430259 -389.41849 -389.41849 2.6112845e-05 -0.00011038541 0.00022174415 -3.3020198e-05 -389.41849 0 Loop time of 0.520877 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 = -389.417235903 -389.418493539 -389.418493539 Force two-norm initial, final = 0.391144 3.33455e-07 Force max component initial, final = 0.35961 2.67987e-07 Final line search alpha, max atom move = 1 2.67987e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42777 | 0.42777 | 0.42777 | 0.0 | 82.12 Neigh | 0.027637 | 0.027637 | 0.027637 | 0.0 | 5.31 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 3.19 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.0481 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1430259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430259 -389.45939 -389.45939 -146.9695 13.541996 -88.739899 -365.71059 -389.45939 0 1430300 -389.4612 -389.4612 9.0172807 20.740898 4.7554158 1.555528 -389.4612 0 1430400 -389.4613 -389.4613 1.3454972 -0.075647665 3.4092367 0.70290271 -389.4613 0 1430500 -389.4613 -389.4613 1.301885 1.0455559 1.4162731 1.4438261 -389.4613 0 1430600 -389.4613 -389.4613 1.2775754 0.62288254 1.7517895 1.4580541 -389.4613 0 1430700 -389.4613 -389.4613 -0.1992637 0.055977398 -0.20853324 -0.44523527 -389.4613 0 1430800 -389.4613 -389.4613 -0.01435189 0.19670463 0.10961315 -0.34937345 -389.4613 0 1430900 -389.4613 -389.4613 0.028597143 0.027967484 0.015496013 0.042327931 -389.4613 0 1431000 -389.4613 -389.4613 0.00071771223 0.0039623218 -0.006917325 0.00510814 -389.4613 0 1431100 -389.4613 -389.4613 3.6434839e-08 -5.7267686e-06 5.5498737e-06 2.8619939e-07 -389.4613 0 1431163 -389.4613 -389.4613 3.2290198e-08 4.3958614e-08 4.8016612e-08 4.8953671e-09 -389.4613 0 Loop time of 0.683396 on 1 procs for 904 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45938576 -389.461298278 -389.461298278 Force two-norm initial, final = 0.482938 8.607e-11 Force max component initial, final = 0.441966 5.80153e-11 Final line search alpha, max atom move = 1 5.80153e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56975 | 0.56975 | 0.56975 | 0.0 | 83.37 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 3.78 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 3.06 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.12 Other | | 0.06594 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1431163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431163 -389.50985 -389.50985 -159.29844 44.263767 -103.0441 -419.11499 -389.50985 0 1431200 -389.51209 -389.51209 -2.6079054 16.185161 -3.6917124 -20.317164 -389.51209 0 1431300 -389.51226 -389.51226 9.6614434 -4.0417323 6.2570757 26.768987 -389.51226 0 1431400 -389.51228 -389.51228 -5.0454255 -4.3508125 -5.0812454 -5.7042185 -389.51228 0 1431500 -389.51228 -389.51228 0.18285535 1.1348691 0.38776689 -0.97406992 -389.51228 0 1431600 -389.51228 -389.51228 0.50221856 0.32378824 0.66873677 0.51413067 -389.51228 0 1431700 -389.51228 -389.51228 0.016266171 0.0084055388 0.016577008 0.023815966 -389.51228 0 1431800 -389.51228 -389.51228 -0.0001364338 -0.00033088748 -0.00029011941 0.00021170549 -389.51228 0 1431900 -389.51228 -389.51228 2.3300035e-05 3.8682046e-05 3.0733774e-05 4.8428573e-07 -389.51228 0 1432000 -389.51228 -389.51228 1.3583262e-09 -6.2510239e-10 -3.2763306e-10 5.027714e-09 -389.51228 0 1432087 -389.51228 -389.51228 -4.021591e-11 6.7701497e-10 -2.0112809e-09 1.2136182e-09 -389.51228 0 Loop time of 0.76977 on 1 procs for 924 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 = -389.509852225 -389.512279607 -389.512279607 Force two-norm initial, final = 0.554134 4.06135e-12 Force max component initial, final = 0.506369 2.42942e-12 Final line search alpha, max atom move = 1 2.42942e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61513 | 0.61513 | 0.61513 | 0.0 | 79.91 Neigh | 0.058467 | 0.058467 | 0.058467 | 0.0 | 7.60 Comm | 0.024844 | 0.024844 | 0.024844 | 0.0 | 3.23 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.12 Other | | 0.07022 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 156 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 : 1432087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432087 -389.56456 -389.56456 -155.32209 96.696439 -102.78234 -459.88036 -389.56456 0 1432100 -389.5667 -389.5667 17.950754 37.588681 14.163179 2.1004014 -389.5667 0 1432200 -389.56725 -389.56725 0.72962946 1.5279164 0.095526709 0.56544525 -389.56725 0 1432300 -389.56725 -389.56725 0.0015462438 0.09075479 -0.21606151 0.12994545 -389.56725 0 1432400 -389.56725 -389.56725 -0.071384664 0.37092716 0.14642151 -0.73150266 -389.56725 0 1432500 -389.56725 -389.56725 -0.085805192 -0.56473988 0.24495794 0.062366358 -389.56725 0 1432600 -389.56725 -389.56725 0.0032525329 0.0047613591 0.0039883124 0.0010079272 -389.56725 0 1432700 -389.56725 -389.56725 -0.00015682902 -0.00087003668 0.00053720653 -0.00013765691 -389.56725 0 1432800 -389.56725 -389.56725 4.2562554e-07 -3.4616272e-05 9.6059482e-06 2.62872e-05 -389.56725 0 1432844 -389.56725 -389.56725 -1.0836772e-07 -2.0447297e-07 -4.0810586e-08 -7.9819608e-08 -389.56725 0 Loop time of 0.55826 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 = -389.564560301 -389.567251677 -389.567251677 Force two-norm initial, final = 0.609308 2.15956e-09 Force max component initial, final = 0.555457 5.47372e-10 Final line search alpha, max atom move = 1 5.47372e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46586 | 0.46586 | 0.46586 | 0.0 | 83.45 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 4.13 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.13 Other | | 0.05121 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1432844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432844 -389.61785 -389.61785 -141.11669 138.452 -94.161449 -467.64063 -389.61785 0 1432900 -389.62021 -389.62021 21.973908 23.798158 -43.458504 85.58207 -389.62021 0 1433000 -389.62034 -389.62034 3.3723775 0.61317719 1.2426623 8.2612929 -389.62034 0 1433100 -389.62034 -389.62034 -0.35180073 1.2760445 -2.0056398 -0.32580693 -389.62034 0 1433200 -389.62034 -389.62034 0.647081 0.5497123 1.2059812 0.18554954 -389.62034 0 1433300 -389.62034 -389.62034 0.056732199 0.25239322 0.13083795 -0.21303457 -389.62034 0 1433400 -389.62034 -389.62034 0.0049876442 -0.00091379222 0.0068565157 0.009020209 -389.62034 0 1433500 -389.62034 -389.62034 0.0051717934 0.0089247879 0.00567906 0.00091153237 -389.62034 0 1433600 -389.62034 -389.62034 -1.8473799e-06 -4.0299445e-07 -2.3416762e-06 -2.797469e-06 -389.62034 0 1433700 -389.62034 -389.62034 -3.3000991e-07 -4.4283559e-07 -3.9641925e-07 -1.5077489e-07 -389.62034 0 1433800 -389.62034 -389.62034 1.8134567e-09 -3.389417e-08 2.4001383e-08 1.5333157e-08 -389.62034 0 1433841 -389.62034 -389.62034 7.5618137e-09 7.1086395e-09 6.5817539e-09 8.9950478e-09 -389.62034 0 Loop time of 0.762853 on 1 procs for 997 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617845899 -389.620342485 -389.620342485 Force two-norm initial, final = 0.623499 2.03799e-11 Force max component initial, final = 0.56466 1.08618e-11 Final line search alpha, max atom move = 1 1.08618e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 82.97 Neigh | 0.035062 | 0.035062 | 0.035062 | 0.0 | 4.60 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 3.11 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.12 Other | | 0.07001 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1433841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433841 -389.66225 -389.66225 -103.97481 165.42554 -79.466586 -397.88337 -389.66225 0 1433900 -389.66383 -389.66383 -3.9650778 -4.3538796 -7.2507634 -0.29059047 -389.66383 0 1434000 -389.66387 -389.66387 0.95360469 0.25901716 0.83061442 1.7711825 -389.66387 0 1434100 -389.66387 -389.66387 -0.2574361 1.0930263 0.24473876 -2.1100734 -389.66387 0 1434200 -389.66387 -389.66387 0.10149693 0.43511585 -0.32191703 0.19129197 -389.66387 0 1434256 -389.66387 -389.66387 0.0085060158 0.008227352 0.0092492665 0.0080414289 -389.66387 0 Loop time of 0.343716 on 1 procs for 415 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 = -389.662254123 -389.663867389 -389.663867389 Force two-norm initial, final = 0.545372 2.79076e-05 Force max component initial, final = 0.480294 1.11634e-05 Final line search alpha, max atom move = 1 1.11634e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27296 | 0.27296 | 0.27296 | 0.0 | 79.41 Neigh | 0.028205 | 0.028205 | 0.028205 | 0.0 | 8.21 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 3.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.03083 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 72 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 : 1434256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434256 -389.68864 -389.68864 -44.768435 171.92156 -60.109384 -246.11748 -389.68864 0 1434300 -389.6891 -389.6891 1.5618904 1.1523749 0.98827392 2.5450225 -389.6891 0 1434400 -389.68913 -389.68913 -0.0032721439 0.18181332 0.14792559 -0.33955535 -389.68913 0 1434500 -389.68913 -389.68913 0.18583805 0.65424942 0.011358619 -0.10809389 -389.68913 0 1434600 -389.68913 -389.68913 -0.29117031 -0.17060503 -0.64378357 -0.059122329 -389.68913 0 1434700 -389.68913 -389.68913 -0.044445302 -0.045826909 -0.055982839 -0.031526159 -389.68913 0 1434766 -389.68913 -389.68913 0.033497801 -0.031899098 0.02086185 0.11153065 -389.68913 0 Loop time of 0.394518 on 1 procs for 510 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.688643493 -389.68913472 -389.68913472 Force two-norm initial, final = 0.375581 0.000149921 Force max component initial, final = 0.29703 0.000134612 Final line search alpha, max atom move = 1 0.000134612 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3257 | 0.3257 | 0.3257 | 0.0 | 82.56 Neigh | 0.020309 | 0.020309 | 0.020309 | 0.0 | 5.15 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 3.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.13 Other | | 0.0355 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1434766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434766 -389.68899 -389.68899 22.697269 147.55623 -39.565512 -39.898916 -389.68899 0 1434800 -389.68903 -389.68903 0.26438846 0.33685753 0.14142789 0.31487995 -389.68903 0 1434900 -389.68903 -389.68903 0.065368238 -0.24166645 0.21722938 0.22054178 -389.68903 0 1435000 -389.68903 -389.68903 0.00020684897 -0.00048061309 0.0025272896 -0.0014261296 -389.68903 0 1435100 -389.68903 -389.68903 -2.7516808e-06 4.9645632e-05 -1.3183967e-05 -4.4716707e-05 -389.68903 0 1435113 -389.68903 -389.68903 -1.7687258e-06 -3.6234709e-05 7.9622043e-06 2.2966327e-05 -389.68903 0 Loop time of 0.264692 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.688993207 -389.689030947 -389.689030947 Force two-norm initial, final = 0.192287 5.72533e-08 Force max component initial, final = 0.178062 4.37226e-08 Final line search alpha, max atom move = 1 4.37226e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22837 | 0.22837 | 0.22837 | 0.0 | 86.28 Neigh | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.61 Comm | 0.0077956 | 0.0077956 | 0.0077956 | 0.0 | 2.95 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.13 Other | | 0.02646 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1435113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435113 -389.65955 -389.65955 86.991192 88.920064 -23.569738 195.62325 -389.65955 0 1435200 -389.66041 -389.66041 -1.8386748 0.2081362 -3.6746241 -2.0495364 -389.66041 0 1435300 -389.66042 -389.66042 0.25664546 0.26261474 0.40809731 0.099224315 -389.66042 0 1435400 -389.66042 -389.66042 -0.013111599 -0.0087446179 -0.017104443 -0.013485735 -389.66042 0 1435500 -389.66042 -389.66042 -1.6044805e-05 0.00051038205 0.00038048639 -0.00093900286 -389.66042 0 1435600 -389.66042 -389.66042 1.2300079e-07 6.3495843e-08 -2.3096729e-06 2.6151794e-06 -389.66042 0 1435660 -389.66042 -389.66042 7.1521801e-10 5.2882246e-10 -5.5905789e-09 7.2074104e-09 -389.66042 0 Loop time of 0.403633 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.659551399 -389.660417426 -389.660417426 Force two-norm initial, final = 0.288945 1.74241e-11 Force max component initial, final = 0.236071 8.69778e-12 Final line search alpha, max atom move = 1 8.69778e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33528 | 0.33528 | 0.33528 | 0.0 | 83.07 Neigh | 0.018354 | 0.018354 | 0.018354 | 0.0 | 4.55 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.15 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.11 Other | | 0.03672 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1435660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435660 -389.602 -389.602 144.96869 8.7570319 -15.123444 441.27249 -389.602 0 1435700 -389.60473 -389.60473 2.8503849 -10.358077 9.6138259 9.2954054 -389.60473 0 1435800 -389.60486 -389.60486 -11.705273 -9.1330843 -14.325706 -11.657029 -389.60486 0 1435900 -389.60486 -389.60486 -0.21169834 0.2924309 -1.9948616 1.0673357 -389.60486 0 1436000 -389.60486 -389.60486 0.11712865 0.53265428 0.40239694 -0.58366526 -389.60486 0 1436100 -389.60486 -389.60486 0.17116781 0.35487461 0.098937116 0.059691709 -389.60486 0 1436200 -389.60486 -389.60486 0.0032689287 0.004713906 0.0095102746 -0.0044173946 -389.60486 0 1436300 -389.60486 -389.60486 2.3889183e-05 0.00014114202 -1.7201362e-05 -5.2273112e-05 -389.60486 0 1436400 -389.60486 -389.60486 5.0928983e-07 5.1732376e-07 5.5487355e-07 4.5567218e-07 -389.60486 0 1436405 -389.60486 -389.60486 -1.6106967e-08 -1.6400643e-06 -5.4114386e-07 2.1328873e-06 -389.60486 0 Loop time of 0.575986 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.602003504 -389.604864797 -389.604864797 Force two-norm initial, final = 0.575725 3.86251e-09 Force max component initial, final = 0.532589 2.57417e-09 Final line search alpha, max atom move = 1 2.57417e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46807 | 0.46807 | 0.46807 | 0.0 | 81.26 Neigh | 0.037306 | 0.037306 | 0.037306 | 0.0 | 6.48 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.16 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.12 Other | | 0.05155 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436405 -389.523 -389.523 204.71764 -55.324671 -6.4331812 675.91077 -389.523 0 1436500 -389.5284 -389.5284 -8.2034086 -30.004119 -5.7898425 11.183736 -389.5284 0 1436600 -389.52841 -389.52841 2.0643714 4.9017742 0.22432734 1.0670126 -389.52841 0 1436700 -389.52841 -389.52841 0.55098592 0.81161572 1.9668481 -1.1255061 -389.52841 0 1436800 -389.52841 -389.52841 0.30668973 0.70180438 0.26894007 -0.050675273 -389.52841 0 1436900 -389.52841 -389.52841 0.0075718021 0.0067829506 0.0026934169 0.013239039 -389.52841 0 1436987 -389.52841 -389.52841 0.00023555561 0.00023239015 0.00014728303 0.00032699366 -389.52841 0 Loop time of 0.453315 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 = -389.522996269 -389.528411673 -389.528411673 Force two-norm initial, final = 0.868945 7.91415e-07 Force max component initial, final = 0.81599 3.94732e-07 Final line search alpha, max atom move = 1 3.94732e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3678 | 0.3678 | 0.3678 | 0.0 | 81.14 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 6.67 Comm | 0.014346 | 0.014346 | 0.014346 | 0.0 | 3.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.0403 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1436987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436987 -389.43324 -389.43324 277.02972 -57.874968 18.674805 870.28932 -389.43324 0 1437000 -389.43932 -389.43932 -406.92738 -414.87012 -306.54963 -499.36238 -389.43932 0 1437100 -389.44099 -389.44099 -8.1174855 -7.8749591 -8.5134739 -7.9640234 -389.44099 0 1437200 -389.44103 -389.44103 -1.3155739 -0.81470792 0.29935489 -3.4313687 -389.44103 0 1437300 -389.44103 -389.44103 0.44868991 0.44936957 -0.41477316 1.3114733 -389.44103 0 1437400 -389.44103 -389.44103 -1.0132232 -1.2377212 -0.46191216 -1.3400362 -389.44103 0 1437500 -389.44103 -389.44103 0.0059363126 0.0006559035 -0.0014003848 0.018553419 -389.44103 0 1437600 -389.44103 -389.44103 0.0004081958 -0.0019919381 -0.00026587564 0.0034824011 -389.44103 0 1437657 -389.44103 -389.44103 -0.0038497919 -0.0045439802 -0.0022304408 -0.0047749546 -389.44103 0 Loop time of 0.51225 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 = -389.433243272 -389.441028891 -389.441028891 Force two-norm initial, final = 1.10634 1.03315e-05 Force max component initial, final = 1.05104 5.76629e-06 Final line search alpha, max atom move = 1 5.76629e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41032 | 0.41032 | 0.41032 | 0.0 | 80.10 Neigh | 0.039755 | 0.039755 | 0.039755 | 0.0 | 7.76 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 3.21 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04501 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 109 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 : 1437657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437657 -389.34488 -389.34488 329.284 -16.051364 45.669896 958.23347 -389.34488 0 1437700 -389.35273 -389.35273 -70.719826 18.815867 -133.23339 -97.741958 -389.35273 0 1437800 -389.35362 -389.35362 0.36035294 -6.7736213 12.143144 -4.2884638 -389.35362 0 1437900 -389.35363 -389.35363 0.15295694 -1.8880847 0.65045935 1.6964962 -389.35363 0 1438000 -389.35363 -389.35363 0.039906203 -1.7991707 1.4883638 0.43052552 -389.35363 0 1438100 -389.35363 -389.35363 0.65419749 0.53451614 0.76497203 0.66310429 -389.35363 0 1438200 -389.35363 -389.35363 0.46208365 0.48571745 0.24561109 0.65492242 -389.35363 0 1438300 -389.35363 -389.35363 0.24568933 0.24026178 0.1543615 0.34244472 -389.35363 0 1438400 -389.35363 -389.35363 -0.52869312 -0.037730625 -1.0431444 -0.5052043 -389.35363 0 1438469 -389.35363 -389.35363 -0.00062934103 0.007902187 0.0026603907 -0.012450601 -389.35363 0 Loop time of 0.651996 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 = -389.344882315 -389.353626087 -389.353626087 Force two-norm initial, final = 1.21107 2.1742e-05 Force max component initial, final = 1.15783 1.50437e-05 Final line search alpha, max atom move = 1 1.50437e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53059 | 0.53059 | 0.53059 | 0.0 | 81.38 Neigh | 0.03974 | 0.03974 | 0.03974 | 0.0 | 6.10 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 3.22 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.13 Other | | 0.05966 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 113 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 : 1438469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438469 -389.26572 -389.26572 322.9886 7.6276322 46.523495 914.81468 -389.26572 0 1438500 -389.27287 -389.27287 -54.951371 186.85002 -145.87532 -205.82882 -389.27287 0 1438600 -389.27351 -389.27351 1.0947289 1.971803 13.453832 -12.141449 -389.27351 0 1438700 -389.27352 -389.27352 -0.2131521 -3.4273504 -0.15112215 2.9390162 -389.27352 0 1438800 -389.27352 -389.27352 -0.21582911 -0.38757351 -0.36136801 0.10145418 -389.27352 0 1438900 -389.27352 -389.27352 0.00031339694 -0.003619726 0.0012686575 0.0032912593 -389.27352 0 1439000 -389.27352 -389.27352 -2.7015107e-05 2.0495524e-06 -2.3831388e-05 -5.9263486e-05 -389.27352 0 1439100 -389.27352 -389.27352 -2.9329253e-06 2.8779595e-05 -1.1434993e-05 -2.6143377e-05 -389.27352 0 1439200 -389.27352 -389.27352 -4.0480075e-09 6.7024266e-08 -1.8297127e-08 -6.0871162e-08 -389.27352 0 1439231 -389.27352 -389.27352 -4.210895e-07 -3.7265359e-07 -2.4801479e-07 -6.4260012e-07 -389.27352 0 Loop time of 0.601336 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 = -389.265718718 -389.273518184 -389.273518184 Force two-norm initial, final = 1.15567 9.94514e-10 Force max component initial, final = 1.10601 7.76909e-10 Final line search alpha, max atom move = 1 7.76909e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 79.71 Neigh | 0.047487 | 0.047487 | 0.047487 | 0.0 | 7.90 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 3.28 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.05389 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439231 -389.19719 -389.19719 253.93335 -35.95584 9.2949466 788.46094 -389.19719 0 1439300 -389.20278 -389.20278 -13.53279 19.443196 27.013558 -87.055122 -389.20278 0 1439400 -389.20299 -389.20299 -3.4248578 -4.8216211 -1.4409514 -4.0120009 -389.20299 0 1439500 -389.20299 -389.20299 -0.99261071 -1.7609695 -0.86630577 -0.35055681 -389.20299 0 1439600 -389.20299 -389.20299 -0.01308466 -0.081072312 0.075724865 -0.033906532 -389.20299 0 1439700 -389.20299 -389.20299 -0.015808757 -0.068219068 0.019861591 0.00093120487 -389.20299 0 1439800 -389.20299 -389.20299 -0.03416209 -0.041216665 -0.010885142 -0.050384463 -389.20299 0 1439900 -389.20299 -389.20299 -0.027384767 0.012297094 -0.037858385 -0.05659301 -389.20299 0 1440000 -389.20299 -389.20299 0.00017830851 0.0030453304 0.0011984085 -0.0037088134 -389.20299 0 1440080 -389.20299 -389.20299 5.9278496e-06 4.1925213e-07 1.680425e-06 1.5683872e-05 -389.20299 0 Loop time of 0.624024 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 = -389.197192101 -389.202991633 -389.202991633 Force two-norm initial, final = 0.997034 8.43187e-08 Force max component initial, final = 0.953783 2.07354e-08 Final line search alpha, max atom move = 1 2.07354e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 82.08 Neigh | 0.034883 | 0.034883 | 0.034883 | 0.0 | 5.59 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.05626 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1440080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440080 -389.13715 -389.13715 158.92845 -114.60133 -39.928466 631.31516 -389.13715 0 1440100 -389.14048 -389.14048 -17.790405 7.439138 -7.4211103 -53.389242 -389.14048 0 1440200 -389.14095 -389.14095 -3.2963254 -4.4112695 -0.65992978 -4.8177769 -389.14095 0 1440300 -389.14097 -389.14097 0.77929394 0.79782478 0.021800868 1.5182562 -389.14097 0 1440400 -389.14097 -389.14097 -0.29353575 0.27628874 -0.53981772 -0.61707828 -389.14097 0 1440500 -389.14097 -389.14097 0.2051872 0.21354646 0.20264312 0.19937202 -389.14097 0 1440600 -389.14097 -389.14097 0.089786516 0.033506553 0.19056496 0.045288039 -389.14097 0 1440700 -389.14097 -389.14097 0.034374102 0.040811325 0.052847182 0.0094637986 -389.14097 0 1440800 -389.14097 -389.14097 0.0009255699 -0.014985319 0.025960016 -0.0081979869 -389.14097 0 1440900 -389.14097 -389.14097 -0.00017384004 -0.0014032335 0.00037248714 0.00050922628 -389.14097 0 1440977 -389.14097 -389.14097 1.6402943e-06 -3.0630669e-05 4.6382038e-05 -1.0830486e-05 -389.14097 0 Loop time of 0.657435 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137145721 -389.140967639 -389.140967639 Force two-norm initial, final = 0.812836 6.93728e-08 Force max component initial, final = 0.764025 5.61494e-08 Final line search alpha, max atom move = 1 5.61494e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55011 | 0.55011 | 0.55011 | 0.0 | 83.68 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 3.91 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.07 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.06045 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1440977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440977 -389.08443 -389.08443 100.97373 -129.02863 -66.515593 498.46542 -389.08443 0 1441000 -389.08664 -389.08664 -24.450717 -8.1429559 -16.65748 -48.551714 -389.08664 0 1441100 -389.08692 -389.08692 -0.95790899 -2.8348636 -0.73374203 0.6948787 -389.08692 0 1441200 -389.08693 -389.08693 -0.18127387 -0.19277789 -0.28361961 -0.067424111 -389.08693 0 1441300 -389.08693 -389.08693 0.11598525 0.0022695675 0.26234436 0.083341811 -389.08693 0 1441400 -389.08693 -389.08693 -0.31234145 -0.32229243 -0.2162003 -0.39853163 -389.08693 0 1441500 -389.08693 -389.08693 0.0007261238 0.00046162396 0.00074427158 0.00097247585 -389.08693 0 1441600 -389.08693 -389.08693 2.4548916e-06 -8.6266917e-06 1.0320568e-05 5.6707981e-06 -389.08693 0 1441700 -389.08693 -389.08693 -6.1060875e-08 6.000154e-07 6.7006559e-07 -1.4532636e-06 -389.08693 0 1441800 -389.08693 -389.08693 -3.1852235e-08 -2.5143766e-08 2.4762126e-09 -7.2889151e-08 -389.08693 0 1441833 -389.08693 -389.08693 -1.3072929e-09 1.1151126e-09 4.655513e-11 -5.0835463e-09 -389.08693 0 Loop time of 0.664975 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084429649 -389.086925484 -389.086925484 Force two-norm initial, final = 0.656939 1.24156e-11 Force max component initial, final = 0.603434 6.15363e-12 Final line search alpha, max atom move = 1 6.15363e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54835 | 0.54835 | 0.54835 | 0.0 | 82.46 Neigh | 0.031051 | 0.031051 | 0.031051 | 0.0 | 4.67 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 3.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.13 Other | | 0.06335 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441833 -389.04115 -389.04115 91.994004 -57.219202 -65.753331 398.95454 -389.04115 0 1441900 -389.04278 -389.04278 2.3753779 0.41456755 3.9752491 2.7363169 -389.04278 0 1442000 -389.04282 -389.04282 -0.70129625 0.014051752 -0.57763952 -1.540301 -389.04282 0 1442100 -389.04282 -389.04282 -1.0096687 -1.1093012 -0.65499339 -1.2647115 -389.04282 0 1442200 -389.04282 -389.04282 -1.274341 -2.0450269 -0.81135166 -0.96664457 -389.04282 0 1442300 -389.04282 -389.04282 -0.44652503 -0.35438377 -0.77987513 -0.20531618 -389.04282 0 1442400 -389.04282 -389.04282 0.10044148 0.059207596 0.062619484 0.17949735 -389.04282 0 1442500 -389.04282 -389.04282 -0.04223032 -0.042571735 -0.03501084 -0.049108385 -389.04282 0 1442600 -389.04282 -389.04282 0.0011100233 0.0010610515 0.0012266419 0.0010423766 -389.04282 0 1442634 -389.04282 -389.04282 0.0001778493 6.8219679e-05 0.00039557063 6.9757587e-05 -389.04282 0 Loop time of 0.597729 on 1 procs for 801 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 = -389.041147833 -389.04282499 -389.04282499 Force two-norm initial, final = 0.518553 4.95549e-07 Force max component initial, final = 0.483077 4.7909e-07 Final line search alpha, max atom move = 1 4.7909e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49587 | 0.49587 | 0.49587 | 0.0 | 82.96 Neigh | 0.025839 | 0.025839 | 0.025839 | 0.0 | 4.32 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 3.17 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.0562 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1442634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442634 -389.01046 -389.01046 98.643637 39.243296 -53.802399 310.49001 -389.01046 0 1442700 -389.01149 -389.01149 2.3195476 -4.725614 16.069853 -4.3855958 -389.01149 0 1442800 -389.01152 -389.01152 0.52431888 0.82048049 0.30623071 0.44624544 -389.01152 0 1442900 -389.01152 -389.01152 0.45873934 1.8277262 -0.15506034 -0.29644785 -389.01152 0 1443000 -389.01152 -389.01152 -0.003351862 -0.0017386764 -0.026371216 0.018054307 -389.01152 0 1443100 -389.01152 -389.01152 -4.9845148e-05 -0.00010257566 -4.9177792e-05 2.2180058e-06 -389.01152 0 1443200 -389.01152 -389.01152 -2.015511e-07 3.8165058e-08 1.150173e-07 -7.5783567e-07 -389.01152 0 1443300 -389.01152 -389.01152 -2.6552598e-09 -3.7319142e-09 -2.2843121e-10 -4.0054339e-09 -389.01152 0 1443305 -389.01152 -389.01152 1.1374941e-08 4.8118355e-08 -3.0896309e-08 1.6902778e-08 -389.01152 0 Loop time of 0.513569 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 = -389.01045792 -389.011521479 -389.011521479 Force two-norm initial, final = 0.403718 7.44581e-11 Force max component initial, final = 0.376036 5.82852e-11 Final line search alpha, max atom move = 1 5.82852e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42036 | 0.42036 | 0.42036 | 0.0 | 81.85 Neigh | 0.029087 | 0.029087 | 0.029087 | 0.0 | 5.66 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.19 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.05 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.12 Other | | 0.04688 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443305 -388.99329 -388.99329 88.066494 93.077259 -42.247011 213.36923 -388.99329 0 1443400 -388.99381 -388.99381 -18.94753 -7.598441 -12.742802 -36.501346 -388.99381 0 1443500 -388.99381 -388.99381 0.11648525 0.64062512 0.48741635 -0.77858571 -388.99381 0 1443600 -388.99381 -388.99381 -0.0030636645 -0.0036731739 0.0023047434 -0.0078225629 -388.99381 0 1443700 -388.99381 -388.99381 0.0027938612 0.0045387099 0.0037184866 0.00012438718 -388.99381 0 1443800 -388.99381 -388.99381 1.4415624e-06 6.9331705e-07 2.1199583e-06 1.5114119e-06 -388.99381 0 1443900 -388.99381 -388.99381 9.9843722e-09 -1.1394801e-08 1.5899982e-08 2.5447935e-08 -388.99381 0 1444000 -388.99381 -388.99381 1.4416551e-08 7.7909476e-09 2.0554049e-08 1.4904656e-08 -388.99381 0 1444011 -388.99381 -388.99381 -2.3626523e-09 -2.1166197e-09 -2.2641384e-09 -2.7071987e-09 -388.99381 0 Loop time of 0.488275 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 = -388.993286654 -388.993811762 -388.993811762 Force two-norm initial, final = 0.298882 5.46949e-12 Force max component initial, final = 0.258464 3.27946e-12 Final line search alpha, max atom move = 1 3.27946e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41147 | 0.41147 | 0.41147 | 0.0 | 84.27 Neigh | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.32 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 3.15 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04449 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1444011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444011 -388.98673 -388.98673 46.51566 66.134032 -29.08482 102.49777 -388.98673 0 1444100 -388.98686 -388.98686 -0.96313167 -0.44562236 -0.78560693 -1.6581657 -388.98686 0 1444200 -388.98686 -388.98686 0.03716703 -0.08977048 0.58002409 -0.37875252 -388.98686 0 1444300 -388.98686 -388.98686 -0.27489915 -0.30964943 -0.22473049 -0.29031752 -388.98686 0 1444400 -388.98686 -388.98686 -0.019097704 -0.026362444 -0.02052092 -0.010409748 -388.98686 0 1444500 -388.98686 -388.98686 -0.00073877831 -0.0018813509 0.0026851035 -0.0030200876 -388.98686 0 1444600 -388.98686 -388.98686 -3.5380916e-07 2.027395e-06 -7.4003976e-08 -3.0148185e-06 -388.98686 0 1444700 -388.98686 -388.98686 6.2936615e-07 1.600655e-06 9.0597182e-07 -6.1852837e-07 -388.98686 0 1444753 -388.98686 -388.98686 -1.8618384e-09 1.1171093e-09 -4.5236384e-10 -6.2502607e-09 -388.98686 0 Loop time of 0.538091 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986733272 -388.986860488 -388.986860488 Force two-norm initial, final = 0.157386 3.83181e-11 Force max component initial, final = 0.12418 8.1011e-12 Final line search alpha, max atom move = 1 8.1011e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45936 | 0.45936 | 0.45936 | 0.0 | 85.37 Neigh | 0.011254 | 0.011254 | 0.011254 | 0.0 | 2.09 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 3.01 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.05043 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444753 -388.98722 -388.98722 -5.5485121 2.8411594 -11.555696 -7.931 -388.98722 0 1444800 -388.98722 -388.98722 -0.038321135 0.14863884 -0.17365373 -0.089948517 -388.98722 0 1444900 -388.98722 -388.98722 0.0080021205 0.031460533 -0.012674158 0.0052199868 -388.98722 0 1445000 -388.98722 -388.98722 0.011458752 0.01897619 0.013882473 0.0015175914 -388.98722 0 1445100 -388.98722 -388.98722 -0.0093978864 -0.019705702 -0.0058713454 -0.0026166124 -388.98722 0 1445200 -388.98722 -388.98722 9.4215399e-06 -5.054199e-05 0.00017129732 -9.249071e-05 -388.98722 0 1445300 -388.98722 -388.98722 1.0169273e-09 -2.3448472e-09 -6.9174065e-10 6.0873698e-09 -388.98722 0 1445319 -388.98722 -388.98722 -6.888982e-12 2.572407e-09 -1.1092144e-09 -1.4838595e-09 -388.98722 0 Loop time of 0.379482 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 = -388.987219603 -388.987220372 -388.987220372 Force two-norm initial, final = 0.0175798 8.28144e-12 Force max component initial, final = 0.0140014 3.1168e-12 Final line search alpha, max atom move = 1 3.1168e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33139 | 0.33139 | 0.33139 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.14 Other | | 0.03634 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445319 -388.9952 -388.9952 -55.41862 -54.025385 5.4059765 -117.63645 -388.9952 0 1445400 -388.99537 -388.99537 -9.8334147 -5.6083809 -6.8671523 -17.024711 -388.99537 0 1445500 -388.99538 -388.99538 0.07853883 -1.7145398 1.4392314 0.51092483 -388.99538 0 1445600 -388.99538 -388.99538 0.17100267 -0.20442367 0.99747386 -0.28004216 -388.99538 0 1445700 -388.99538 -388.99538 -0.51011567 -1.0292364 -0.67115753 0.17004694 -388.99538 0 1445800 -388.99538 -388.99538 -0.0033897918 -0.009804391 -0.002969444 0.0026044595 -388.99538 0 1445900 -388.99538 -388.99538 -0.00059419684 -0.00078125419 -0.00046197969 -0.00053935664 -388.99538 0 1446000 -388.99538 -388.99538 -4.6605429e-06 -1.437422e-05 1.9453257e-05 -1.9060666e-05 -388.99538 0 1446100 -388.99538 -388.99538 2.3192541e-08 4.2542989e-08 1.731604e-08 9.7185944e-09 -388.99538 0 1446171 -388.99538 -388.99538 -4.420098e-09 -8.9861892e-09 6.8015999e-09 -1.1075705e-08 -388.99538 0 Loop time of 0.608949 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 = -388.995204512 -388.995376351 -388.995376351 Force two-norm initial, final = 0.16354 2.16835e-11 Force max component initial, final = 0.142532 1.34193e-11 Final line search alpha, max atom move = 1 1.34193e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51523 | 0.51523 | 0.51523 | 0.0 | 84.61 Neigh | 0.017077 | 0.017077 | 0.017077 | 0.0 | 2.80 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.13 Other | | 0.05712 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1446171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446171 -389.0147 -389.0147 -93.43352 -70.428404 17.140744 -227.0129 -389.0147 0 1446200 -389.01526 -389.01526 -33.16744 -72.872261 1.1330414 -27.763102 -389.01526 0 1446300 -389.01533 -389.01533 1.8463935 3.1683913 1.8816498 0.48913929 -389.01533 0 1446400 -389.01533 -389.01533 0.23031887 0.41384764 -0.073886219 0.35099519 -389.01533 0 1446500 -389.01533 -389.01533 0.061081866 -0.063282185 0.083214299 0.16331348 -389.01533 0 1446600 -389.01533 -389.01533 0.13580079 0.2257822 0.027687741 0.15393241 -389.01533 0 1446700 -389.01533 -389.01533 0.00075774035 0.0024240949 -0.00022542757 7.4553686e-05 -389.01533 0 1446800 -389.01533 -389.01533 -7.1684719e-06 3.9195222e-05 1.2999971e-05 -7.3700609e-05 -389.01533 0 1446855 -389.01533 -389.01533 8.0879994e-08 -1.4937351e-06 3.6545046e-05 -3.4808671e-05 -389.01533 0 Loop time of 0.499746 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014695405 -389.01532836 -389.01532836 Force two-norm initial, final = 0.301446 6.16624e-08 Force max component initial, final = 0.275027 4.4265e-08 Final line search alpha, max atom move = 1 4.4265e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41427 | 0.41427 | 0.41427 | 0.0 | 82.90 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 4.51 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 3.16 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.04638 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1446855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446855 -389.04852 -389.04852 -98.585477 -11.872045 27.138394 -311.02278 -389.04852 0 1446900 -389.04962 -389.04962 -50.187182 -76.735539 -3.9405791 -69.885427 -389.04962 0 1447000 -389.04971 -389.04971 -1.0068694 3.2348323 -1.0470715 -5.2083691 -389.04971 0 1447100 -389.04971 -389.04971 -1.3609871 -1.5797145 -0.88444152 -1.6188051 -389.04971 0 1447200 -389.04971 -389.04971 -0.025583868 -0.023284818 -0.098083966 0.044617179 -389.04971 0 1447300 -389.04971 -389.04971 0.0031500856 0.024419514 -0.016717055 0.0017477975 -389.04971 0 1447400 -389.04971 -389.04971 2.681437e-05 0.00018810743 0.00042335286 -0.00053101718 -389.04971 0 1447500 -389.04971 -389.04971 -2.4932585e-06 -2.0507184e-05 8.2278952e-06 4.7995136e-06 -389.04971 0 1447600 -389.04971 -389.04971 6.107395e-07 6.7014645e-07 6.7982559e-07 4.8224646e-07 -389.04971 0 1447698 -389.04971 -389.04971 1.0325073e-08 9.5484489e-09 6.5301631e-09 1.4896607e-08 -389.04971 0 Loop time of 0.632048 on 1 procs for 843 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 = -389.048519935 -389.049712276 -389.049712276 Force two-norm initial, final = 0.397222 2.41369e-11 Force max component initial, final = 0.376731 1.80436e-11 Final line search alpha, max atom move = 1 1.80436e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51447 | 0.51447 | 0.51447 | 0.0 | 81.40 Neigh | 0.037609 | 0.037609 | 0.037609 | 0.0 | 5.95 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 3.24 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.12 Other | | 0.05863 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1447698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447698 -389.09521 -389.09521 -77.072981 90.844092 37.83753 -359.90056 -389.09521 0 1447700 -389.09528 -389.09528 -105.70679 -152.2449 -135.13952 -29.735945 -389.09528 0 1447800 -389.09688 -389.09688 2.333448 0.73108372 4.3502979 1.9189624 -389.09688 0 1447900 -389.09689 -389.09689 0.58599324 0.9409316 0.056267528 0.76078059 -389.09689 0 1448000 -389.09689 -389.09689 -0.10397527 0.084770387 -0.071484582 -0.32521161 -389.09689 0 1448100 -389.09689 -389.09689 -0.44710047 -0.41873722 -0.43826042 -0.48430378 -389.09689 0 1448200 -389.09689 -389.09689 0.00014610918 -0.0017751837 0.0017084124 0.00050509879 -389.09689 0 1448300 -389.09689 -389.09689 -4.5577254e-05 -6.3960871e-05 -9.4619409e-05 2.1848519e-05 -389.09689 0 1448400 -389.09689 -389.09689 -2.5000813e-07 2.0329013e-08 -8.5710545e-07 8.6752046e-08 -389.09689 0 1448420 -389.09689 -389.09689 -8.5252819e-08 2.4248572e-08 2.6694852e-08 -3.0670188e-07 -389.09689 0 Loop time of 0.515435 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095207902 -389.096889936 -389.096889936 Force two-norm initial, final = 0.475422 6.28972e-10 Force max component initial, final = 0.435835 3.71428e-10 Final line search alpha, max atom move = 1 3.71428e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43036 | 0.43036 | 0.43036 | 0.0 | 83.49 Neigh | 0.019871 | 0.019871 | 0.019871 | 0.0 | 3.86 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.13 Other | | 0.04834 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1448420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448420 -389.15074 -389.15074 -68.015533 164.02643 38.342978 -406.41601 -389.15074 0 1448500 -389.15294 -389.15294 -24.351279 -40.064432 -52.138742 19.149337 -389.15294 0 1448600 -389.153 -389.153 -1.3062172 -2.2081531 -1.0599002 -0.65059838 -389.153 0 1448700 -389.153 -389.153 0.040929992 0.076155036 0.030141906 0.016493032 -389.153 0 1448800 -389.153 -389.153 0.0075785667 0.00099420991 0.03549509 -0.0137536 -389.153 0 1448900 -389.153 -389.153 -4.0325272e-06 0.00030008798 0.0001769737 -0.00048915926 -389.153 0 1449000 -389.153 -389.153 1.3915634e-08 8.7826147e-08 -9.1790909e-08 4.5711664e-08 -389.153 0 1449100 -389.153 -389.153 2.0068538e-08 1.5443015e-07 -5.7801134e-08 -3.6423403e-08 -389.153 0 1449131 -389.153 -389.153 4.5126142e-09 -8.5202686e-09 1.9892949e-08 2.165162e-09 -389.153 0 Loop time of 0.542646 on 1 procs for 711 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150742415 -389.15299852 -389.15299852 Force two-norm initial, final = 0.560498 2.68472e-11 Force max component initial, final = 0.492061 2.40804e-11 Final line search alpha, max atom move = 1 2.40804e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44212 | 0.44212 | 0.44212 | 0.0 | 81.47 Neigh | 0.031783 | 0.031783 | 0.031783 | 0.0 | 5.86 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 3.26 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.13 Other | | 0.05022 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449131 -389.21208 -389.21208 -115.1286 139.67729 14.911855 -499.97495 -389.21208 0 1449200 -389.21533 -389.21533 6.4036642 12.577788 18.003515 -11.370311 -389.21533 0 1449300 -389.21538 -389.21538 -5.1525891 -0.95845245 -4.7748245 -9.7244903 -389.21538 0 1449400 -389.21539 -389.21539 0.058443207 0.14090221 0.039791702 -0.0053642912 -389.21539 0 1449500 -389.21539 -389.21539 -0.00063156676 -0.00051437411 0.0010569745 -0.0024373007 -389.21539 0 1449600 -389.21539 -389.21539 -0.0011309796 -0.0015374529 -0.00074370471 -0.0011117811 -389.21539 0 1449700 -389.21539 -389.21539 1.2651263e-07 9.6761942e-08 2.7393858e-07 8.8373513e-09 -389.21539 0 1449796 -389.21539 -389.21539 -1.6974137e-08 -1.0213562e-08 -2.8649288e-08 -1.2059561e-08 -389.21539 0 Loop time of 0.520725 on 1 procs for 665 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 = -389.212079665 -389.215385976 -389.215385976 Force two-norm initial, final = 0.662219 4.0904e-11 Force max component initial, final = 0.605211 3.46707e-11 Final line search alpha, max atom move = 1 3.46707e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42388 | 0.42388 | 0.42388 | 0.0 | 81.40 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 5.92 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 3.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.13 Other | | 0.04845 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449796 -389.27958 -389.27958 -217.94234 37.649205 -25.447831 -666.0284 -389.27958 0 1449800 -389.28264 -389.28264 371.21859 392.27969 638.62481 82.751262 -389.28264 0 1449900 -389.28472 -389.28472 -17.287347 5.8335425 -35.589284 -22.106299 -389.28472 0 1450000 -389.28483 -389.28483 -3.2436499 -2.6094946 -5.656269 -1.4651862 -389.28483 0 1450100 -389.28484 -389.28484 -2.6735569 -2.1362701 -3.0707049 -2.8136957 -389.28484 0 1450200 -389.28484 -389.28484 0.22887845 -0.076775853 0.27069425 0.49271696 -389.28484 0 1450300 -389.28484 -389.28484 0.044681294 0.038919487 -0.052056145 0.14718054 -389.28484 0 1450400 -389.28484 -389.28484 0.048543931 0.25431607 -0.11999048 0.011306201 -389.28484 0 1450500 -389.28484 -389.28484 0.044721439 0.08174418 0.0094871455 0.04293299 -389.28484 0 1450600 -389.28484 -389.28484 -0.0014027637 0.00053554229 0.013830046 -0.018573879 -389.28484 0 1450699 -389.28484 -389.28484 4.1554102e-06 7.5676768e-06 -1.9525109e-06 6.8510647e-06 -389.28484 0 Loop time of 0.702067 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 = -389.279584549 -389.284836257 -389.284836257 Force two-norm initial, final = 0.84553 3.31694e-08 Force max component initial, final = 0.805991 9.15351e-09 Final line search alpha, max atom move = 1 9.15351e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55976 | 0.55976 | 0.55976 | 0.0 | 79.73 Neigh | 0.055099 | 0.055099 | 0.055099 | 0.0 | 7.85 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 3.27 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.12 Other | | 0.06326 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 151 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 : 1450699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450699 -389.3564 -389.3564 -320.09531 -42.592594 -52.427105 -865.26622 -389.3564 0 1450700 -389.35665 -389.35665 127.39557 188.79752 183.77005 9.6191519 -389.35665 0 1450800 -389.36424 -389.36424 -87.921302 -15.757011 -189.37731 -58.62958 -389.36424 0 1450900 -389.36429 -389.36429 0.71756922 0.17717953 1.5845631 0.39096506 -389.36429 0 1451000 -389.36429 -389.36429 0.41749324 0.26545866 0.81393176 0.1730893 -389.36429 0 1451100 -389.36429 -389.36429 -0.10278439 -0.064644321 -0.025518014 -0.21819082 -389.36429 0 1451200 -389.36429 -389.36429 -0.00049004104 -0.0031675599 0.0025925719 -0.00089513511 -389.36429 0 1451300 -389.36429 -389.36429 -9.934135e-05 -0.00012484791 -5.4256933e-05 -0.00011891921 -389.36429 0 1451400 -389.36429 -389.36429 -1.0196782e-06 -1.2876288e-06 -5.6626416e-07 -1.2051415e-06 -389.36429 0 1451500 -389.36429 -389.36429 -5.4809654e-09 -1.4981877e-07 1.712818e-07 -3.7905925e-08 -389.36429 0 1451583 -389.36429 -389.36429 -1.3016909e-09 -1.6817326e-09 4.0355738e-09 -6.2589141e-09 -389.36429 0 Loop time of 0.668152 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 = -389.356398747 -389.364289205 -389.364289205 Force two-norm initial, final = 1.08878 1.21491e-11 Force max component initial, final = 1.04663 7.57081e-12 Final line search alpha, max atom move = 1 7.57081e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55037 | 0.55037 | 0.55037 | 0.0 | 82.37 Neigh | 0.0327 | 0.0327 | 0.0327 | 0.0 | 4.89 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 3.17 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.06281 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1451583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451583 -389.44424 -389.44424 -362.06239 -43.357162 -45.029125 -997.80089 -389.44424 0 1451600 -389.45172 -389.45172 46.859113 70.318859 111.96674 -41.708255 -389.45172 0 1451700 -389.4538 -389.4538 4.4752664 15.050904 -20.409927 18.784822 -389.4538 0 1451800 -389.45383 -389.45383 0.70423449 0.44746646 2.4182419 -0.75300491 -389.45383 0 1451900 -389.45383 -389.45383 0.1673813 -0.10672544 0.86820293 -0.2593336 -389.45383 0 1452000 -389.45383 -389.45383 -0.066400332 -0.036421411 -0.13881552 -0.023964065 -389.45383 0 1452100 -389.45383 -389.45383 -0.0037805909 -0.006421016 -0.003861376 -0.0010593809 -389.45383 0 1452200 -389.45383 -389.45383 0.00040361705 -0.0028299174 -0.0027398673 0.0067806359 -389.45383 0 1452222 -389.45383 -389.45383 -0.0002369152 -0.00032263766 0.00014101117 -0.00052911912 -389.45383 0 Loop time of 0.501492 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 = -389.444237545 -389.453834426 -389.453834426 Force two-norm initial, final = 1.24824 1.89753e-06 Force max component initial, final = 1.2062 6.39652e-07 Final line search alpha, max atom move = 1 6.39652e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38828 | 0.38828 | 0.38828 | 0.0 | 77.42 Neigh | 0.05153 | 0.05153 | 0.05153 | 0.0 | 10.28 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 3.43 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.13 Other | | 0.04367 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1452222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452222 -389.53767 -389.53767 -336.8022 -9.8244839 -15.363753 -985.21837 -389.53767 0 1452300 -389.54633 -389.54633 -13.890604 -43.353792 -7.8773415 9.5593214 -389.54633 0 1452400 -389.54653 -389.54653 2.1262809 2.6116892 -0.49877093 4.2659244 -389.54653 0 1452500 -389.54653 -389.54653 -1.221531 0.87456626 -1.7098522 -2.8293069 -389.54653 0 1452600 -389.54653 -389.54653 -0.39707861 0.43064847 -0.56776781 -1.0541165 -389.54653 0 1452700 -389.54653 -389.54653 -0.20024685 -0.65926875 -0.22685497 0.28538315 -389.54653 0 1452800 -389.54653 -389.54653 -0.018977667 -0.025943154 -0.03172193 0.00073208386 -389.54653 0 1452900 -389.54653 -389.54653 -0.0078068798 -0.031524171 -0.00021611974 0.0083196515 -389.54653 0 1453000 -389.54653 -389.54653 -0.0014985273 -0.0017761606 -0.0011554267 -0.0015639947 -389.54653 0 1453100 -389.54653 -389.54653 -1.1986338e-07 -1.23219e-07 -1.5488811e-07 -8.1483037e-08 -389.54653 0 1453117 -389.54653 -389.54653 3.3428526e-09 5.6749679e-09 1.9562089e-09 2.3973809e-09 -389.54653 0 Loop time of 0.69419 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537670616 -389.546527993 -389.546527993 Force two-norm initial, final = 1.23013 1.08372e-11 Force max component initial, final = 1.19019 6.85094e-12 Final line search alpha, max atom move = 1 6.85094e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56809 | 0.56809 | 0.56809 | 0.0 | 81.83 Neigh | 0.037524 | 0.037524 | 0.037524 | 0.0 | 5.41 Comm | 0.022248 | 0.022248 | 0.022248 | 0.0 | 3.20 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.12 Other | | 0.0653 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 106 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 : 1453117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453117 -389.62398 -389.62398 -285.26992 -17.784614 11.368155 -849.39331 -389.62398 0 1453200 -389.6303 -389.6303 -16.858427 19.748513 -42.854772 -27.469022 -389.6303 0 1453300 -389.63046 -389.63046 0.74747428 1.1225115 0.36628416 0.7536272 -389.63046 0 1453400 -389.63046 -389.63046 -3.2616017 -0.85947734 -3.8990085 -5.0263192 -389.63046 0 1453500 -389.63046 -389.63046 0.0062441673 0.0047972398 0.007719234 0.0062160283 -389.63046 0 1453600 -389.63046 -389.63046 7.7470103e-06 -8.6084174e-05 0.00014610742 -3.6782219e-05 -389.63046 0 1453695 -389.63046 -389.63046 -4.8625454e-08 -2.2673029e-07 1.7330535e-07 -9.2451424e-08 -389.63046 0 Loop time of 0.460434 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 = -389.623980127 -389.630459684 -389.630459684 Force two-norm initial, final = 1.06308 1.61725e-09 Force max component initial, final = 1.02551 3.01096e-10 Final line search alpha, max atom move = 1 3.01096e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3586 | 0.3586 | 0.3586 | 0.0 | 77.88 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 9.56 Comm | 0.015825 | 0.015825 | 0.015825 | 0.0 | 3.44 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04136 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 122 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 : 1453695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453695 -389.69036 -389.69036 -240.03855 -89.440378 21.068291 -651.74357 -389.69036 0 1453700 -389.69279 -389.69279 93.013193 114.9558 190.8962 -26.812428 -389.69279 0 1453800 -389.69408 -389.69408 -51.716819 -54.905537 -45.309452 -54.93547 -389.69408 0 1453900 -389.6941 -389.6941 -0.055470694 -0.033431174 -0.97852333 0.84554242 -389.6941 0 1454000 -389.6941 -389.6941 0.075446582 1.1632217 0.59002037 -1.5269024 -389.6941 0 1454100 -389.6941 -389.6941 -0.022329057 0.17115486 -0.092537793 -0.14560424 -389.6941 0 1454200 -389.6941 -389.6941 -0.021700055 0.4402692 -0.21122324 -0.29414612 -389.6941 0 1454300 -389.6941 -389.6941 0.36164056 0.45524166 0.17365486 0.45602516 -389.6941 0 1454400 -389.6941 -389.6941 -0.0015600007 -0.0096443797 -0.0073805812 0.012344959 -389.6941 0 1454500 -389.6941 -389.6941 -0.0013693605 -0.0016638658 -0.0008657839 -0.0015784319 -389.6941 0 1454600 -389.6941 -389.6941 -0.0001014723 -8.9126753e-05 -7.967264e-05 -0.00013561749 -389.6941 0 1454700 -389.6941 -389.6941 -1.125894e-07 1.1079234e-06 1.1321402e-07 -1.5589057e-06 -389.6941 0 1454735 -389.6941 -389.6941 3.1213346e-09 1.7130987e-08 1.1315895e-09 -8.8985724e-09 -389.6941 0 Loop time of 0.770045 on 1 procs for 1040 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 = -389.69035524 -389.694096015 -389.694096015 Force two-norm initial, final = 0.824212 2.56674e-11 Force max component initial, final = 0.786529 2.06662e-11 Final line search alpha, max atom move = 1 2.06662e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64402 | 0.64402 | 0.64402 | 0.0 | 83.63 Neigh | 0.026172 | 0.026172 | 0.026172 | 0.0 | 3.40 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 3.18 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.13 Other | | 0.07417 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1454735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454735 -389.72755 -389.72755 -186.54538 -178.2429 33.150012 -414.54325 -389.72755 0 1454800 -389.72889 -389.72889 5.2755486 9.645359 -7.9069042 14.088191 -389.72889 0 1454900 -389.72893 -389.72893 0.44010615 1.6839082 -0.49227523 0.12868545 -389.72893 0 1455000 -389.72893 -389.72893 -0.76309258 -0.7243178 -0.48129895 -1.083661 -389.72893 0 1455100 -389.72893 -389.72893 0.078793515 0.09446054 0.068285731 0.073634272 -389.72893 0 1455200 -389.72893 -389.72893 0.00020027717 -0.00042276607 -0.00077826312 0.0018018607 -389.72893 0 1455300 -389.72893 -389.72893 7.7380803e-05 5.393025e-05 7.1117734e-05 0.00010709442 -389.72893 0 1455400 -389.72893 -389.72893 4.527777e-08 -1.3220196e-07 6.3125512e-07 -3.6321985e-07 -389.72893 0 1455477 -389.72893 -389.72893 -3.0407458e-08 -9.6856381e-08 -2.9024299e-08 3.4658306e-08 -389.72893 0 Loop time of 0.549675 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 = -389.72754921 -389.728927008 -389.728927008 Force two-norm initial, final = 0.56207 2.89623e-10 Force max component initial, final = 0.500106 1.16827e-10 Final line search alpha, max atom move = 1 1.16827e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 82.21 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 5.19 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.12 Other | | 0.05097 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1455477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455477 -389.73063 -389.73063 -110.88879 -244.75841 59.122473 -147.03044 -389.73063 0 1455500 -389.73074 -389.73074 -2.704384 0.46116043 -7.6899273 -0.88438493 -389.73074 0 1455600 -389.73076 -389.73076 0.063670402 -0.78527217 -0.43555741 1.4118408 -389.73076 0 1455700 -389.73076 -389.73076 0.53055256 0.24414584 0.91854105 0.42897078 -389.73076 0 1455800 -389.73076 -389.73076 -0.23226593 -0.2975704 0.12557528 -0.52480266 -389.73076 0 1455900 -389.73076 -389.73076 0.026452522 0.010835627 -0.038558627 0.10708057 -389.73076 0 1456000 -389.73076 -389.73076 -0.00021243155 -0.00027569518 -0.00019324111 -0.00016835837 -389.73076 0 1456100 -389.73076 -389.73076 6.3138752e-07 7.7625303e-06 -3.5986194e-06 -2.2697483e-06 -389.73076 0 1456200 -389.73076 -389.73076 -6.6725268e-08 -1.120053e-07 -2.4230911e-07 1.5413861e-07 -389.73076 0 1456300 -389.73076 -389.73076 -2.9721744e-10 -4.3211948e-09 8.0108964e-09 -4.5813539e-09 -389.73076 0 1456312 -389.73076 -389.73076 -1.8210016e-09 -3.303707e-09 8.775282e-10 -3.0368259e-09 -389.73076 0 Loop time of 0.59726 on 1 procs for 835 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.730630939 -389.730755643 -389.730755643 Force two-norm initial, final = 0.352997 7.64061e-12 Force max component initial, final = 0.295207 3.98471e-12 Final line search alpha, max atom move = 1 3.98471e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5126 | 0.5126 | 0.5126 | 0.0 | 85.82 Neigh | 0.0072851 | 0.0072851 | 0.0072851 | 0.0 | 1.22 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.14 Other | | 0.05822 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1456312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456312 -389.70088 -389.70088 -14.936474 -272.36383 91.872886 135.68153 -389.70088 0 1456400 -389.70123 -389.70123 6.882455 6.561477 14.077797 0.0080914647 -389.70123 0 1456500 -389.70123 -389.70123 -0.0086227182 0.052761814 -0.20979892 0.13116896 -389.70123 0 1456600 -389.70123 -389.70123 -0.11500184 0.26479455 -0.46140289 -0.14839717 -389.70123 0 1456700 -389.70123 -389.70123 -0.00064716763 -0.00094390464 -0.00081658237 -0.00018101589 -389.70123 0 1456737 -389.70123 -389.70123 0.0018065922 0.0025763108 0.0023541727 0.00048929315 -389.70123 0 Loop time of 0.293358 on 1 procs for 425 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.700884492 -389.701231274 -389.701231274 Force two-norm initial, final = 0.390966 5.05173e-06 Force max component initial, final = 0.328462 3.10755e-06 Final line search alpha, max atom move = 1 3.10755e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24796 | 0.24796 | 0.24796 | 0.0 | 84.52 Neigh | 0.008188 | 0.008188 | 0.008188 | 0.0 | 2.79 Comm | 0.0090733 | 0.0090733 | 0.0090733 | 0.0 | 3.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.13 Other | | 0.02768 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456737 -389.64632 -389.64632 88.300438 -255.12048 119.24858 400.77322 -389.64632 0 1456800 -389.64793 -389.64793 14.755606 13.905638 -2.5245855 32.885764 -389.64793 0 1456900 -389.64799 -389.64799 0.068155016 -1.5296607 2.6957006 -0.96157484 -389.64799 0 1457000 -389.64799 -389.64799 -0.75476541 -0.0094558523 -1.5355867 -0.71925371 -389.64799 0 1457100 -389.64799 -389.64799 -0.11122233 -0.2165331 -0.019202945 -0.097930934 -389.64799 0 1457200 -389.64799 -389.64799 -0.0065201406 0.057122471 -0.049179378 -0.027503515 -389.64799 0 1457300 -389.64799 -389.64799 -3.6650481e-05 0.0010264398 -0.00088097067 -0.00025542055 -389.64799 0 1457400 -389.64799 -389.64799 -6.8881946e-08 6.9168571e-06 -3.5482615e-06 -3.5752414e-06 -389.64799 0 1457500 -389.64799 -389.64799 -5.2868213e-07 5.1304734e-07 -1.4852851e-06 -6.1380866e-07 -389.64799 0 1457510 -389.64799 -389.64799 9.2083051e-08 1.0505742e-07 9.7236162e-08 7.3955574e-08 -389.64799 0 Loop time of 0.586467 on 1 procs for 773 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 = -389.64631667 -389.647989025 -389.647989025 Force two-norm initial, final = 0.613186 2.25734e-10 Force max component initial, final = 0.483323 1.2674e-10 Final line search alpha, max atom move = 1 1.2674e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4828 | 0.4828 | 0.4828 | 0.0 | 82.32 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 5.04 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 3.20 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.05446 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1457510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457510 -389.6991 -389.6991 -220.20935 -53.269647 -65.715977 -541.64243 -389.6991 0 1457600 -389.70153 -389.70153 1.1596296 2.2645098 3.5117827 -2.2974038 -389.70153 0 1457700 -389.70156 -389.70156 -0.71957592 -0.63476751 -0.99265881 -0.53130143 -389.70156 0 1457800 -389.70156 -389.70156 0.08658474 -0.11124698 0.066481649 0.30451956 -389.70156 0 1457900 -389.70156 -389.70156 0.084339007 0.13116681 0.10525455 0.016595659 -389.70156 0 1458000 -389.70156 -389.70156 -0.019355346 -0.087192418 -0.024594241 0.053720621 -389.70156 0 1458100 -389.70156 -389.70156 0.00047726706 0.048911683 0.032650611 -0.080130492 -389.70156 0 1458200 -389.70156 -389.70156 0.0069265316 0.00081870951 -0.014306479 0.034267364 -389.70156 0 1458300 -389.70156 -389.70156 -9.1286446e-06 -0.00010010119 0.0002042745 -0.00013155925 -389.70156 0 1458399 -389.70156 -389.70156 -1.6865338e-07 -3.6825985e-07 -1.8046561e-07 4.2765328e-08 -389.70156 0 Loop time of 0.665777 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.69910123 -389.701562095 -389.701562095 Force two-norm initial, final = 0.685706 2.25522e-09 Force max component initial, final = 0.653304 6.36509e-10 Final line search alpha, max atom move = 1 6.36509e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54744 | 0.54744 | 0.54744 | 0.0 | 82.23 Neigh | 0.034504 | 0.034504 | 0.034504 | 0.0 | 5.18 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.18 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.06169 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1458399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458399 -389.63939 -389.63939 156.2498 -224.97091 170.65702 523.0633 -389.63939 0 1458400 -389.63952 -389.63952 -118.61204 -153.16192 -81.718099 -120.95609 -389.63952 0 1458500 -389.64187 -389.64187 16.740961 9.6588234 20.965023 19.599036 -389.64187 0 1458600 -389.64187 -389.64187 0.1434865 0.28239917 0.46927777 -0.32121743 -389.64187 0 1458700 -389.64187 -389.64187 -0.015894786 -0.10016785 -0.049349864 0.10183336 -389.64187 0 1458800 -389.64187 -389.64187 -0.0071404962 0.00071522412 0.0029144576 -0.02505117 -389.64187 0 1458900 -389.64187 -389.64187 -0.00016996778 -0.00031880418 -0.00011157851 -7.952065e-05 -389.64187 0 1458951 -389.64187 -389.64187 0.00012901289 0.00011857447 4.4336854e-05 0.00022412735 -389.64187 0 Loop time of 0.4338 on 1 procs for 552 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 = -389.639390562 -389.641874516 -389.641874516 Force two-norm initial, final = 0.743383 3.16945e-07 Force max component initial, final = 0.630707 2.70234e-07 Final line search alpha, max atom move = 1 2.70234e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35432 | 0.35432 | 0.35432 | 0.0 | 81.68 Neigh | 0.024273 | 0.024273 | 0.024273 | 0.0 | 5.60 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.20 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.14 Other | | 0.0406 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1458951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458951 -389.57374 -389.57374 225.39437 -144.30289 171.01691 649.46908 -389.57374 0 1459000 -389.5771 -389.5771 4.9408586 -22.853514 5.4210731 32.255017 -389.5771 0 1459100 -389.57724 -389.57724 0.61086615 5.5684116 3.1110816 -6.8468947 -389.57724 0 1459200 -389.57724 -389.57724 0.83349496 1.2204194 -0.29959258 1.5796581 -389.57724 0 1459300 -389.57724 -389.57724 -0.0024311738 0.020841747 -0.019998485 -0.0081367837 -389.57724 0 1459400 -389.57724 -389.57724 8.2672227e-05 0.00054288574 0.00087880696 -0.001173676 -389.57724 0 1459500 -389.57724 -389.57724 4.5729473e-07 3.416783e-07 8.6014756e-06 -7.5712697e-06 -389.57724 0 1459600 -389.57724 -389.57724 -5.7470129e-09 -1.6604476e-08 4.7507597e-08 -4.8144159e-08 -389.57724 0 1459644 -389.57724 -389.57724 -1.6010137e-10 3.7756921e-09 -6.7764199e-10 -3.5783542e-09 -389.57724 0 Loop time of 0.527176 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 = -389.573738492 -389.577239803 -389.577239803 Force two-norm initial, final = 0.859523 1.59998e-11 Force max component initial, final = 0.783306 4.55575e-12 Final line search alpha, max atom move = 1 4.55575e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42551 | 0.42551 | 0.42551 | 0.0 | 80.71 Neigh | 0.036133 | 0.036133 | 0.036133 | 0.0 | 6.85 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 3.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.04759 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1459644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459644 -389.51365 -389.51365 260.54407 -52.138963 161.01363 672.75753 -389.51365 0 1459700 -389.51719 -389.51719 -2.0543967 -21.119241 -0.79652297 15.752574 -389.51719 0 1459800 -389.51731 -389.51731 0.60454443 0.16971343 -4.6418327 6.2857526 -389.51731 0 1459900 -389.51732 -389.51732 -0.83722337 0.62079585 -0.98645847 -2.1460075 -389.51732 0 1460000 -389.51732 -389.51732 -0.62297656 0.43752525 -2.817262 0.51080703 -389.51732 0 1460100 -389.51732 -389.51732 -0.0044877959 0.003903029 0.0099927048 -0.027359122 -389.51732 0 1460200 -389.51732 -389.51732 -0.0010995964 -0.002333206 -0.0017181515 0.0007525682 -389.51732 0 1460300 -389.51732 -389.51732 -0.00027103165 3.9737472e-05 -0.00059532245 -0.00025750998 -389.51732 0 1460400 -389.51732 -389.51732 6.3674201e-07 -8.1900204e-07 2.1816097e-06 5.4761838e-07 -389.51732 0 1460500 -389.51732 -389.51732 -2.2912011e-08 -4.3265266e-08 -5.6639312e-08 3.1168544e-08 -389.51732 0 1460539 -389.51732 -389.51732 5.344871e-09 1.9129842e-08 -2.116842e-08 1.8073191e-08 -389.51732 0 Loop time of 0.702892 on 1 procs for 895 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513651695 -389.517318892 -389.517318892 Force two-norm initial, final = 0.867879 4.14709e-11 Force max component initial, final = 0.811661 2.55477e-11 Final line search alpha, max atom move = 1 2.55477e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 81.50 Neigh | 0.039701 | 0.039701 | 0.039701 | 0.0 | 5.65 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 3.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.12 Other | | 0.06628 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1460539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460539 -389.46555 -389.46555 266.47127 27.854329 139.86759 631.69189 -389.46555 0 1460600 -389.46867 -389.46867 -4.2585421 -5.7372438 -4.199381 -2.8390015 -389.46867 0 1460700 -389.46874 -389.46874 -0.73477293 -0.15567583 1.495325 -3.5439679 -389.46874 0 1460800 -389.46875 -389.46875 -0.23762171 0.29134768 -1.3409051 0.33669227 -389.46875 0 1460900 -389.46875 -389.46875 -0.0047451575 0.017292659 -0.022153476 -0.0093746562 -389.46875 0 1461000 -389.46875 -389.46875 -0.00037174741 -0.0022062876 0.00091693246 0.00017411293 -389.46875 0 1461100 -389.46875 -389.46875 -1.1898951e-05 0.00021603976 -0.00020498053 -4.6756081e-05 -389.46875 0 1461200 -389.46875 -389.46875 -1.4386262e-08 -1.1227931e-07 3.6779159e-07 -2.9867107e-07 -389.46875 0 1461210 -389.46875 -389.46875 7.235171e-08 9.1638469e-08 2.6744542e-08 9.867212e-08 -389.46875 0 Loop time of 0.518928 on 1 procs for 671 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465553837 -389.468746014 -389.468746014 Force two-norm initial, final = 0.808819 2.08767e-10 Force max component initial, final = 0.762411 1.19096e-10 Final line search alpha, max atom move = 1 1.19096e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 83.26 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 3.78 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 3.14 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.05016 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1461210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461210 -389.4322 -389.4322 229.50476 45.008241 104.16654 539.3395 -389.4322 0 1461300 -389.43444 -389.43444 -2.8755537 -29.26792 6.3021246 14.339135 -389.43444 0 1461400 -389.43446 -389.43446 0.21591766 0.86734136 -0.76290152 0.54331314 -389.43446 0 1461500 -389.43447 -389.43447 0.27369849 -0.22729298 0.69711621 0.35127223 -389.43447 0 1461600 -389.43447 -389.43447 -0.037460694 -0.038564924 -0.068216534 -0.0056006241 -389.43447 0 1461642 -389.43447 -389.43447 -0.076141498 -0.045015644 -0.12391874 -0.059490111 -389.43447 0 Loop time of 0.329058 on 1 procs for 432 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 = -389.43219528 -389.434465376 -389.434465376 Force two-norm initial, final = 0.686488 0.000175064 Force max component initial, final = 0.651209 0.000149675 Final line search alpha, max atom move = 1 0.000149675 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26591 | 0.26591 | 0.26591 | 0.0 | 80.81 Neigh | 0.022799 | 0.022799 | 0.022799 | 0.0 | 6.93 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.20 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.11 Other | | 0.02939 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1461642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461642 -389.41248 -389.41248 174.06355 34.24793 64.927051 423.01568 -389.41248 0 1461700 -389.41376 -389.41376 2.3132583 2.2922753 1.6995838 2.9479159 -389.41376 0 1461800 -389.4138 -389.4138 0.90358334 0.10311334 0.2374965 2.3701402 -389.4138 0 1461900 -389.4138 -389.4138 -0.19117613 -0.38119661 -0.66031382 0.46798203 -389.4138 0 1462000 -389.4138 -389.4138 -0.20511735 -0.18130774 -0.33690753 -0.097136779 -389.4138 0 1462100 -389.4138 -389.4138 -0.0092656906 -0.018153697 -0.035423243 0.025779868 -389.4138 0 1462200 -389.4138 -389.4138 -0.0033924666 -0.0052116153 -0.0021633579 -0.0028024267 -389.4138 0 1462300 -389.4138 -389.4138 -6.575816e-06 9.0893408e-06 4.9644671e-06 -3.3781256e-05 -389.4138 0 1462400 -389.4138 -389.4138 2.9679477e-09 7.6824582e-07 -1.2436203e-06 4.8427828e-07 -389.4138 0 1462500 -389.4138 -389.4138 1.6561994e-09 6.7212901e-09 9.013308e-09 -1.0766e-08 -389.4138 0 1462512 -389.4138 -389.4138 2.8838285e-08 2.5819577e-08 2.4404149e-08 3.6291129e-08 -389.4138 0 Loop time of 0.627094 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 = -389.412479825 -389.413802142 -389.413802142 Force two-norm initial, final = 0.532683 6.17273e-11 Force max component initial, final = 0.510938 4.38349e-11 Final line search alpha, max atom move = 1 4.38349e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 83.94 Neigh | 0.022621 | 0.022621 | 0.022621 | 0.0 | 3.61 Comm | 0.019275 | 0.019275 | 0.019275 | 0.0 | 3.07 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.12 Other | | 0.05786 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1462512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462512 -389.40349 -389.40349 127.85645 40.790375 37.281677 305.49729 -389.40349 0 1462600 -389.40411 -389.40411 0.023133047 -3.6960832 5.5065365 -1.7410541 -389.40411 0 1462700 -389.40411 -389.40411 -0.18776381 0.42801751 -0.28721249 -0.70409646 -389.40411 0 1462800 -389.40411 -389.40411 0.066413375 -0.31631062 -0.3744605 0.89001125 -389.40411 0 1462900 -389.40411 -389.40411 0.022871828 0.038507704 0.22182225 -0.19171447 -389.40411 0 1463000 -389.40411 -389.40411 -0.00014672034 -0.0041555522 0.0072705103 -0.0035551191 -389.40411 0 1463080 -389.40411 -389.40411 8.5230439e-05 0.00026976232 9.6114657e-05 -0.00011018566 -389.40411 0 Loop time of 0.419634 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 = -389.403493683 -389.404111069 -389.404111069 Force two-norm initial, final = 0.382784 3.77042e-07 Force max component initial, final = 0.369096 3.2598e-07 Final line search alpha, max atom move = 1 3.2598e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35236 | 0.35236 | 0.35236 | 0.0 | 83.97 Neigh | 0.01455 | 0.01455 | 0.01455 | 0.0 | 3.47 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 3.12 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.03906 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1463080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463080 -389.40199 -389.40199 75.598979 27.850944 18.076736 180.86926 -389.40199 0 1463100 -389.40212 -389.40212 29.844382 14.046548 38.827879 36.658719 -389.40212 0 1463200 -389.40216 -389.40216 -1.991617 -2.3734918 -2.3470075 -1.2543518 -389.40216 0 1463300 -389.40216 -389.40216 -0.6026851 -0.77707191 -0.6055942 -0.42538919 -389.40216 0 1463400 -389.40216 -389.40216 -0.43085832 -0.45719659 -0.6562963 -0.17908207 -389.40216 0 1463500 -389.40216 -389.40216 0.033777029 0.074265907 0.052978453 -0.025913273 -389.40216 0 1463600 -389.40216 -389.40216 0.021343637 0.026210886 0.015331185 0.02248884 -389.40216 0 1463700 -389.40216 -389.40216 0.010071718 0.012733285 0.0092164879 0.0082653804 -389.40216 0 1463758 -389.40216 -389.40216 0.0098450736 0.0095895609 0.0036578101 0.01628785 -389.40216 0 Loop time of 0.518992 on 1 procs for 678 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401991681 -389.402156852 -389.402156852 Force two-norm initial, final = 0.224486 2.41902e-05 Force max component initial, final = 0.218567 1.96827e-05 Final line search alpha, max atom move = 1 1.96827e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43855 | 0.43855 | 0.43855 | 0.0 | 84.50 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.70 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 3.04 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.13 Other | | 0.04987 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1463758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463758 -389.40621 -389.40621 23.162002 13.767854 2.1081472 53.610005 -389.40621 0 1463800 -389.40623 -389.40623 -0.35425057 0.92857715 -0.0084190278 -1.9829098 -389.40623 0 1463900 -389.40623 -389.40623 -0.70891958 -0.90429654 -1.4649132 0.24245099 -389.40623 0 1464000 -389.40623 -389.40623 -0.25577483 -0.29817837 -0.070148331 -0.39899778 -389.40623 0 1464100 -389.40623 -389.40623 0.039200274 -0.11935496 0.12189345 0.11506232 -389.40623 0 1464200 -389.40623 -389.40623 -0.010925307 -0.028681009 0.054102382 -0.058197293 -389.40623 0 1464259 -389.40623 -389.40623 0.023828892 0.015350664 0.030675252 0.02546076 -389.40623 0 Loop time of 0.353073 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406210385 -389.406227983 -389.406227983 Force two-norm initial, final = 0.0692658 5.52169e-05 Force max component initial, final = 0.0647913 3.70743e-05 Final line search alpha, max atom move = 1 3.70743e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30437 | 0.30437 | 0.30437 | 0.0 | 86.21 Neigh | 0.0047824 | 0.0047824 | 0.0047824 | 0.0 | 1.35 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 2.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03303 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1464259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464259 -389.41749 -389.41749 -24.455224 10.944747 -16.377453 -67.932967 -389.41749 0 1464300 -389.41766 -389.41766 -18.306907 11.318236 -41.201913 -25.037046 -389.41766 0 1464400 -389.41767 -389.41767 1.1481932 0.33174985 2.3534172 0.75941246 -389.41767 0 1464500 -389.41767 -389.41767 -0.52982531 -1.1712684 1.1273569 -1.5455644 -389.41767 0 1464600 -389.41767 -389.41767 -0.07184624 -0.47423789 0.41555038 -0.15685121 -389.41767 0 1464700 -389.41767 -389.41767 -0.12174365 -0.11777015 -0.16473615 -0.082724637 -389.41767 0 1464800 -389.41767 -389.41767 -0.0012170165 -0.0014937403 -0.00141968 -0.00073762928 -389.41767 0 1464900 -389.41767 -389.41767 -3.3290434e-06 -2.8455153e-06 -1.5540828e-06 -5.5875323e-06 -389.41767 0 1465000 -389.41767 -389.41767 -2.3451562e-08 -1.6571247e-07 1.1348634e-07 -1.8128561e-08 -389.41767 0 1465063 -389.41767 -389.41767 7.2028949e-09 -8.9130556e-08 4.6833628e-08 6.3905614e-08 -389.41767 0 Loop time of 0.60981 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 = -389.417489888 -389.417668807 -389.417668807 Force two-norm initial, final = 0.102588 1.44538e-10 Force max component initial, final = 0.0821038 1.07717e-10 Final line search alpha, max atom move = 1 1.07717e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52199 | 0.52199 | 0.52199 | 0.0 | 85.60 Neigh | 0.010198 | 0.010198 | 0.010198 | 0.0 | 1.67 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.13 Other | | 0.05863 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1465063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465063 -389.43822 -389.43822 -61.988416 22.736787 -41.231705 -167.47033 -389.43822 0 1465100 -389.43876 -389.43876 4.6897402 5.1180561 -1.0197764 9.970941 -389.43876 0 1465200 -389.43879 -389.43879 0.024716801 0.11072218 0.072534627 -0.1091064 -389.43879 0 1465300 -389.4388 -389.4388 0.3826244 0.19608218 0.65267085 0.29912018 -389.4388 0 1465400 -389.4388 -389.4388 -0.084181463 -0.037177793 -0.12714258 -0.088224014 -389.4388 0 1465500 -389.4388 -389.4388 7.8641522e-05 0.00012961401 0.00010242226 3.8882991e-06 -389.4388 0 1465600 -389.4388 -389.4388 -3.33732e-06 4.3000167e-06 -1.6646402e-07 -1.4145512e-05 -389.4388 0 1465700 -389.4388 -389.4388 -5.098618e-08 -9.3619507e-07 4.7347631e-07 3.0976022e-07 -389.4388 0 1465740 -389.4388 -389.4388 -1.1483034e-08 -2.6109648e-09 -2.5957693e-08 -5.8804447e-09 -389.4388 0 Loop time of 0.501246 on 1 procs for 677 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 = -389.43822059 -389.438795766 -389.438795766 Force two-norm initial, final = 0.230376 3.4958e-11 Force max component initial, final = 0.202392 3.13668e-11 Final line search alpha, max atom move = 1 3.13668e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42435 | 0.42435 | 0.42435 | 0.0 | 84.66 Neigh | 0.012713 | 0.012713 | 0.012713 | 0.0 | 2.54 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 3.07 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.04805 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465740 -389.46971 -389.46971 -107.11335 6.42124 -74.619286 -253.142 -389.46971 0 1465800 -389.47083 -389.47083 -0.98288267 -3.0964337 -8.0833962 8.2311819 -389.47083 0 1465900 -389.47086 -389.47086 0.092648106 0.076943501 0.091800797 0.10920002 -389.47086 0 1466000 -389.47086 -389.47086 -0.092392391 0.0088966725 -0.0051814828 -0.28089236 -389.47086 0 1466100 -389.47086 -389.47086 0.0030707634 0.0012292061 0.0031691211 0.0048139632 -389.47086 0 1466152 -389.47086 -389.47086 0.0033621832 0.012112118 0.003067505 -0.0050930739 -389.47086 0 Loop time of 0.331852 on 1 procs for 412 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469714568 -389.47085985 -389.47085985 Force two-norm initial, final = 0.344457 1.65406e-05 Force max component initial, final = 0.305888 1.4633e-05 Final line search alpha, max atom move = 1 1.4633e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27057 | 0.27057 | 0.27057 | 0.0 | 81.53 Neigh | 0.018796 | 0.018796 | 0.018796 | 0.0 | 5.66 Comm | 0.010701 | 0.010701 | 0.010701 | 0.0 | 3.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.12 Other | | 0.03131 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1466152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466152 -389.51156 -389.51156 -137.15565 10.936861 -103.64454 -318.75926 -389.51156 0 1466200 -389.5132 -389.5132 -8.9878869 11.20942 -13.895324 -24.277757 -389.5132 0 1466300 -389.51326 -389.51326 0.90375201 0.3822986 1.4497468 0.8792106 -389.51326 0 1466400 -389.51326 -389.51326 0.17300414 0.30770058 0.20491935 0.0063924805 -389.51326 0 1466500 -389.51326 -389.51326 0.3536753 0.70025848 0.15696295 0.20380448 -389.51326 0 1466600 -389.51326 -389.51326 0.011774575 -0.0068421657 0.077909914 -0.035744024 -389.51326 0 1466700 -389.51326 -389.51326 0.00041878048 -0.0011346071 0.004172682 -0.0017817335 -389.51326 0 1466734 -389.51326 -389.51326 0.00070328462 0.00020182561 0.00086921798 0.0010388103 -389.51326 0 Loop time of 0.443411 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511556165 -389.513263604 -389.513263604 Force two-norm initial, final = 0.434615 1.86628e-06 Force max component initial, final = 0.3851 1.25496e-06 Final line search alpha, max atom move = 1 1.25496e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35764 | 0.35764 | 0.35764 | 0.0 | 80.66 Neigh | 0.031713 | 0.031713 | 0.031713 | 0.0 | 7.15 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 3.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.0392 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 92 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 : 1466734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466734 -389.56072 -389.56072 -137.3255 65.066384 -117.51564 -359.52723 -389.56072 0 1466800 -389.56272 -389.56272 1.5046777 1.0545492 6.9610889 -3.5016049 -389.56272 0 1466900 -389.56276 -389.56276 0.2699301 0.33373861 -1.5197697 1.9958213 -389.56276 0 1467000 -389.56276 -389.56276 -0.92471823 -1.3401329 -1.496448 0.06242623 -389.56276 0 1467100 -389.56276 -389.56276 0.018198523 0.024189446 0.02001976 0.010386364 -389.56276 0 1467200 -389.56276 -389.56276 -1.179412e-05 5.2364637e-05 7.3815193e-05 -0.00016156219 -389.56276 0 1467300 -389.56276 -389.56276 -2.9412696e-06 -1.7029426e-05 6.9689461e-06 1.2366709e-06 -389.56276 0 1467400 -389.56276 -389.56276 -1.0229293e-09 -1.1013549e-07 5.52107e-08 5.1856004e-08 -389.56276 0 1467413 -389.56276 -389.56276 -2.1474567e-07 -1.479452e-07 8.9193823e-09 -5.0521119e-07 -389.56276 0 Loop time of 0.518351 on 1 procs for 679 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560716898 -389.562760345 -389.562760345 Force two-norm initial, final = 0.493688 6.46647e-10 Force max component initial, final = 0.434245 6.10198e-10 Final line search alpha, max atom move = 1 6.10198e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43229 | 0.43229 | 0.43229 | 0.0 | 83.40 Neigh | 0.020998 | 0.020998 | 0.020998 | 0.0 | 4.05 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 3.06 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04841 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1467413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467413 -389.61182 -389.61182 -129.8264 121.88371 -120.70268 -390.66022 -389.61182 0 1467500 -389.61393 -389.61393 14.690256 30.342136 -15.056839 28.785471 -389.61393 0 1467600 -389.61396 -389.61396 0.4537208 0.31473737 0.63705311 0.40937193 -389.61396 0 1467700 -389.61396 -389.61396 -0.16776992 0.074805754 0.40110846 -0.97922398 -389.61396 0 1467800 -389.61396 -389.61396 -0.0014646328 0.0028033829 0.00020654072 -0.0074038219 -389.61396 0 1467900 -389.61396 -389.61396 -5.326148e-05 -0.0001996495 7.6723061e-05 -3.6858007e-05 -389.61396 0 1468000 -389.61396 -389.61396 -1.3158181e-07 -5.1471836e-08 -2.3197602e-07 -1.1129757e-07 -389.61396 0 1468043 -389.61396 -389.61396 -3.0166286e-08 -2.6964073e-08 -4.4321082e-08 -1.9213704e-08 -389.61396 0 Loop time of 0.509783 on 1 procs for 630 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 = -389.611823348 -389.613961538 -389.613961538 Force two-norm initial, final = 0.541883 6.7368e-11 Force max component initial, final = 0.471729 5.3509e-11 Final line search alpha, max atom move = 1 5.3509e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41072 | 0.41072 | 0.41072 | 0.0 | 80.57 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 7.01 Comm | 0.016261 | 0.016261 | 0.016261 | 0.0 | 3.19 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04636 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 96 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 : 1468043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468043 -389.65844 -389.65844 -117.32736 157.19505 -117.70018 -391.47695 -389.65844 0 1468100 -389.66019 -389.66019 -12.725412 -1.8274343 -29.879203 -6.4695985 -389.66019 0 1468200 -389.66027 -389.66027 4.6936503 4.4085614 9.175093 0.49729656 -389.66027 0 1468300 -389.66028 -389.66028 0.42630743 0.039851587 1.5673874 -0.3283167 -389.66028 0 1468400 -389.66028 -389.66028 -0.003778164 -0.011166178 -0.0075058029 0.0073374893 -389.66028 0 1468500 -389.66028 -389.66028 -0.0035439315 -0.0018924718 -0.0027008621 -0.0060384607 -389.66028 0 1468600 -389.66028 -389.66028 -4.4674508e-07 1.6594983e-06 -3.2979072e-06 2.9817372e-07 -389.66028 0 1468700 -389.66028 -389.66028 1.0763313e-07 1.2849319e-07 1.1072678e-07 8.3679434e-08 -389.66028 0 1468800 -389.66028 -389.66028 1.6960947e-08 2.616298e-08 -1.2961935e-08 3.7681797e-08 -389.66028 0 1468806 -389.66028 -389.66028 4.292448e-09 -3.8499942e-10 2.6850108e-08 -1.3587764e-08 -389.66028 0 Loop time of 0.571223 on 1 procs for 763 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 = -389.658442032 -389.660277065 -389.660277065 Force two-norm initial, final = 0.54919 3.82176e-11 Force max component initial, final = 0.472597 3.24091e-11 Final line search alpha, max atom move = 1 3.24091e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 82.63 Neigh | 0.029209 | 0.029209 | 0.029209 | 0.0 | 5.11 Comm | 0.017587 | 0.017587 | 0.017587 | 0.0 | 3.08 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05159 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 88 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 : 1468806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468806 -389.69289 -389.69289 -86.11778 173.68623 -108.33369 -323.70589 -389.69289 0 1468900 -389.6939 -389.6939 -4.0096714 -16.267488 1.775902 2.4625716 -389.6939 0 1469000 -389.69392 -389.69392 0.81556617 0.55674485 0.42450067 1.465453 -389.69392 0 1469100 -389.69392 -389.69392 0.85568454 0.94508281 -0.1657898 1.7877606 -389.69392 0 1469200 -389.69392 -389.69392 0.00064480415 0.0001165795 0.011265628 -0.0094477949 -389.69392 0 1469300 -389.69392 -389.69392 -0.0011581763 -0.0035894382 -0.0013311708 0.0014460801 -389.69392 0 1469326 -389.69392 -389.69392 -0.0030126128 -0.0021184677 -0.0046009904 -0.0023183804 -389.69392 0 Loop time of 0.412514 on 1 procs for 520 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 = -389.692885909 -389.693918066 -389.693918066 Force two-norm initial, final = 0.473955 8.14281e-06 Force max component initial, final = 0.390693 5.55263e-06 Final line search alpha, max atom move = 1 5.55263e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33191 | 0.33191 | 0.33191 | 0.0 | 80.46 Neigh | 0.029887 | 0.029887 | 0.029887 | 0.0 | 7.25 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.25 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03675 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1469326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469326 -389.70662 -389.70662 -32.538566 171.5859 -90.516969 -178.68463 -389.70662 0 1469400 -389.70681 -389.70681 3.0687662 11.579062 2.152736 -4.5254999 -389.70681 0 1469500 -389.70682 -389.70682 -0.99745191 0.57210572 0.30707786 -3.8715393 -389.70682 0 1469600 -389.70682 -389.70682 0.11838117 0.25715485 0.010024279 0.087964383 -389.70682 0 1469700 -389.70682 -389.70682 0.0076901907 0.007373688 -0.0080756435 0.023772528 -389.70682 0 1469800 -389.70682 -389.70682 0.00082949675 0.0043275626 0.0028610796 -0.0047001519 -389.70682 0 1469900 -389.70682 -389.70682 0.00036613923 5.9596825e-05 0.00015196603 0.00088685483 -389.70682 0 1470000 -389.70682 -389.70682 1.1438669e-05 5.5694483e-06 2.1072419e-05 7.6741391e-06 -389.70682 0 1470100 -389.70682 -389.70682 3.1925628e-08 3.6751887e-08 3.7540037e-08 2.1484958e-08 -389.70682 0 1470172 -389.70682 -389.70682 1.3854854e-08 3.9215542e-08 4.6706769e-09 -2.3216579e-09 -389.70682 0 Loop time of 0.654712 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706619048 -389.706816884 -389.706816884 Force two-norm initial, final = 0.320112 5.27672e-11 Force max component initial, final = 0.215624 4.73129e-11 Final line search alpha, max atom move = 1 4.73129e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55514 | 0.55514 | 0.55514 | 0.0 | 84.79 Neigh | 0.016746 | 0.016746 | 0.016746 | 0.0 | 2.56 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 3.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.13 Other | | 0.06204 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1470172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470172 -389.69291 -389.69291 37.734775 147.47985 -63.439936 29.16441 -389.69291 0 1470200 -389.6931 -389.6931 -1.253749 -3.8447267 4.1548338 -4.0713541 -389.6931 0 1470300 -389.69311 -389.69311 0.020905413 -1.4170759 -0.93048251 2.4102747 -389.69311 0 1470400 -389.69311 -389.69311 0.6239698 1.2412575 -0.023735378 0.65438726 -389.69311 0 1470500 -389.69311 -389.69311 -0.21894836 -0.53448032 0.35121847 -0.47358321 -389.69311 0 1470600 -389.69311 -389.69311 -0.0055802223 -0.0024916034 -0.010544866 -0.0037041974 -389.69311 0 1470636 -389.69311 -389.69311 -0.0025004174 -0.0022761539 -0.0035623748 -0.0016627236 -389.69311 0 Loop time of 0.32673 on 1 procs for 464 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 = -389.692907812 -389.693106641 -389.693106641 Force two-norm initial, final = 0.207151 5.79743e-06 Force max component initial, final = 0.177956 4.29898e-06 Final line search alpha, max atom move = 1 4.29898e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28481 | 0.28481 | 0.28481 | 0.0 | 87.17 Neigh | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.39 Comm | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 2.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.13 Other | | 0.03076 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1470636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470636 -389.64994 -389.64994 113.0746 98.270888 -34.777788 275.73071 -389.64994 0 1470700 -389.65149 -389.65149 -1.7198628 -2.3476905 -1.7009341 -1.1109639 -389.65149 0 1470800 -389.65152 -389.65152 0.099346053 0.08496051 0.38445745 -0.1713798 -389.65152 0 1470900 -389.65152 -389.65152 0.016704269 -0.14418067 -0.12366324 0.31795672 -389.65152 0 1471000 -389.65152 -389.65152 -0.0069449797 -0.0095110933 -0.0074381052 -0.0038857405 -389.65152 0 1471100 -389.65152 -389.65152 3.3631577e-05 4.5997716e-05 5.1285643e-05 3.6113716e-06 -389.65152 0 1471200 -389.65152 -389.65152 2.9157417e-07 2.7609333e-07 2.5581686e-07 3.4281231e-07 -389.65152 0 1471282 -389.65152 -389.65152 -1.9138814e-10 3.2005332e-09 1.5934388e-09 -5.3681365e-09 -389.65152 0 Loop time of 0.510388 on 1 procs for 646 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649941963 -389.651521244 -389.651521244 Force two-norm initial, final = 0.392621 1.38265e-11 Force max component initial, final = 0.332729 6.47789e-12 Final line search alpha, max atom move = 1 6.47789e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42505 | 0.42505 | 0.42505 | 0.0 | 83.28 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 3.95 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 3.12 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.13 Other | | 0.0485 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1471282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471282 -389.58187 -389.58187 181.62813 29.663964 -15.67875 530.89918 -389.58187 0 1471300 -389.58541 -389.58541 -30.417033 -40.388702 -63.290066 12.427668 -389.58541 0 1471400 -389.58591 -389.58591 -0.075197126 -3.0299732 -2.7326386 5.5370204 -389.58591 0 1471500 -389.58591 -389.58591 -0.38655071 0.70672551 0.5759751 -2.4423528 -389.58591 0 1471600 -389.58591 -389.58591 1.0297176 1.6577719 0.21775534 1.2136258 -389.58591 0 1471700 -389.58591 -389.58591 -0.0040904763 -0.0031864121 0.027006331 -0.036091347 -389.58591 0 1471800 -389.58591 -389.58591 -0.009339017 -0.0071449699 -0.012193207 -0.0086788746 -389.58591 0 1471900 -389.58591 -389.58591 8.5023608e-05 0.00012384354 4.9427122e-05 8.1800166e-05 -389.58591 0 1472000 -389.58591 -389.58591 -3.4726946e-07 -2.9784558e-07 -4.6307642e-07 -2.8088639e-07 -389.58591 0 1472013 -389.58591 -389.58591 2.2200062e-06 1.6838322e-06 3.0421896e-06 1.9339967e-06 -389.58591 0 Loop time of 0.55435 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 = -389.581874995 -389.585914442 -389.585914442 Force two-norm initial, final = 0.691477 4.82671e-09 Force max component initial, final = 0.64077 3.67283e-09 Final line search alpha, max atom move = 1 3.67283e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46427 | 0.46427 | 0.46427 | 0.0 | 83.75 Neigh | 0.020982 | 0.020982 | 0.020982 | 0.0 | 3.78 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 3.06 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.12 Other | | 0.05132 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 59 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 : 1472013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472013 -389.49714 -389.49714 238.25848 -34.504806 -5.669536 754.94978 -389.49714 0 1472100 -389.50374 -389.50374 28.396172 79.047323 -2.6867983 8.8279916 -389.50374 0 1472200 -389.50382 -389.50382 0.86465301 -0.18509435 1.3200863 1.4589671 -389.50382 0 1472300 -389.50382 -389.50382 -0.017945304 -0.17784236 -0.002329321 0.12633577 -389.50382 0 1472400 -389.50382 -389.50382 0.0030924974 0.0016729882 -0.002932747 0.010537251 -389.50382 0 1472500 -389.50382 -389.50382 7.3493326e-05 6.5744485e-05 6.4053198e-05 9.0682295e-05 -389.50382 0 1472600 -389.50382 -389.50382 4.2635206e-07 3.5509207e-07 2.678194e-07 6.5614472e-07 -389.50382 0 1472697 -389.50382 -389.50382 -9.428887e-09 -8.7762419e-09 -1.1277618e-08 -8.2328008e-09 -389.50382 0 Loop time of 0.52782 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497136408 -389.503820378 -389.503820378 Force two-norm initial, final = 0.967165 2.80638e-11 Force max component initial, final = 0.911483 1.36211e-11 Final line search alpha, max atom move = 1 1.36211e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42782 | 0.42782 | 0.42782 | 0.0 | 81.05 Neigh | 0.034895 | 0.034895 | 0.034895 | 0.0 | 6.61 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.12 Other | | 0.04756 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1472697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472697 -389.40621 -389.40621 295.39873 -46.5544 16.307911 916.44267 -389.40621 0 1472700 -389.40783 -389.40783 416.56434 10.494898 -198.99018 1438.1883 -389.40783 0 1472800 -389.41485 -389.41485 -29.350024 -81.536439 -4.8787911 -1.6348428 -389.41485 0 1472900 -389.41488 -389.41488 -0.073510621 -0.20085176 0.007752597 -0.027432695 -389.41488 0 1473000 -389.41488 -389.41488 -0.39030467 -1.0877651 0.30463188 -0.38778079 -389.41488 0 1473100 -389.41488 -389.41488 -0.28833448 -0.014244361 -0.36204274 -0.48871634 -389.41488 0 1473200 -389.41488 -389.41488 -0.0012657158 -0.0013719232 -0.0055894757 0.0031642514 -389.41488 0 1473300 -389.41488 -389.41488 -0.0010870906 -0.0015217987 0.0013355211 -0.0030749941 -389.41488 0 1473400 -389.41488 -389.41488 -0.00037173173 -0.00052497654 -0.00060426771 1.4049064e-05 -389.41488 0 1473464 -389.41488 -389.41488 -1.5199351e-06 1.9968836e-05 7.0896205e-06 -3.1618261e-05 -389.41488 0 Loop time of 0.618973 on 1 procs for 767 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 = -389.406212088 -389.414880994 -389.414880994 Force two-norm initial, final = 1.16387 6.70653e-08 Force max component initial, final = 1.10695 3.81888e-08 Final line search alpha, max atom move = 1 3.81888e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49864 | 0.49864 | 0.49864 | 0.0 | 80.56 Neigh | 0.044 | 0.044 | 0.044 | 0.0 | 7.11 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 3.17 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05581 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473464 -389.31937 -389.31937 333.53546 -10.488209 45.441824 965.65277 -389.31937 0 1473500 -389.32773 -389.32773 -31.773581 -37.036274 -35.418263 -22.866204 -389.32773 0 1473600 -389.32838 -389.32838 -1.2421894 -3.652021 -2.2753056 2.2007583 -389.32838 0 1473700 -389.32838 -389.32838 -2.7290671 -3.9384542 -4.6536361 0.40488896 -389.32838 0 1473800 -389.32838 -389.32838 0.17832141 -0.17557995 0.90337071 -0.19282653 -389.32838 0 1473900 -389.32838 -389.32838 -0.30048004 0.14022807 -0.97884586 -0.062822323 -389.32838 0 1474000 -389.32838 -389.32838 0.067326182 0.070216811 0.068210783 0.063550952 -389.32838 0 1474007 -389.32838 -389.32838 -0.032339301 -0.064808352 -0.0074948717 -0.024714679 -389.32838 0 Loop time of 0.419221 on 1 procs for 543 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 = -389.319373966 -389.328384276 -389.328384276 Force two-norm initial, final = 1.22181 8.93176e-05 Force max component initial, final = 1.16702 7.83748e-05 Final line search alpha, max atom move = 1 7.83748e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33913 | 0.33913 | 0.33913 | 0.0 | 80.90 Neigh | 0.029233 | 0.029233 | 0.029233 | 0.0 | 6.97 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.16 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.03698 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1474007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474007 -389.24216 -389.24216 318.20391 7.3120075 48.139186 899.16053 -389.24216 0 1474100 -389.24978 -389.24978 -5.8776256 -6.7111594 -13.396947 2.4752294 -389.24978 0 1474200 -389.24984 -389.24984 6.5444144 4.6738261 18.043087 -3.0836699 -389.24984 0 1474300 -389.24984 -389.24984 0.22985504 -0.057205854 -0.84011858 1.5868895 -389.24984 0 1474400 -389.24984 -389.24984 0.11330029 -0.46921188 1.811339 -1.0022262 -389.24984 0 1474448 -389.24984 -389.24984 -0.00071752045 -0.10215483 0.028209711 0.071792562 -389.24984 0 Loop time of 0.373094 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242164506 -389.249842004 -389.249842004 Force two-norm initial, final = 1.13833 0.00016364 Force max component initial, final = 1.08731 0.000123601 Final line search alpha, max atom move = 1 0.000123601 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28986 | 0.28986 | 0.28986 | 0.0 | 77.69 Neigh | 0.036868 | 0.036868 | 0.036868 | 0.0 | 9.88 Comm | 0.012521 | 0.012521 | 0.012521 | 0.0 | 3.36 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03333 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 99 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 : 1474448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474448 -389.17455 -389.17455 241.94168 -47.766221 9.6424184 763.94884 -389.17455 0 1474500 -389.17985 -389.17985 15.567242 -40.631718 100.42584 -13.092391 -389.17985 0 1474600 -389.18013 -389.18013 8.3524652 -0.77236492 8.2364375 17.593323 -389.18013 0 1474700 -389.18013 -389.18013 0.27668277 0.1258176 0.21844609 0.48578463 -389.18013 0 1474800 -389.18013 -389.18013 -0.24165917 -0.76486039 -0.66998394 0.7098668 -389.18013 0 1474900 -389.18013 -389.18013 -0.0046635081 -0.045983871 -0.014082764 0.046076111 -389.18013 0 1475000 -389.18013 -389.18013 0.017041953 0.008763707 0.030298082 0.012064069 -389.18013 0 1475100 -389.18013 -389.18013 -0.00086498501 -0.0016956572 0.00091156964 -0.0018108675 -389.18013 0 1475200 -389.18013 -389.18013 0.00049389286 0.00067274921 0.00033934079 0.00046958859 -389.18013 0 1475300 -389.18013 -389.18013 -4.2805271e-08 2.9742425e-08 -8.5240206e-08 -7.2918031e-08 -389.18013 0 1475397 -389.18013 -389.18013 -4.1837022e-09 -5.2143572e-09 -2.7827676e-09 -4.5539817e-09 -389.18013 0 Loop time of 0.733538 on 1 procs for 949 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 = -389.174553711 -389.180132832 -389.180132832 Force two-norm initial, final = 0.969298 1.16045e-11 Force max component initial, final = 0.924301 6.31172e-12 Final line search alpha, max atom move = 1 6.31172e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60102 | 0.60102 | 0.60102 | 0.0 | 81.93 Neigh | 0.041278 | 0.041278 | 0.041278 | 0.0 | 5.63 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 3.15 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.06703 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475397 -389.11395 -389.11395 153.98492 -117.75084 -36.298673 616.00427 -389.11395 0 1475400 -389.11492 -389.11492 46.171681 -261.86968 -517.46241 917.84713 -389.11492 0 1475500 -389.11767 -389.11767 14.776647 5.6349676 -7.7678633 46.462838 -389.11767 0 1475600 -389.11769 -389.11769 0.27469903 -1.3975348 2.230272 -0.0086400346 -389.11769 0 1475700 -389.11769 -389.11769 -0.083014651 -0.051338695 -0.08676002 -0.11094524 -389.11769 0 1475800 -389.11769 -389.11769 -0.12269869 -0.22252432 -0.094280905 -0.051290852 -389.11769 0 1475900 -389.11769 -389.11769 -1.6161e-05 0.00032227033 -0.0002701414 -0.00010061193 -389.11769 0 1476000 -389.11769 -389.11769 -2.4634174e-07 5.4362381e-06 -8.8645644e-06 2.6893011e-06 -389.11769 0 1476100 -389.11769 -389.11769 -7.2798322e-08 2.7694281e-07 -5.446465e-07 4.9308716e-08 -389.11769 0 1476200 -389.11769 -389.11769 1.439482e-08 1.530311e-08 1.6154788e-08 1.1726561e-08 -389.11769 0 1476202 -389.11769 -389.11769 2.5224955e-10 -1.9534803e-09 -2.9078407e-09 5.6180696e-09 -389.11769 0 Loop time of 0.625541 on 1 procs for 805 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 = -389.113949459 -389.117694896 -389.117694896 Force two-norm initial, final = 0.796121 9.3e-12 Force max component initial, final = 0.745612 6.79969e-12 Final line search alpha, max atom move = 1 6.79969e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51192 | 0.51192 | 0.51192 | 0.0 | 81.84 Neigh | 0.034857 | 0.034857 | 0.034857 | 0.0 | 5.57 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.20 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.05782 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1476202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476202 -389.06012 -389.06012 110.68825 -110.14958 -56.900254 499.11457 -389.06012 0 1476300 -389.06266 -389.06266 3.2666236 1.686814 3.9992207 4.1138362 -389.06266 0 1476400 -389.06268 -389.06268 0.12848539 0.12004048 -0.16934163 0.43475733 -389.06268 0 1476500 -389.06268 -389.06268 -0.20846352 -0.53343071 -0.19411331 0.10215345 -389.06268 0 1476600 -389.06268 -389.06268 -0.13174062 0.15008686 -0.50559222 -0.039716498 -389.06268 0 1476700 -389.06268 -389.06268 -0.00017255522 -0.0014576079 0.00059874701 0.00034119522 -389.06268 0 1476800 -389.06268 -389.06268 -4.6534804e-06 -3.8567605e-06 -5.8167457e-06 -4.2869349e-06 -389.06268 0 1476900 -389.06268 -389.06268 -3.7341487e-07 -3.944535e-07 -2.6021395e-07 -4.6557714e-07 -389.06268 0 1476917 -389.06268 -389.06268 6.0333768e-08 8.8411322e-09 1.4734508e-07 2.4815096e-08 -389.06268 0 Loop time of 0.52951 on 1 procs for 715 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 = -389.060116489 -389.062676594 -389.062676594 Force two-norm initial, final = 0.652349 7.64434e-10 Force max component initial, final = 0.604307 1.78444e-10 Final line search alpha, max atom move = 1 1.78444e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43635 | 0.43635 | 0.43635 | 0.0 | 82.41 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 4.96 Comm | 0.016862 | 0.016862 | 0.016862 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.04924 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1476917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476917 -389.01593 -389.01593 105.26746 -34.087736 -57.062657 406.95279 -389.01593 0 1477000 -389.01767 -389.01767 -1.174935 0.17452675 9.3841652 -13.083497 -389.01767 0 1477100 -389.0177 -389.0177 0.48610468 2.0867818 0.23408403 -0.86255175 -389.0177 0 1477200 -389.0177 -389.0177 0.36784227 0.71514658 -0.29571255 0.68409279 -389.0177 0 1477300 -389.0177 -389.0177 -0.4513578 -0.62269425 -0.37887491 -0.35250424 -389.0177 0 1477400 -389.0177 -389.0177 0.0012411903 2.8053579e-05 0.0023222002 0.0013733172 -389.0177 0 1477500 -389.0177 -389.0177 2.7893725e-05 1.4166622e-05 0.00014074466 -7.1230105e-05 -389.0177 0 1477600 -389.0177 -389.0177 5.6069918e-07 4.2781165e-07 2.3422503e-07 1.0200609e-06 -389.0177 0 1477700 -389.0177 -389.0177 2.5035912e-08 6.2883165e-08 2.054899e-09 1.0169672e-08 -389.0177 0 1477730 -389.0177 -389.0177 -1.5371153e-09 -4.0139326e-09 -5.2715948e-09 4.6741816e-09 -389.0177 0 Loop time of 0.618518 on 1 procs for 813 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015928455 -389.017695888 -389.017695888 Force two-norm initial, final = 0.524236 1.66147e-11 Force max component initial, final = 0.492839 6.38575e-12 Final line search alpha, max atom move = 1 6.38575e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51022 | 0.51022 | 0.51022 | 0.0 | 82.49 Neigh | 0.029016 | 0.029016 | 0.029016 | 0.0 | 4.69 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 3.17 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.0585 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1477730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477730 -388.98464 -388.98464 106.23922 50.519259 -50.308943 318.50734 -388.98464 0 1477800 -388.98574 -388.98574 5.3717965 9.0398349 12.550723 -5.4751688 -388.98574 0 1477900 -388.98576 -388.98576 -0.37833163 -1.5318338 0.45647414 -0.059635256 -388.98576 0 1478000 -388.98576 -388.98576 -0.57708029 0.93811662 -2.0434285 -0.62592898 -388.98576 0 1478100 -388.98576 -388.98576 -0.13589628 0.074000181 -0.14073091 -0.34095812 -388.98576 0 1478200 -388.98576 -388.98576 0.030131795 -0.038901894 -0.0078181439 0.13711542 -388.98576 0 1478300 -388.98576 -388.98576 -0.010678818 0.036211557 -0.027213768 -0.041034244 -388.98576 0 1478400 -388.98576 -388.98576 -0.010939103 -0.020240919 -0.022368042 0.0097916506 -388.98576 0 1478477 -388.98576 -388.98576 -0.00030023896 -0.0064376695 0.0048069683 0.00072998437 -388.98576 0 Loop time of 0.565396 on 1 procs for 747 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 = -388.984635209 -388.985756419 -388.985756419 Force two-norm initial, final = 0.41445 1.006e-05 Force max component initial, final = 0.385815 7.79937e-06 Final line search alpha, max atom move = 1 7.79937e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47348 | 0.47348 | 0.47348 | 0.0 | 83.74 Neigh | 0.019942 | 0.019942 | 0.019942 | 0.0 | 3.53 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 3.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.13 Other | | 0.05377 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1478477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478477 -388.96701 -388.96701 90.851795 93.182613 -41.213601 220.58637 -388.96701 0 1478500 -388.9675 -388.9675 -11.764528 -51.566257 -2.2016593 18.474332 -388.9675 0 1478600 -388.96756 -388.96756 0.057301527 -0.47375794 0.54283049 0.10283204 -388.96756 0 1478700 -388.96756 -388.96756 -0.18055285 0.028925331 -0.69529211 0.12470822 -388.96756 0 1478800 -388.96756 -388.96756 -0.014215963 -0.064000948 -0.017430474 0.038783532 -388.96756 0 1478900 -388.96756 -388.96756 -0.12880878 0.1772833 -0.46181173 -0.1018979 -388.96756 0 1479000 -388.96756 -388.96756 -0.0008737505 -0.0015552972 -0.0049913661 0.0039254118 -388.96756 0 1479100 -388.96756 -388.96756 -0.0036543028 -0.00345044 -0.0010672802 -0.0064451881 -388.96756 0 1479200 -388.96756 -388.96756 -0.00065466 -0.00067332634 -0.00067217835 -0.00061847529 -388.96756 0 1479297 -388.96756 -388.96756 -2.182953e-10 3.6843789e-08 3.7384716e-08 -7.4883391e-08 -388.96756 0 Loop time of 0.637714 on 1 procs for 820 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.967011905 -388.967564 -388.967564 Force two-norm initial, final = 0.306428 1.25149e-10 Force max component initial, final = 0.267259 9.07308e-11 Final line search alpha, max atom move = 1 9.07308e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53682 | 0.53682 | 0.53682 | 0.0 | 84.18 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.92 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 3.05 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.13 Other | | 0.06185 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1479297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479297 -388.9602 -388.9602 49.517292 64.55732 -26.571064 110.56562 -388.9602 0 1479300 -388.96021 -388.96021 46.992239 11.332842 22.377678 107.2662 -388.96021 0 1479400 -388.96034 -388.96034 3.8233532 10.974584 -0.37071283 0.8661886 -388.96034 0 1479500 -388.96034 -388.96034 0.75519526 0.043274644 1.0698879 1.1524233 -388.96034 0 1479600 -388.96034 -388.96034 0.053646483 0.033887015 0.20686248 -0.079810048 -388.96034 0 1479700 -388.96034 -388.96034 -0.00072417091 -0.0045004124 0.0017134096 0.00061448999 -388.96034 0 1479800 -388.96034 -388.96034 4.1454143e-05 4.0251905e-05 3.825656e-05 4.5853963e-05 -388.96034 0 1479900 -388.96034 -388.96034 -2.8681815e-07 -2.0584068e-07 -4.1001934e-07 -2.4459442e-07 -388.96034 0 1479999 -388.96034 -388.96034 -8.6760037e-09 -1.0800584e-08 -7.5848894e-09 -7.6425376e-09 -388.96034 0 Loop time of 0.524803 on 1 procs for 702 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960198828 -388.960336978 -388.960336978 Force two-norm initial, final = 0.16374 2.63199e-11 Force max component initial, final = 0.133983 1.30887e-11 Final line search alpha, max atom move = 1 1.30887e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44683 | 0.44683 | 0.44683 | 0.0 | 85.14 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 2.03 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.13 Other | | 0.05055 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479999 -388.96068 -388.96068 -1.6944593 3.9867425 -9.2760204 0.20589997 -388.96068 0 1480000 -388.96068 -388.96068 1.5807869 2.5507936 0.85462578 1.3369414 -388.96068 0 1480100 -388.96068 -388.96068 0.019947014 0.019629592 0.0052712008 0.03494025 -388.96068 0 1480200 -388.96068 -388.96068 2.5380553e-05 -6.8247391e-05 -0.00013601138 0.00028040043 -388.96068 0 1480300 -388.96068 -388.96068 4.2285592e-05 -7.8340811e-06 9.0103479e-05 4.4587379e-05 -388.96068 0 1480400 -388.96068 -388.96068 -5.6566094e-09 8.4769543e-07 9.1655149e-07 -1.7812168e-06 -388.96068 0 1480471 -388.96068 -388.96068 -1.5154371e-08 -1.9263027e-08 3.8000891e-08 -6.4200977e-08 -388.96068 0 Loop time of 0.329203 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 = -388.960679192 -388.960679539 -388.960679539 Force two-norm initial, final = 0.0125088 9.44273e-11 Force max component initial, final = 0.0112417 7.78053e-11 Final line search alpha, max atom move = 1 7.78053e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28652 | 0.28652 | 0.28652 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097167 | 0.0097167 | 0.0097167 | 0.0 | 2.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.14 Other | | 0.03241 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480471 -388.96888 -388.96888 -51.660939 -50.529093 6.7861505 -111.23988 -388.96888 0 1480500 -388.96903 -388.96903 -1.8197895 0.073076384 -4.1407099 -1.391735 -388.96903 0 1480600 -388.96904 -388.96904 4.9300041 1.0559817 4.8459432 8.8880875 -388.96904 0 1480700 -388.96904 -388.96904 0.089689519 0.090921178 0.16186871 0.016278666 -388.96904 0 1480800 -388.96904 -388.96904 0.019069621 0.054433066 -0.039633137 0.042408933 -388.96904 0 1480900 -388.96904 -388.96904 7.5476492e-06 -0.0020856217 0.0011760005 0.00093226416 -388.96904 0 1481000 -388.96904 -388.96904 -2.9957569e-07 -2.1585248e-07 -1.9469537e-07 -4.8817923e-07 -388.96904 0 1481100 -388.96904 -388.96904 5.1176333e-08 7.233893e-08 5.2250646e-08 2.8939424e-08 -388.96904 0 1481124 -388.96904 -388.96904 -8.3726374e-09 1.8741597e-08 -2.5059064e-08 -1.8800445e-08 -388.96904 0 Loop time of 0.460033 on 1 procs for 653 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968877401 -388.969043489 -388.969043489 Force two-norm initial, final = 0.155017 4.84997e-11 Force max component initial, final = 0.134812 3.03657e-11 Final line search alpha, max atom move = 1 3.03657e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.389 | 0.389 | 0.389 | 0.0 | 84.56 Neigh | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.87 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.05 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04308 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1481124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481124 -388.98866 -388.98866 -92.590498 -69.967171 17.645787 -225.45011 -388.98866 0 1481200 -388.98928 -388.98928 -2.5305597 -17.281189 -14.822551 24.512061 -388.98928 0 1481300 -388.98929 -388.98929 0.093439716 -2.2450353 0.65925085 1.8661036 -388.98929 0 1481400 -388.98929 -388.98929 0.080428999 0.10477324 0.10414933 0.032364421 -388.98929 0 1481500 -388.98929 -388.98929 -0.032081018 -0.095783177 0.03274 -0.033199878 -388.98929 0 1481600 -388.98929 -388.98929 8.8569245e-06 4.9752192e-06 -7.3883415e-06 2.8983896e-05 -388.98929 0 1481620 -388.98929 -388.98929 0.00010959933 0.00010497774 0.00013212414 9.169612e-05 -388.98929 0 Loop time of 0.346822 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988656194 -388.989294217 -388.989294217 Force two-norm initial, final = 0.29957 2.49016e-07 Force max component initial, final = 0.273195 1.6007e-07 Final line search alpha, max atom move = 1 1.6007e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2884 | 0.2884 | 0.2884 | 0.0 | 83.15 Neigh | 0.015594 | 0.015594 | 0.015594 | 0.0 | 4.50 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 3.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.13 Other | | 0.03137 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1481620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481620 -389.02275 -389.02275 -108.64572 -26.43831 21.843097 -321.34196 -389.02275 0 1481700 -389.02395 -389.02395 7.5723355 34.462019 14.515904 -26.260917 -389.02395 0 1481800 -389.024 -389.024 -1.4926572 0.58462121 0.11226066 -5.1748535 -389.024 0 1481900 -389.024 -389.024 0.19627996 0.4320573 0.63596828 -0.47918571 -389.024 0 1482000 -389.024 -389.024 0.010842467 0.0014709506 0.029323539 0.0017329112 -389.024 0 1482100 -389.024 -389.024 0.0040400163 0.019902778 0.026999395 -0.034782123 -389.024 0 1482200 -389.024 -389.024 1.9871045e-06 -9.9085615e-05 3.6438326e-05 6.8608602e-05 -389.024 0 1482300 -389.024 -389.024 -4.9871429e-08 -5.8975501e-07 6.5831348e-07 -2.1817276e-07 -389.024 0 1482400 -389.024 -389.024 5.1220413e-08 -1.7879491e-07 4.4650915e-07 -1.14053e-07 -389.024 0 1482468 -389.024 -389.024 8.0181092e-09 2.871604e-09 1.4854549e-08 6.3281746e-09 -389.024 0 Loop time of 0.625276 on 1 procs for 848 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 = -389.022745578 -389.024002068 -389.024002068 Force two-norm initial, final = 0.410223 2.46112e-11 Force max component initial, final = 0.389317 1.79922e-11 Final line search alpha, max atom move = 1 1.79922e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50217 | 0.50217 | 0.50217 | 0.0 | 80.31 Neigh | 0.044428 | 0.044428 | 0.044428 | 0.0 | 7.11 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 3.27 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.13 Other | | 0.05729 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482468 -389.06986 -389.06986 -97.599338 62.900134 25.150082 -380.84823 -389.06986 0 1482500 -389.07143 -389.07143 -13.644481 -106.57558 47.891036 17.751104 -389.07143 0 1482600 -389.07167 -389.07167 11.194945 25.264912 -7.4219876 15.741912 -389.07167 0 1482700 -389.07167 -389.07167 -0.075488019 0.72542106 -0.62877154 -0.32311357 -389.07167 0 1482800 -389.07167 -389.07167 0.24839959 0.35025824 0.77476385 -0.37982331 -389.07167 0 1482900 -389.07167 -389.07167 -0.025237847 -0.051392596 0.069122153 -0.093443097 -389.07167 0 1483000 -389.07167 -389.07167 -0.0001059622 -0.00030579737 -6.340685e-05 5.1317618e-05 -389.07167 0 1483002 -389.07167 -389.07167 0.0001250792 0.0007260982 -0.0021421698 0.0017913092 -389.07167 0 Loop time of 0.416156 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069857858 -389.071672274 -389.071672274 Force two-norm initial, final = 0.492552 3.50182e-06 Force max component initial, final = 0.461298 2.59407e-06 Final line search alpha, max atom move = 1 2.59407e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33285 | 0.33285 | 0.33285 | 0.0 | 79.98 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 7.33 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.0385 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 80 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 : 1483002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483002 -389.12592 -389.12592 -87.780231 141.35725 24.212701 -428.91065 -389.12592 0 1483100 -389.12829 -389.12829 4.3801431 17.219802 -15.76968 11.690307 -389.12829 0 1483200 -389.12832 -389.12832 1.125272 0.77139975 2.5662381 0.038178259 -389.12832 0 1483300 -389.12832 -389.12832 -1.5082743 -1.085519 -0.45813127 -2.9811726 -389.12832 0 1483400 -389.12832 -389.12832 0.92620491 0.23204406 2.038196 0.50837468 -389.12832 0 1483500 -389.12832 -389.12832 0.0042717239 0.0011219251 -0.0034274641 0.015120711 -389.12832 0 1483530 -389.12832 -389.12832 0.0065282226 0.016879472 0.0016722809 0.0010329148 -389.12832 0 Loop time of 0.407909 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125918863 -389.128321697 -389.128321697 Force two-norm initial, final = 0.57615 2.11389e-05 Force max component initial, final = 0.519389 2.04338e-05 Final line search alpha, max atom move = 1 2.04338e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32588 | 0.32588 | 0.32588 | 0.0 | 79.89 Neigh | 0.031374 | 0.031374 | 0.031374 | 0.0 | 7.69 Comm | 0.013253 | 0.013253 | 0.013253 | 0.0 | 3.25 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.12 Other | | 0.03682 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1483530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483530 -389.18732 -389.18732 -122.04951 140.60994 7.541212 -514.29969 -389.18732 0 1483600 -389.19063 -389.19063 14.015419 1.8268544 17.802815 22.416586 -389.19063 0 1483700 -389.19071 -389.19071 -0.16836383 2.9710486 -2.847978 -0.62816208 -389.19071 0 1483800 -389.19071 -389.19071 0.18426075 -0.79120003 0.6397898 0.70419249 -389.19071 0 1483900 -389.19071 -389.19071 0.059717843 0.21064252 -0.24446045 0.21297146 -389.19071 0 1484000 -389.19071 -389.19071 0.12353778 0.5319015 -0.020377955 -0.14091021 -389.19071 0 1484100 -389.19071 -389.19071 0.077573582 -0.016378162 0.10258983 0.14650908 -389.19071 0 1484200 -389.19071 -389.19071 0.022019536 0.029189353 0.0036188624 0.033250392 -389.19071 0 1484254 -389.19071 -389.19071 0.00098125406 0.00022290481 -0.00021756555 0.0029384229 -389.19071 0 Loop time of 0.534319 on 1 procs for 724 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 = -389.187316398 -389.190711477 -389.190711477 Force two-norm initial, final = 0.679099 4.68057e-06 Force max component initial, final = 0.622649 3.5577e-06 Final line search alpha, max atom move = 1 3.5577e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 82.85 Neigh | 0.024382 | 0.024382 | 0.024382 | 0.0 | 4.56 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.19 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.04942 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1484254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484254 -389.25391 -389.25391 -217.68186 49.927165 -27.665831 -675.3069 -389.25391 0 1484300 -389.25881 -389.25881 -34.627272 5.8323563 -33.387211 -76.326961 -389.25881 0 1484400 -389.25921 -389.25921 -3.6829704 -3.4026462 -24.967477 17.321212 -389.25921 0 1484500 -389.25923 -389.25923 -0.35581911 -0.76699491 -0.015279158 -0.28518326 -389.25923 0 1484600 -389.25923 -389.25923 1.9197918 2.4515618 2.0135767 1.2942369 -389.25923 0 1484700 -389.25923 -389.25923 -0.017829975 0.028419101 0.0010035575 -0.082912584 -389.25923 0 1484800 -389.25923 -389.25923 -0.06509003 -0.1379357 -0.064122617 0.0067882313 -389.25923 0 1484900 -389.25923 -389.25923 0.014084453 0.021058272 0.018676189 0.0025188977 -389.25923 0 1485000 -389.25923 -389.25923 -0.0017422968 -0.0019926973 -0.0017021342 -0.0015320589 -389.25923 0 1485100 -389.25923 -389.25923 7.182389e-06 2.7060817e-06 1.1958793e-05 6.8822926e-06 -389.25923 0 1485166 -389.25923 -389.25923 -1.6411376e-09 -1.1313022e-08 9.319781e-09 -2.9301713e-09 -389.25923 0 Loop time of 0.712387 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 = -389.253905013 -389.259228541 -389.259228541 Force two-norm initial, final = 0.857938 2.71126e-11 Force max component initial, final = 0.817346 1.36857e-11 Final line search alpha, max atom move = 1 1.36857e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56236 | 0.56236 | 0.56236 | 0.0 | 78.94 Neigh | 0.062181 | 0.062181 | 0.062181 | 0.0 | 8.73 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 3.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.12 Other | | 0.06322 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 172 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 : 1485166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485166 -389.32945 -389.32945 -325.10019 -38.657313 -54.274672 -882.36858 -389.32945 0 1485200 -389.33668 -389.33668 -0.17697914 -110.67676 120.66383 -10.518012 -389.33668 0 1485300 -389.33759 -389.33759 -9.0417372 -8.2942607 -17.926219 -0.90473146 -389.33759 0 1485400 -389.33762 -389.33762 0.31203387 1.9404822 -0.76004528 -0.2443353 -389.33762 0 1485500 -389.33762 -389.33762 -0.98101955 -0.74840378 -2.2894494 0.094794575 -389.33762 0 1485600 -389.33762 -389.33762 0.0097774053 0.089285058 -0.069822858 0.0098700153 -389.33762 0 1485700 -389.33762 -389.33762 -3.5442787e-05 0.00027617668 0.00010906153 -0.00049156657 -389.33762 0 1485800 -389.33762 -389.33762 -3.984138e-05 -6.2757989e-05 -2.8114763e-05 -2.8651388e-05 -389.33762 0 1485900 -389.33762 -389.33762 3.4127649e-09 -1.0389012e-08 -3.2868745e-08 5.3496052e-08 -389.33762 0 1486000 -389.33762 -389.33762 1.2468033e-09 1.1905965e-09 2.4375978e-09 1.1221566e-10 -389.33762 0 1486077 -389.33762 -389.33762 6.0176594e-09 9.2994252e-09 4.5277848e-09 4.2257681e-09 -389.33762 0 Loop time of 0.677901 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329450657 -389.33761908 -389.33761908 Force two-norm initial, final = 1.10998 1.39536e-11 Force max component initial, final = 1.06749 1.1243e-11 Final line search alpha, max atom move = 1 1.1243e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54546 | 0.54546 | 0.54546 | 0.0 | 80.46 Neigh | 0.048049 | 0.048049 | 0.048049 | 0.0 | 7.09 Comm | 0.022231 | 0.022231 | 0.022231 | 0.0 | 3.28 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06115 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486077 -389.41724 -389.41724 -374.72995 -45.655916 -45.6287 -1032.9052 -389.41724 0 1486100 -389.42554 -389.42554 -22.718612 3.3513552 -89.393794 17.886602 -389.42554 0 1486200 -389.42744 -389.42744 -48.030987 18.306773 -109.26116 -53.138577 -389.42744 0 1486300 -389.42754 -389.42754 -2.0076594 -3.8757612 -1.9247815 -0.22243537 -389.42754 0 1486400 -389.42754 -389.42754 -0.30591761 -0.76577167 0.25871323 -0.41069441 -389.42754 0 1486500 -389.42754 -389.42754 0.0053005754 0.0074311527 -0.0001336136 0.0086041871 -389.42754 0 1486600 -389.42754 -389.42754 0.00012765304 0.00011464134 0.00021878573 4.9532058e-05 -389.42754 0 1486606 -389.42754 -389.42754 2.9488122e-05 0.00061371047 -0.00024596737 -0.00027927873 -389.42754 0 Loop time of 0.447647 on 1 procs for 529 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 = -389.417244065 -389.427544159 -389.427544159 Force two-norm initial, final = 1.29199 9.57035e-07 Force max component initial, final = 1.24882 7.41424e-07 Final line search alpha, max atom move = 1 7.41424e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33735 | 0.33735 | 0.33735 | 0.0 | 75.36 Neigh | 0.054803 | 0.054803 | 0.054803 | 0.0 | 12.24 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 3.52 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.12 Other | | 0.03909 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 155 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 : 1486606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486606 -389.51364 -389.51364 -362.98101 -19.15764 -18.01074 -1051.7747 -389.51364 0 1486700 -389.52355 -389.52355 -4.7887056 -8.5163085 -15.719152 9.8693435 -389.52355 0 1486800 -389.52376 -389.52376 -1.2837141 -2.3782126 -11.718917 10.245988 -389.52376 0 1486900 -389.52376 -389.52376 -1.3208788 -1.1422607 -1.0180307 -1.802345 -389.52376 0 1487000 -389.52377 -389.52377 -0.12037349 -0.33469551 -0.31198612 0.28556115 -389.52377 0 1487100 -389.52377 -389.52377 -0.068522338 -0.092012524 -0.076649908 -0.036904581 -389.52377 0 1487200 -389.52377 -389.52377 -0.30241496 -0.30240635 0.064475379 -0.66931391 -389.52377 0 1487300 -389.52377 -389.52377 -0.035481375 -0.043853212 -0.04259613 -0.019994781 -389.52377 0 1487400 -389.52377 -389.52377 -0.0018012887 0.00036167088 -0.01199055 0.0062250131 -389.52377 0 1487500 -389.52377 -389.52377 3.1562872e-06 -0.0023026223 0.00065708678 0.0016550044 -389.52377 0 1487600 -389.52377 -389.52377 -1.5366147e-05 8.1020063e-06 -2.3392871e-05 -3.0807577e-05 -389.52377 0 1487700 -389.52377 -389.52377 3.9370908e-08 9.8050017e-08 9.618609e-08 -7.6123382e-08 -389.52377 0 1487787 -389.52377 -389.52377 7.5265311e-09 3.316714e-09 1.4709511e-08 4.5533679e-09 -389.52377 0 Loop time of 0.870363 on 1 procs for 1181 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513637048 -389.523765612 -389.523765612 Force two-norm initial, final = 1.31283 2.43494e-11 Force max component initial, final = 1.27073 1.7761e-11 Final line search alpha, max atom move = 1 1.7761e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71317 | 0.71317 | 0.71317 | 0.0 | 81.94 Neigh | 0.047512 | 0.047512 | 0.047512 | 0.0 | 5.46 Comm | 0.027804 | 0.027804 | 0.027804 | 0.0 | 3.19 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.13 Other | | 0.08051 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 132 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 : 1487787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487787 -389.60767 -389.60767 -329.43522 -40.756839 2.0721288 -949.62094 -389.60767 0 1487800 -389.61388 -389.61388 -1.9687844 40.927696 111.47865 -158.3127 -389.61388 0 1487900 -389.61573 -389.61573 -5.9328565 22.06496 -29.188001 -10.675529 -389.61573 0 1488000 -389.61578 -389.61578 -3.5546484 -6.1976309 -1.9448532 -2.5214609 -389.61578 0 1488100 -389.61578 -389.61578 -0.0067445956 -0.91747893 0.24270416 0.65454098 -389.61578 0 1488200 -389.61578 -389.61578 -0.0066916032 -0.0037615379 0.0015481242 -0.017861396 -389.61578 0 1488300 -389.61578 -389.61578 -0.034590719 -0.020375375 -0.048677961 -0.03471882 -389.61578 0 1488400 -389.61578 -389.61578 -0.00048772617 -0.00037925474 -0.00061553031 -0.00046839347 -389.61578 0 1488500 -389.61578 -389.61578 3.4578871e-07 -1.52488e-06 1.3735077e-06 1.1887384e-06 -389.61578 0 1488572 -389.61578 -389.61578 -5.8864242e-09 -3.0759329e-08 4.8978604e-09 8.2021957e-09 -389.61578 0 Loop time of 0.58924 on 1 procs for 785 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 = -389.607672859 -389.615779227 -389.615779227 Force two-norm initial, final = 1.18847 8.68506e-11 Force max component initial, final = 1.14657 3.71159e-11 Final line search alpha, max atom move = 1 3.71159e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47315 | 0.47315 | 0.47315 | 0.0 | 80.30 Neigh | 0.041311 | 0.041311 | 0.041311 | 0.0 | 7.01 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.31 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.12 Other | | 0.0544 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1488572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488572 -389.68688 -389.68688 -290.9425 -115.89408 14.067068 -771.00047 -389.68688 0 1488600 -389.69155 -389.69155 -39.14692 -41.817966 -67.047424 -8.5753701 -389.69155 0 1488700 -389.69214 -389.69214 -4.8842288 0.87173675 -4.2612289 -11.263194 -389.69214 0 1488800 -389.69215 -389.69215 -0.28931388 0.33867589 -1.0404898 -0.16612769 -389.69215 0 1488900 -389.69215 -389.69215 -0.095534221 -0.13924836 -0.12435912 -0.022995179 -389.69215 0 1489000 -389.69215 -389.69215 0.0012342506 0.0056846795 0.051646413 -0.053628341 -389.69215 0 1489046 -389.69215 -389.69215 0.0010120694 0.0055974245 -0.010471766 0.0079105495 -389.69215 0 Loop time of 0.393074 on 1 procs for 474 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 = -389.686878439 -389.692146893 -389.692146893 Force two-norm initial, final = 0.976342 4.01374e-05 Force max component initial, final = 0.930418 1.26318e-05 Final line search alpha, max atom move = 1 1.26318e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30128 | 0.30128 | 0.30128 | 0.0 | 76.65 Neigh | 0.041658 | 0.041658 | 0.041658 | 0.0 | 10.60 Comm | 0.01373 | 0.01373 | 0.01373 | 0.0 | 3.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.12 Other | | 0.03581 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 116 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 : 1489046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489046 -389.7402 -389.7402 -229.14417 -194.44589 41.458143 -534.44475 -389.7402 0 1489100 -389.74252 -389.74252 -53.569268 -9.5062794 -45.331194 -105.87033 -389.74252 0 1489200 -389.74259 -389.74259 0.52768288 0.04855764 0.77158234 0.76290866 -389.74259 0 1489300 -389.74259 -389.74259 -0.53552808 -0.36100069 -0.68400892 -0.56157463 -389.74259 0 1489400 -389.74259 -389.74259 -0.0056034883 -0.0041708311 -0.003320115 -0.0093195187 -389.74259 0 1489500 -389.74259 -389.74259 -0.0018021214 -0.0025999633 0.0010022143 -0.003808615 -389.74259 0 1489600 -389.74259 -389.74259 -0.0017859999 -0.0027166787 -0.0012104825 -0.0014308387 -389.74259 0 1489700 -389.74259 -389.74259 -4.7659539e-06 -1.4601334e-05 2.7572087e-07 2.775198e-08 -389.74259 0 1489800 -389.74259 -389.74259 -5.7702154e-08 -3.9240585e-07 1.0001272e-07 1.1928667e-07 -389.74259 0 1489850 -389.74259 -389.74259 4.702387e-08 2.4220818e-08 6.66554e-08 5.0195391e-08 -389.74259 0 Loop time of 0.607447 on 1 procs for 804 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 = -389.740204 -389.74259486 -389.74259486 Force two-norm initial, final = 0.710799 1.05437e-10 Force max component initial, final = 0.644685 8.03776e-11 Final line search alpha, max atom move = 1 8.03776e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50215 | 0.50215 | 0.50215 | 0.0 | 82.67 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 4.58 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 3.18 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.13 Other | | 0.05727 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1489850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489850 -389.75978 -389.75978 -143.19021 -253.22235 84.337923 -260.6862 -389.75978 0 1489900 -389.76023 -389.76023 -3.9175063 -2.3675055 2.7736679 -12.158681 -389.76023 0 1490000 -389.76025 -389.76025 -0.65986363 -0.94730714 0.20783322 -1.240117 -389.76025 0 1490100 -389.76025 -389.76025 0.63302404 0.87896886 0.25822102 0.76188225 -389.76025 0 1490200 -389.76025 -389.76025 -0.052203086 -0.052573056 -0.0493861 -0.054650103 -389.76025 0 1490300 -389.76025 -389.76025 -0.0040499026 0.0005483271 -0.0087561802 -0.0039418549 -389.76025 0 1490400 -389.76025 -389.76025 -8.6122464e-05 -0.00036132619 0.00019726406 -9.4305253e-05 -389.76025 0 1490471 -389.76025 -389.76025 3.5631469e-06 1.703922e-06 7.0223109e-06 1.9632078e-06 -389.76025 0 Loop time of 0.442582 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 = -389.759779476 -389.7602519 -389.7602519 Force two-norm initial, final = 0.456048 4.51435e-08 Force max component initial, final = 0.314367 1.24133e-08 Final line search alpha, max atom move = 1 1.24133e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36744 | 0.36744 | 0.36744 | 0.0 | 83.02 Neigh | 0.019823 | 0.019823 | 0.019823 | 0.0 | 4.48 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 3.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04089 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1490471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490471 -389.74434 -389.74434 -42.928636 -283.59912 126.79612 28.017095 -389.74434 0 1490500 -389.74444 -389.74444 -1.8507453 -2.9470976 -3.2933392 0.68820099 -389.74444 0 1490600 -389.74444 -389.74444 0.0035757118 -0.010666098 0.02754033 -0.0061470968 -389.74444 0 1490700 -389.74444 -389.74444 -0.00095976851 0.0065780539 0.0050738506 -0.01453121 -389.74444 0 1490800 -389.74444 -389.74444 -0.0013095764 6.9575056e-05 -0.0019707355 -0.0020275689 -389.74444 0 1490900 -389.74444 -389.74444 -5.8780173e-05 -7.9324151e-06 -2.2426943e-05 -0.00014598116 -389.74444 0 1490987 -389.74444 -389.74444 1.4657658e-08 5.5947366e-08 -1.7417809e-07 1.622037e-07 -389.74444 0 Loop time of 0.33872 on 1 procs for 516 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 = -389.744341488 -389.744441182 -389.744441182 Force two-norm initial, final = 0.377873 2.97695e-10 Force max component initial, final = 0.341941 2.09976e-10 Final line search alpha, max atom move = 1 2.09976e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29419 | 0.29419 | 0.29419 | 0.0 | 86.85 Neigh | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.38 Comm | 0.010125 | 0.010125 | 0.010125 | 0.0 | 2.99 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.11 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.13 Other | | 0.03234 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490987 -389.70025 -389.70025 61.716873 -275.00684 156.66103 303.49642 -389.70025 0 1491000 -389.70116 -389.70116 -19.04318 -25.727913 0.65525131 -32.056878 -389.70116 0 1491100 -389.70129 -389.70129 -2.41336 -3.1610418 1.7495611 -5.8285992 -389.70129 0 1491200 -389.7013 -389.7013 -0.14454613 -0.13632322 0.15198246 -0.44929762 -389.7013 0 1491300 -389.7013 -389.7013 -0.1579499 -0.48852846 -0.28551586 0.30019462 -389.7013 0 1491400 -389.7013 -389.7013 0.04439582 0.008999749 0.040715756 0.083471955 -389.7013 0 1491500 -389.7013 -389.7013 -0.00060996382 0.00067931404 0.0013473874 -0.0038565929 -389.7013 0 1491600 -389.7013 -389.7013 0.00040393344 -0.0040157647 0.0026706777 0.0025568874 -389.7013 0 1491700 -389.7013 -389.7013 6.0246255e-07 -5.2004037e-05 1.6529561e-05 3.7281864e-05 -389.7013 0 1491800 -389.7013 -389.7013 6.1162076e-08 1.527693e-06 -9.8252779e-07 -3.6167894e-07 -389.7013 0 1491843 -389.7013 -389.7013 -2.0846908e-09 -1.9714792e-09 -3.0051599e-09 -1.2774333e-09 -389.7013 0 Loop time of 0.621284 on 1 procs for 856 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 = -389.700246752 -389.701296351 -389.701296351 Force two-norm initial, final = 0.544778 8.22566e-12 Force max component initial, final = 0.365918 3.62315e-12 Final line search alpha, max atom move = 1 3.62315e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52118 | 0.52118 | 0.52118 | 0.0 | 83.89 Neigh | 0.022105 | 0.022105 | 0.022105 | 0.0 | 3.56 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.13 Other | | 0.05768 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1491843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491843 -389.75222 -389.75222 -203.66496 -46.222871 -50.31714 -514.45488 -389.75222 0 1491900 -389.7543 -389.7543 5.7332037 -4.4059196 24.948607 -3.343076 -389.7543 0 1492000 -389.75441 -389.75441 0.60283418 5.9220052 6.7693822 -10.882885 -389.75441 0 1492100 -389.75441 -389.75441 -0.48177202 -0.71150909 0.49363352 -1.2274405 -389.75441 0 1492200 -389.75441 -389.75441 0.059716998 1.9731569 -0.23138056 -1.5626254 -389.75441 0 1492300 -389.75441 -389.75441 -0.049461383 0.10525955 0.0402826 -0.2939263 -389.75441 0 1492337 -389.75441 -389.75441 -0.0120539 -0.023937426 -0.0031570204 -0.0090672539 -389.75441 0 Loop time of 0.419758 on 1 procs for 494 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 = -389.752222147 -389.754414464 -389.754414464 Force two-norm initial, final = 0.649412 3.18837e-05 Force max component initial, final = 0.620327 2.88556e-05 Final line search alpha, max atom move = 1 2.88556e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31634 | 0.31634 | 0.31634 | 0.0 | 75.36 Neigh | 0.051846 | 0.051846 | 0.051846 | 0.0 | 12.35 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 3.52 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.03624 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 142 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 : 1492337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492337 -389.69964 -389.69964 133.67157 -251.50383 207.888 444.63052 -389.69964 0 1492400 -389.70147 -389.70147 15.088833 28.56336 -13.201055 29.904195 -389.70147 0 1492500 -389.7015 -389.7015 -0.34426148 0.49458347 2.3337122 -3.8610801 -389.7015 0 1492600 -389.7015 -389.7015 -0.2808601 -0.52215208 -0.63501201 0.31458381 -389.7015 0 1492700 -389.7015 -389.7015 0.044203129 0.068510785 0.036091459 0.028007143 -389.7015 0 1492800 -389.7015 -389.7015 0.004263543 0.013938218 0.0083409608 -0.0094885501 -389.7015 0 1492900 -389.7015 -389.7015 0.00030146409 0.00067604335 0.00091541311 -0.00068706418 -389.7015 0 1493000 -389.7015 -389.7015 5.0224408e-06 3.7061719e-05 -1.4923781e-05 -7.0706162e-06 -389.7015 0 1493100 -389.7015 -389.7015 -1.0663017e-07 -6.7623313e-08 -1.0775801e-07 -1.4450918e-07 -389.7015 0 1493132 -389.7015 -389.7015 1.9993597e-09 5.0845849e-10 9.3274628e-10 4.5568743e-09 -389.7015 0 Loop time of 0.591261 on 1 procs for 795 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.699643125 -389.701501933 -389.701501933 Force two-norm initial, final = 0.686696 2.08457e-11 Force max component initial, final = 0.535993 5.49288e-12 Final line search alpha, max atom move = 1 5.49288e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49568 | 0.49568 | 0.49568 | 0.0 | 83.83 Neigh | 0.020889 | 0.020889 | 0.020889 | 0.0 | 3.53 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 3.09 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.05 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.13 Other | | 0.05541 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1493132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493132 -389.63714 -389.63714 209.93503 -172.36489 205.20614 596.96384 -389.63714 0 1493200 -389.64 -389.64 -20.199811 -50.771526 13.064524 -22.892432 -389.64 0 1493300 -389.6401 -389.6401 5.7444071 7.6631544 6.1332783 3.4367887 -389.6401 0 1493400 -389.64011 -389.64011 1.812079 2.3219206 1.4223354 1.691981 -389.64011 0 1493500 -389.64011 -389.64011 0.61212567 0.82492471 -0.30083604 1.3122883 -389.64011 0 1493600 -389.64011 -389.64011 -0.029983183 -0.024967782 0.077546175 -0.14252794 -389.64011 0 1493647 -389.64011 -389.64011 -0.0075138726 -0.022488228 0.023115915 -0.023169305 -389.64011 0 Loop time of 0.416745 on 1 procs for 515 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 = -389.637138103 -389.640110151 -389.640110151 Force two-norm initial, final = 0.817102 4.86646e-05 Force max component initial, final = 0.719761 2.79343e-05 Final line search alpha, max atom move = 1 2.79343e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31009 | 0.31009 | 0.31009 | 0.0 | 74.41 Neigh | 0.056956 | 0.056956 | 0.056956 | 0.0 | 13.67 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.54 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.12 Other | | 0.03436 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493647 -389.57747 -389.57747 253.23844 -75.098573 191.12994 643.68396 -389.57747 0 1493700 -389.58063 -389.58063 -3.945864 2.5723767 -1.6129872 -12.796982 -389.58063 0 1493800 -389.58079 -389.58079 0.20857145 1.2100068 -1.0664931 0.48220068 -389.58079 0 1493900 -389.5808 -389.5808 0.54734669 0.84241194 1.3421368 -0.54250863 -389.5808 0 1494000 -389.5808 -389.5808 0.071568268 0.25103528 0.73552692 -0.7718574 -389.5808 0 1494100 -389.5808 -389.5808 -0.16869878 -0.20299299 -0.10237885 -0.20072452 -389.5808 0 1494200 -389.5808 -389.5808 0.0047687926 -0.003992623 0.0041060527 0.014192948 -389.5808 0 1494300 -389.5808 -389.5808 4.1509145e-05 4.9097206e-05 0.00011018065 -3.4750425e-05 -389.5808 0 1494358 -389.5808 -389.5808 2.8780004e-05 2.9844838e-05 2.9336395e-05 2.7158779e-05 -389.5808 0 Loop time of 0.54768 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.577470033 -389.580796597 -389.580796597 Force two-norm initial, final = 0.844284 6.05275e-08 Force max component initial, final = 0.776317 3.60091e-08 Final line search alpha, max atom move = 1 3.60091e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 81.48 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 5.77 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.05096 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1494358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494358 -389.52824 -389.52824 269.29379 22.698563 167.36642 617.81639 -389.52824 0 1494400 -389.53107 -389.53107 129.66402 183.00849 155.47391 50.509654 -389.53107 0 1494500 -389.53126 -389.53126 -0.27057346 0.044603138 0.31829058 -1.1746141 -389.53126 0 1494600 -389.53126 -389.53126 -0.07278415 1.6042117 0.022494823 -1.845059 -389.53126 0 1494700 -389.53126 -389.53126 -0.26844926 -0.69780249 -1.005645 0.89809966 -389.53126 0 1494800 -389.53126 -389.53126 0.10300353 0.1537086 0.23724255 -0.08194058 -389.53126 0 1494900 -389.53126 -389.53126 -0.21230462 -0.22843127 -0.044223689 -0.36425891 -389.53126 0 1495000 -389.53126 -389.53126 0.0061217303 -0.020833835 -0.008306462 0.047505488 -389.53126 0 1495100 -389.53126 -389.53126 0.00016659416 -0.00044628244 -0.00040118467 0.0013472496 -389.53126 0 1495200 -389.53126 -389.53126 1.8178437e-07 8.5676093e-07 1.391963e-07 -4.5060413e-07 -389.53126 0 1495300 -389.53126 -389.53126 -1.4986568e-07 -2.7266976e-07 -1.3386985e-07 -4.3057425e-08 -389.53126 0 1495325 -389.53126 -389.53126 1.6846724e-09 -2.5385402e-08 -1.2254917e-09 3.1664911e-08 -389.53126 0 Loop time of 0.735095 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528236778 -389.531260653 -389.531260653 Force two-norm initial, final = 0.799568 5.72491e-11 Force max component initial, final = 0.745385 3.82049e-11 Final line search alpha, max atom move = 1 3.82049e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61413 | 0.61413 | 0.61413 | 0.0 | 83.54 Neigh | 0.026166 | 0.026166 | 0.026166 | 0.0 | 3.56 Comm | 0.022899 | 0.022899 | 0.022899 | 0.0 | 3.12 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.13 Other | | 0.07078 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1495325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495325 -389.49353 -389.49353 245.87649 68.344969 130.44773 538.83678 -389.49353 0 1495400 -389.49573 -389.49573 23.714357 12.169816 37.280885 21.69237 -389.49573 0 1495500 -389.49578 -389.49578 -0.0032200099 -0.021388634 0.62479425 -0.61306564 -389.49578 0 1495600 -389.49578 -389.49578 0.97836987 0.69928366 1.1785795 1.0572464 -389.49578 0 1495700 -389.49578 -389.49578 0.018569494 0.024878137 0.032178427 -0.0013480813 -389.49578 0 1495800 -389.49578 -389.49578 4.0270687e-05 0.0012763157 -0.00022174499 -0.00093375861 -389.49578 0 1495900 -389.49578 -389.49578 6.0696293e-08 2.4355383e-07 2.6639263e-07 -3.2785758e-07 -389.49578 0 1496000 -389.49578 -389.49578 -3.1580591e-07 -4.925618e-07 -5.2995888e-07 7.5102958e-08 -389.49578 0 1496016 -389.49578 -389.49578 3.029635e-08 5.4906847e-08 1.6677236e-08 1.9304966e-08 -389.49578 0 Loop time of 0.526248 on 1 procs for 691 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493532698 -389.495781995 -389.495781995 Force two-norm initial, final = 0.695484 7.66341e-11 Force max component initial, final = 0.650347 6.62898e-11 Final line search alpha, max atom move = 1 6.62898e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43568 | 0.43568 | 0.43568 | 0.0 | 82.79 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 4.73 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.13 Other | | 0.04855 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1496016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496016 -389.4731 -389.4731 188.39265 54.94019 85.267927 424.96984 -389.4731 0 1496100 -389.47439 -389.47439 1.458578 6.4295812 -11.465187 9.4113396 -389.47439 0 1496200 -389.47442 -389.47442 0.17727609 0.38266638 -0.12751241 0.2766743 -389.47442 0 1496300 -389.47442 -389.47442 0.89922624 1.7899572 0.71280962 0.19491192 -389.47442 0 1496400 -389.47442 -389.47442 0.012367192 0.028176475 0.031084185 -0.022159085 -389.47442 0 1496500 -389.47442 -389.47442 -0.0005171221 -0.00060445948 -0.00050886459 -0.00043804224 -389.47442 0 1496600 -389.47442 -389.47442 -8.062572e-06 -1.7941035e-05 -5.442967e-06 -8.0371358e-07 -389.47442 0 1496700 -389.47442 -389.47442 4.2612942e-09 -6.4741885e-09 1.1009745e-08 8.2483258e-09 -389.47442 0 1496800 -389.47442 -389.47442 8.2917205e-09 -7.3182702e-09 2.5646705e-08 6.5467267e-09 -389.47442 0 1496807 -389.47442 -389.47442 -3.6225867e-09 -7.8346942e-09 9.558356e-10 -3.9889013e-09 -389.47442 0 Loop time of 0.583984 on 1 procs for 791 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 = -389.473095699 -389.474418724 -389.474418724 Force two-norm initial, final = 0.541944 1.32403e-11 Force max component initial, final = 0.513098 9.4617e-12 Final line search alpha, max atom move = 1 9.4617e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 82.75 Neigh | 0.02827 | 0.02827 | 0.02827 | 0.0 | 4.84 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.09 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.05357 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1496807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496807 -389.4635 -389.4635 128.72201 33.530739 47.752162 304.88314 -389.4635 0 1496900 -389.4641 -389.4641 0.061308097 0.7715364 -1.5386214 0.95100931 -389.4641 0 1497000 -389.4641 -389.4641 -0.26125718 -0.09181099 -0.54744179 -0.14451877 -389.4641 0 1497100 -389.4641 -389.4641 -0.35343761 0.31137783 -0.67149277 -0.70019789 -389.4641 0 1497200 -389.4641 -389.4641 -0.04718906 -0.17473667 0.0018975929 0.031271902 -389.4641 0 1497300 -389.4641 -389.4641 0.013433321 0.0096840625 0.021564945 0.0090509542 -389.4641 0 1497400 -389.4641 -389.4641 -0.0091486802 -0.0047822053 -0.016452044 -0.0062117914 -389.4641 0 1497500 -389.4641 -389.4641 0.00097910396 -0.0012722833 0.0043738309 -0.00016423573 -389.4641 0 1497600 -389.4641 -389.4641 -1.2148307e-06 1.1117394e-06 7.3570515e-07 -5.4919365e-06 -389.4641 0 1497700 -389.4641 -389.4641 -1.9077276e-09 2.9990861e-08 -4.1522892e-09 -3.1561755e-08 -389.4641 0 1497719 -389.4641 -389.4641 -1.5291095e-09 -1.6174214e-09 -4.2677222e-09 1.2978151e-09 -389.4641 0 Loop time of 0.666348 on 1 procs for 912 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463498205 -389.464099909 -389.464099909 Force two-norm initial, final = 0.382613 6.65779e-12 Force max component initial, final = 0.368211 5.15525e-12 Final line search alpha, max atom move = 1 5.15525e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56866 | 0.56866 | 0.56866 | 0.0 | 85.34 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 1.93 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.02 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.13 Other | | 0.06371 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1497719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497719 -389.46089 -389.46089 77.559656 20.537661 22.834009 189.3073 -389.46089 0 1497800 -389.46106 -389.46106 0.99192937 2.9971478 0.53574362 -0.55710334 -389.46106 0 1497900 -389.46106 -389.46106 0.082926917 0.011718657 0.12644691 0.11061519 -389.46106 0 1498000 -389.46106 -389.46106 0.18590728 0.15134862 0.33820176 0.068171469 -389.46106 0 1498100 -389.46106 -389.46106 -0.47160419 -0.44641933 -0.98443958 0.016046333 -389.46106 0 1498200 -389.46106 -389.46106 -0.0016030986 -0.0011446999 0.0031654853 -0.0068300812 -389.46106 0 1498233 -389.46106 -389.46106 -0.032731446 -0.038119896 -0.042616938 -0.017457504 -389.46106 0 Loop time of 0.403917 on 1 procs for 514 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460886134 -389.461060942 -389.461060942 Force two-norm initial, final = 0.233936 7.39933e-05 Force max component initial, final = 0.228673 5.14856e-05 Final line search alpha, max atom move = 1 5.14856e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33465 | 0.33465 | 0.33465 | 0.0 | 82.85 Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 4.45 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 3.11 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.03814 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1498233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498233 -389.46347 -389.46347 35.296305 22.917768 3.9410163 79.030132 -389.46347 0 1498300 -389.46349 -389.46349 -0.63085347 2.6887504 -0.92264129 -3.6586695 -389.46349 0 1498400 -389.4635 -389.4635 0.16192757 0.48805098 0.047721709 -0.049989969 -389.4635 0 1498500 -389.4635 -389.4635 -0.32622003 -0.061257386 -0.46984413 -0.44755858 -389.4635 0 1498600 -389.4635 -389.4635 0.048867787 0.047688389 0.043276862 0.05563811 -389.4635 0 1498700 -389.4635 -389.4635 0.0028744328 0.0055985759 0.0030701444 -4.5421817e-05 -389.4635 0 1498798 -389.4635 -389.4635 0.0076149223 0.017101526 0.0098280187 -0.004084778 -389.4635 0 Loop time of 0.413309 on 1 procs for 565 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 = -389.463469855 -389.463495753 -389.463495753 Force two-norm initial, final = 0.101052 2.56513e-05 Force max component initial, final = 0.0954755 2.0661e-05 Final line search alpha, max atom move = 1 2.0661e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35043 | 0.35043 | 0.35043 | 0.0 | 84.79 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 2.78 Comm | 0.012504 | 0.012504 | 0.012504 | 0.0 | 3.03 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.03824 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1498798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498798 -389.47293 -389.47293 -8.5047697 20.164969 -19.063092 -26.616187 -389.47293 0 1498800 -389.47294 -389.47294 -84.486195 -164.04324 -45.114195 -44.301153 -389.47294 0 1498900 -389.47307 -389.47307 0.38420968 0.28858141 0.48992133 0.37412629 -389.47307 0 1499000 -389.47307 -389.47307 0.011161338 0.032048704 0.019538482 -0.018103171 -389.47307 0 1499100 -389.47307 -389.47307 0.00044328487 0.00058201019 0.00013734013 0.0006105043 -389.47307 0 1499200 -389.47307 -389.47307 -2.9699106e-05 -2.9618569e-05 -2.9958499e-05 -2.952025e-05 -389.47307 0 1499300 -389.47307 -389.47307 -1.3133756e-09 1.5568775e-08 -2.2423527e-08 2.9146251e-09 -389.47307 0 1499360 -389.47307 -389.47307 1.089179e-09 1.8195378e-09 -1.2333883e-10 1.5713381e-09 -389.47307 0 Loop time of 0.411377 on 1 procs for 562 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 = -389.472933248 -389.473073419 -389.473073419 Force two-norm initial, final = 0.0715496 3.76517e-12 Force max component initial, final = 0.0321562 2.19818e-12 Final line search alpha, max atom move = 1 2.19818e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35277 | 0.35277 | 0.35277 | 0.0 | 85.75 Neigh | 0.0066781 | 0.0066781 | 0.0066781 | 0.0 | 1.62 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.14 Other | | 0.0391 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1499360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499360 -389.49216 -389.49216 -54.436123 7.940193 -51.020421 -120.22814 -389.49216 0 1499400 -389.49264 -389.49264 12.341483 2.6619003 19.903546 14.459002 -389.49264 0 1499500 -389.49266 -389.49266 -1.8829033 -0.57043078 -3.4778601 -1.600419 -389.49266 0 1499600 -389.49266 -389.49266 -0.087452576 -0.37999289 0.15429584 -0.036660677 -389.49266 0 1499700 -389.49266 -389.49266 -0.049254461 0.10167378 -0.11217627 -0.13726089 -389.49266 0 1499800 -389.49266 -389.49266 -0.0023781255 -0.0044002774 -0.0032801761 0.00054607697 -389.49266 0 1499900 -389.49266 -389.49266 5.4593902e-05 0.00013693748 -4.0709934e-05 6.7554156e-05 -389.49266 0 1500000 -389.49266 -389.49266 -1.3299773e-07 1.0755469e-06 -6.6366004e-07 -8.1088007e-07 -389.49266 0 1500059 -389.49266 -389.49266 1.5803996e-09 -8.3253239e-10 1.3855473e-09 4.1881839e-09 -389.49266 0 Loop time of 0.540096 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492158655 -389.492655547 -389.492655547 Force two-norm initial, final = 0.1834 1.48265e-11 Force max component initial, final = 0.145248 5.05962e-12 Final line search alpha, max atom move = 1 5.05962e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45569 | 0.45569 | 0.45569 | 0.0 | 84.37 Neigh | 0.014066 | 0.014066 | 0.014066 | 0.0 | 2.60 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.05261 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500059 -389.52284 -389.52284 -99.595667 -10.732435 -88.0163 -200.03827 -389.52284 0 1500100 -389.5238 -389.5238 9.1091143 19.539368 5.7356809 2.0522942 -389.5238 0 1500200 -389.52385 -389.52385 0.13104404 -1.6104834 -0.45256875 2.4561843 -389.52385 0 1500300 -389.52385 -389.52385 -0.051951145 0.088678848 -0.069736073 -0.17479621 -389.52385 0 1500400 -389.52385 -389.52385 -0.081941958 -0.31233875 -0.065917825 0.1324307 -389.52385 0 1500500 -389.52385 -389.52385 -0.0024471709 -0.0036279149 -0.0019032166 -0.0018103811 -389.52385 0 1500600 -389.52385 -389.52385 -0.00059733482 -0.00071319217 0.00022962319 -0.0013084355 -389.52385 0 1500679 -389.52385 -389.52385 1.6434925e-05 9.9408638e-05 8.9261868e-08 -5.0193125e-05 -389.52385 0 Loop time of 0.460509 on 1 procs for 620 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 = -389.52283806 -389.523846705 -389.523846705 Force two-norm initial, final = 0.293586 1.35792e-07 Force max component initial, final = 0.241639 1.20062e-07 Final line search alpha, max atom move = 1 1.20062e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38423 | 0.38423 | 0.38423 | 0.0 | 83.44 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 3.88 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.15 Other | | 0.04335 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1500679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500679 -389.56388 -389.56388 -114.07871 22.03294 -115.65223 -248.61684 -389.56388 0 1500700 -389.56517 -389.56517 34.531273 11.270821 56.863714 35.459284 -389.56517 0 1500800 -389.5653 -389.5653 0.82947831 4.4135411 2.0563429 -3.9814491 -389.5653 0 1500900 -389.5653 -389.5653 -0.63429899 -0.33356181 0.94522874 -2.5145639 -389.5653 0 1501000 -389.5653 -389.5653 0.15357558 -0.4721892 0.23777337 0.69514256 -389.5653 0 1501100 -389.5653 -389.5653 0.01096998 0.0094398471 0.014709207 0.0087608863 -389.5653 0 1501200 -389.5653 -389.5653 4.3544275e-05 5.1041305e-05 4.7191807e-05 3.2399713e-05 -389.5653 0 1501248 -389.5653 -389.5653 1.2593155e-06 -9.3505376e-06 1.4136319e-05 -1.0078345e-06 -389.5653 0 Loop time of 0.447555 on 1 procs for 569 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 = -389.563880946 -389.565298634 -389.565298634 Force two-norm initial, final = 0.364551 2.5273e-08 Force max component initial, final = 0.300264 1.70702e-08 Final line search alpha, max atom move = 1 1.70702e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37027 | 0.37027 | 0.37027 | 0.0 | 82.73 Neigh | 0.020742 | 0.020742 | 0.020742 | 0.0 | 4.63 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 3.11 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04199 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1501248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501248 -389.61086 -389.61086 -103.92275 94.435127 -130.13047 -276.0729 -389.61086 0 1501300 -389.61242 -389.61242 6.1653377 12.785234 -5.5084294 11.219209 -389.61242 0 1501400 -389.61246 -389.61246 0.12703302 -0.64805097 -0.71793878 1.7470888 -389.61246 0 1501500 -389.61246 -389.61246 0.19511209 0.90292833 0.96131268 -1.2789047 -389.61246 0 1501600 -389.61246 -389.61246 1.3219554 0.20606573 1.9703348 1.7894658 -389.61246 0 1501700 -389.61246 -389.61246 0.018286372 -0.0021268891 0.080416749 -0.023430743 -389.61246 0 1501800 -389.61246 -389.61246 -0.036157027 -0.15331655 0.042932882 0.0019125903 -389.61246 0 1501900 -389.61246 -389.61246 -0.011587947 -0.010582592 -0.01324743 -0.010933818 -389.61246 0 1502000 -389.61246 -389.61246 0.002970102 -0.0011347446 0.0054116654 0.0046333851 -389.61246 0 1502100 -389.61246 -389.61246 1.6377801e-06 2.619341e-06 7.0452405e-07 1.5894754e-06 -389.61246 0 1502200 -389.61246 -389.61246 1.0688527e-08 1.916633e-08 1.2653879e-08 2.4537165e-10 -389.61246 0 1502204 -389.61246 -389.61246 -1.258709e-08 -1.3539369e-08 -3.7243979e-09 -2.0497503e-08 -389.61246 0 Loop time of 0.677203 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.610863892 -389.612461268 -389.612461268 Force two-norm initial, final = 0.416455 3.33263e-11 Force max component initial, final = 0.333355 2.47503e-11 Final line search alpha, max atom move = 1 2.47503e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57118 | 0.57118 | 0.57118 | 0.0 | 84.34 Neigh | 0.022459 | 0.022459 | 0.022459 | 0.0 | 3.32 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 3.03 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.06196 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1502204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502204 -389.65749 -389.65749 -96.636867 150.60507 -137.89845 -302.61722 -389.65749 0 1502300 -389.65906 -389.65906 -2.7488756 -4.0404169 0.17418542 -4.3803953 -389.65906 0 1502400 -389.65907 -389.65907 0.11211686 0.57072072 0.43917576 -0.6735459 -389.65907 0 1502500 -389.65907 -389.65907 0.38331231 0.16413779 0.14717513 0.83862403 -389.65907 0 1502600 -389.65907 -389.65907 -0.045078697 -0.04126105 0.025907871 -0.11988291 -389.65907 0 1502700 -389.65907 -389.65907 0.0016637039 -0.0025971921 -0.007361582 0.014949886 -389.65907 0 1502800 -389.65907 -389.65907 0.00979963 0.0064984018 0.017025604 0.0058748839 -389.65907 0 1502900 -389.65907 -389.65907 -0.00027583632 -0.0018951147 0.0051188212 -0.0040512155 -389.65907 0 1503000 -389.65907 -389.65907 -1.7266368e-06 6.4880015e-05 -7.6236086e-05 6.1761612e-06 -389.65907 0 1503094 -389.65907 -389.65907 4.1655786e-09 2.6842068e-09 1.5284576e-08 -5.472047e-09 -389.65907 0 Loop time of 0.689824 on 1 procs for 890 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.657491401 -389.659068815 -389.659068815 Force two-norm initial, final = 0.465438 4.39173e-11 Force max component initial, final = 0.365335 1.84504e-11 Final line search alpha, max atom move = 1 1.84504e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57821 | 0.57821 | 0.57821 | 0.0 | 83.82 Neigh | 0.023782 | 0.023782 | 0.023782 | 0.0 | 3.45 Comm | 0.021419 | 0.021419 | 0.021419 | 0.0 | 3.11 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.13 Other | | 0.06535 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1503094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503094 -389.69688 -389.69688 -90.549892 176.52396 -141.28247 -306.89117 -389.69688 0 1503100 -389.6977 -389.6977 -104.49096 -164.20652 -134.68541 -14.580934 -389.6977 0 1503200 -389.69812 -389.69812 2.3775469 14.832513 6.2385747 -13.938448 -389.69812 0 1503300 -389.69813 -389.69813 -0.97884966 -0.69597974 -1.2109992 -1.0295701 -389.69813 0 1503400 -389.69813 -389.69813 0.031653522 0.018973077 -0.13534829 0.21133577 -389.69813 0 1503500 -389.69813 -389.69813 -0.41782923 -0.42752657 -0.41827123 -0.4076899 -389.69813 0 1503600 -389.69813 -389.69813 0.021264301 0.16459304 0.029333204 -0.13013334 -389.69813 0 1503700 -389.69813 -389.69813 0.00085742881 -0.004220355 0.0019998074 0.004792834 -389.69813 0 1503800 -389.69813 -389.69813 0.03572658 0.036080998 0.040156374 0.030942369 -389.69813 0 1503900 -389.69813 -389.69813 7.8477056e-05 6.0703529e-05 -7.1488687e-05 0.00024621633 -389.69813 0 1504000 -389.69813 -389.69813 1.3214205e-08 4.0805479e-07 9.6681574e-08 -4.6509375e-07 -389.69813 0 1504071 -389.69813 -389.69813 3.0702738e-09 2.4909992e-09 3.1526289e-09 3.5671934e-09 -389.69813 0 Loop time of 0.734563 on 1 procs for 977 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 = -389.696876991 -389.698126644 -389.698126644 Force two-norm initial, final = 0.476719 1.52653e-11 Force max component initial, final = 0.370424 4.30586e-12 Final line search alpha, max atom move = 1 4.30586e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61423 | 0.61423 | 0.61423 | 0.0 | 83.62 Neigh | 0.029886 | 0.029886 | 0.029886 | 0.0 | 4.07 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 3.05 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.06695 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 90 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 : 1504071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504071 -389.72138 -389.72138 -69.80149 180.55562 -137.91866 -252.04143 -389.72138 0 1504100 -389.72191 -389.72191 47.097057 23.614315 39.797998 77.878858 -389.72191 0 1504200 -389.72197 -389.72197 2.0722413 10.217921 -3.3784194 -0.62277777 -389.72197 0 1504300 -389.72198 -389.72198 0.21193796 0.59149312 -0.087836855 0.13215761 -389.72198 0 1504400 -389.72198 -389.72198 0.026181219 0.023269771 -0.00058777955 0.055861666 -389.72198 0 1504500 -389.72198 -389.72198 -0.0059244578 -0.0082052478 -0.012037196 0.0024690706 -389.72198 0 1504600 -389.72198 -389.72198 0.00025296875 -9.3264815e-05 0.00010483365 0.00074733743 -389.72198 0 1504700 -389.72198 -389.72198 -4.003196e-05 -3.9164104e-05 -1.3458764e-05 -6.7473011e-05 -389.72198 0 1504800 -389.72198 -389.72198 2.8807274e-05 3.4227308e-05 2.5164513e-05 2.703e-05 -389.72198 0 1504819 -389.72198 -389.72198 1.1275391e-07 -9.8183449e-07 -6.0893361e-07 1.9290298e-06 -389.72198 0 Loop time of 0.59346 on 1 procs for 748 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.721380933 -389.721975119 -389.721975119 Force two-norm initial, final = 0.416533 2.77406e-09 Force max component initial, final = 0.304164 2.32807e-09 Final line search alpha, max atom move = 1 2.32807e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46932 | 0.46932 | 0.46932 | 0.0 | 79.08 Neigh | 0.051765 | 0.051765 | 0.051765 | 0.0 | 8.72 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 3.26 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.07 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.11 Other | | 0.05198 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 126 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 : 1504819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504819 -389.72312 -389.72312 -24.666994 168.364 -122.83397 -119.531 -389.72312 0 1504900 -389.72319 -389.72319 -2.993533 -16.872478 -4.1899209 12.0818 -389.72319 0 1505000 -389.72319 -389.72319 -0.23130403 -0.87660709 0.28795255 -0.10525753 -389.72319 0 1505100 -389.72319 -389.72319 -0.42216916 0.49372674 -0.88973201 -0.8705022 -389.72319 0 1505200 -389.72319 -389.72319 -0.0055613789 -0.023783117 -0.027270254 0.034369234 -389.72319 0 1505300 -389.72319 -389.72319 -0.0020984651 -0.0034386269 -0.00040650307 -0.0024502655 -389.72319 0 1505400 -389.72319 -389.72319 -1.2307489e-05 -9.3929447e-05 7.1160045e-05 -1.4153063e-05 -389.72319 0 1505500 -389.72319 -389.72319 5.6538333e-08 -2.616179e-07 -6.7072193e-07 1.1019548e-06 -389.72319 0 1505600 -389.72319 -389.72319 -9.4327512e-09 2.6731964e-08 -2.0005298e-08 -3.502492e-08 -389.72319 0 1505640 -389.72319 -389.72319 -1.8002832e-09 -2.688407e-09 -1.8764061e-09 -8.3603653e-10 -389.72319 0 Loop time of 0.626678 on 1 procs for 821 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 = -389.723122903 -389.72319361 -389.72319361 Force two-norm initial, final = 0.290246 5.55753e-12 Force max component initial, final = 0.203155 3.24338e-12 Final line search alpha, max atom move = 1 3.24338e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52874 | 0.52874 | 0.52874 | 0.0 | 84.37 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 3.14 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 3.00 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.13 Other | | 0.05849 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1505640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505640 -389.69648 -389.69648 45.483539 141.8572 -92.268137 86.861555 -389.69648 0 1505700 -389.69698 -389.69698 -1.2381141 -3.5883144 0.49922461 -0.62525254 -389.69698 0 1505800 -389.69698 -389.69698 3.6143916e-05 0.025363883 -0.015162744 -0.010092707 -389.69698 0 1505900 -389.69698 -389.69698 -0.0015828443 -0.0073436546 0.0084523406 -0.005857219 -389.69698 0 1506000 -389.69698 -389.69698 0.00050667237 0.00051248382 0.0005246584 0.00048287488 -389.69698 0 1506060 -389.69698 -389.69698 2.1164223e-08 -5.0686281e-07 -5.8668225e-07 1.1570377e-06 -389.69698 0 Loop time of 0.304937 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.696476145 -389.69698106 -389.69698106 Force two-norm initial, final = 0.250397 4.30433e-09 Force max component initial, final = 0.171163 1.3961e-09 Final line search alpha, max atom move = 1 1.3961e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25713 | 0.25713 | 0.25713 | 0.0 | 84.32 Neigh | 0.0096345 | 0.0096345 | 0.0096345 | 0.0 | 3.16 Comm | 0.0093784 | 0.0093784 | 0.0093784 | 0.0 | 3.08 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.03 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.13 Other | | 0.02834 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1506060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506060 -389.64125 -389.64125 130.93809 102.179 -52.279795 342.91506 -389.64125 0 1506100 -389.64349 -389.64349 51.952241 171.14631 -24.876275 9.5866916 -389.64349 0 1506200 -389.64362 -389.64362 -1.8618392 -8.8285221 6.0342104 -2.7912058 -389.64362 0 1506300 -389.64362 -389.64362 -1.0647382 -1.650292 -1.0806249 -0.46329777 -389.64362 0 1506400 -389.64362 -389.64362 0.66810669 0.52612249 1.1514676 0.32672995 -389.64362 0 1506500 -389.64362 -389.64362 -0.0020468993 0.0096537834 0.0054815721 -0.021276053 -389.64362 0 1506524 -389.64362 -389.64362 -0.0072706862 -0.00036788516 -0.005093954 -0.016350219 -389.64362 0 Loop time of 0.370524 on 1 procs for 464 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 = -389.641252024 -389.643618484 -389.643618484 Force two-norm initial, final = 0.481293 6.01583e-05 Force max component initial, final = 0.413793 1.97297e-05 Final line search alpha, max atom move = 1 1.97297e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29279 | 0.29279 | 0.29279 | 0.0 | 79.02 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 8.71 Comm | 0.01237 | 0.01237 | 0.01237 | 0.0 | 3.34 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.11 Other | | 0.03255 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 88 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 : 1506524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506524 -389.56373 -389.56373 212.47894 49.835482 -20.448625 608.04995 -389.56373 0 1506600 -389.5689 -389.5689 -2.7985603 -2.0390729 -2.8521043 -3.5045037 -389.5689 0 1506700 -389.56895 -389.56895 -1.046565 -3.6787667 0.13306673 0.4060051 -389.56895 0 1506800 -389.56895 -389.56895 0.1111261 0.52018309 -1.1247383 0.93793352 -389.56895 0 1506900 -389.56895 -389.56895 0.10889045 1.5418994 0.0070154853 -1.2222435 -389.56895 0 1507000 -389.56895 -389.56895 -0.48292711 -0.40943578 -0.74703693 -0.29230861 -389.56895 0 1507100 -389.56895 -389.56895 0.0017655142 0.021904915 0.0020354871 -0.018643859 -389.56895 0 1507200 -389.56895 -389.56895 5.666349e-05 8.3400994e-05 -0.00028096738 0.00036755686 -389.56895 0 1507265 -389.56895 -389.56895 -2.670792e-05 0.00014683677 0.00015181561 -0.00037877613 -389.56895 0 Loop time of 0.569716 on 1 procs for 741 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 = -389.563734837 -389.568950344 -389.568950344 Force two-norm initial, final = 0.792067 5.24476e-07 Force max component initial, final = 0.7339 4.57164e-07 Final line search alpha, max atom move = 1 4.57164e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47633 | 0.47633 | 0.47633 | 0.0 | 83.61 Neigh | 0.022469 | 0.022469 | 0.022469 | 0.0 | 3.94 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 3.09 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05247 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1507265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507265 -389.47413 -389.47413 269.58613 -8.1881215 -5.3200255 822.26654 -389.47413 0 1507300 -389.48145 -389.48145 -19.914624 118.17264 -113.0338 -64.882715 -389.48145 0 1507400 -389.48197 -389.48197 2.4408154 -1.7103094 15.028554 -5.9957984 -389.48197 0 1507500 -389.48198 -389.48198 1.1722294 0.45221366 1.8733392 1.1911354 -389.48198 0 1507600 -389.48199 -389.48199 -0.11611824 -0.1497478 -0.54525319 0.34664627 -389.48199 0 1507700 -389.48199 -389.48199 0.086350106 -0.14997823 0.23239439 0.17663416 -389.48199 0 1507800 -389.48199 -389.48199 0.00487347 0.017608869 -0.0055163455 0.0025278866 -389.48199 0 1507900 -389.48199 -389.48199 0.00013937068 -0.00011950829 0.00045540152 8.2218812e-05 -389.48199 0 1508000 -389.48199 -389.48199 -2.3087083e-06 8.4888047e-06 1.2217987e-05 -2.7632917e-05 -389.48199 0 1508100 -389.48199 -389.48199 3.0928143e-08 8.2093111e-08 4.3454348e-08 -3.2763029e-08 -389.48199 0 1508125 -389.48199 -389.48199 -2.5579315e-09 9.003164e-09 5.1645515e-10 -1.7193414e-08 -389.48199 0 Loop time of 0.651501 on 1 procs for 860 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474133852 -389.481986373 -389.481986373 Force two-norm initial, final = 1.05152 2.69827e-11 Force max component initial, final = 0.992833 2.07591e-11 Final line search alpha, max atom move = 1 2.07591e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53144 | 0.53144 | 0.53144 | 0.0 | 81.57 Neigh | 0.040917 | 0.040917 | 0.040917 | 0.0 | 6.28 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.14 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.05773 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 118 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 : 1508125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508125 -389.38256 -389.38256 308.36812 -34.071377 12.030251 947.1455 -389.38256 0 1508200 -389.3917 -389.3917 50.07094 -0.44685863 104.01836 46.641316 -389.3917 0 1508300 -389.39185 -389.39185 1.840937 0.77756218 3.3072654 1.4379834 -389.39185 0 1508400 -389.39186 -389.39186 -0.57926085 -1.5349606 1.2903964 -1.4932183 -389.39186 0 1508500 -389.39186 -389.39186 -0.1082776 -0.61360396 0.48715481 -0.19838363 -389.39186 0 1508600 -389.39186 -389.39186 -0.043278427 -0.14090217 -0.16702114 0.17808803 -389.39186 0 1508700 -389.39186 -389.39186 -0.027951314 -0.016873245 -0.038165017 -0.028815679 -389.39186 0 1508800 -389.39186 -389.39186 -0.00285458 0.003608257 0.0035914217 -0.015763419 -389.39186 0 1508900 -389.39186 -389.39186 -1.4956107e-05 -9.7679402e-06 -2.4053409e-05 -1.1046973e-05 -389.39186 0 1509000 -389.39186 -389.39186 -3.9163814e-08 -3.278942e-08 -5.1092033e-08 -3.3609988e-08 -389.39186 0 1509071 -389.39186 -389.39186 -8.5828518e-11 2.2627333e-09 1.6974368e-09 -4.2176556e-09 -389.39186 0 Loop time of 0.73477 on 1 procs for 946 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 = -389.382564365 -389.391859006 -389.391859006 Force two-norm initial, final = 1.20267 8.3694e-12 Force max component initial, final = 1.14419 5.09489e-12 Final line search alpha, max atom move = 1 5.09489e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60849 | 0.60849 | 0.60849 | 0.0 | 82.81 Neigh | 0.035077 | 0.035077 | 0.035077 | 0.0 | 4.77 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.06745 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509071 -389.29697 -389.29697 327.65866 -15.385073 39.241961 959.11909 -389.29697 0 1509100 -389.30517 -389.30517 20.384894 17.399346 37.798071 5.9572641 -389.30517 0 1509200 -389.30601 -389.30601 17.048664 7.745808 -7.0116112 50.411795 -389.30601 0 1509300 -389.30601 -389.30601 -0.77682073 -0.98433405 0.30817294 -1.6543011 -389.30601 0 1509400 -389.30601 -389.30601 -0.11125901 -1.7360047 0.12076754 1.2814601 -389.30601 0 1509500 -389.30601 -389.30601 -0.055503477 0.085173122 -0.0099389205 -0.24174463 -389.30601 0 1509600 -389.30601 -389.30601 0.083752256 0.074004249 0.069471526 0.10778099 -389.30601 0 1509700 -389.30601 -389.30601 0.052369393 0.083117042 -0.064409805 0.13840094 -389.30601 0 1509800 -389.30601 -389.30601 0.010370516 0.0024840656 -0.0072248838 0.035852368 -389.30601 0 1509900 -389.30601 -389.30601 -0.00058234296 -0.00076585824 -0.00039177905 -0.0005893916 -389.30601 0 1510000 -389.30601 -389.30601 -1.204547e-05 -2.1019428e-05 -3.6685081e-06 -1.1448472e-05 -389.30601 0 1510006 -389.30601 -389.30601 -1.0097392e-06 -1.810044e-05 2.081102e-05 -5.7397978e-06 -389.30601 0 Loop time of 0.697804 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 = -389.296972957 -389.306013936 -389.306013936 Force two-norm initial, final = 1.21544 3.41888e-08 Force max component initial, final = 1.15931 2.51679e-08 Final line search alpha, max atom move = 1 2.51679e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57553 | 0.57553 | 0.57553 | 0.0 | 82.48 Neigh | 0.035839 | 0.035839 | 0.035839 | 0.0 | 5.14 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 3.11 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.04 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.12 Other | | 0.06361 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 105 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 : 1510006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510006 -389.22092 -389.22092 303.77595 -11.090968 43.872993 878.54582 -389.22092 0 1510100 -389.22836 -389.22836 7.6191067 -23.82709 36.267813 10.416597 -389.22836 0 1510200 -389.2284 -389.2284 -1.2371019 -1.37264 -0.55462491 -1.7840408 -389.2284 0 1510300 -389.2284 -389.2284 0.28585042 0.46985596 0.27140778 0.11628751 -389.2284 0 1510400 -389.22841 -389.22841 0.0046964927 -0.043255489 0.069266508 -0.011921541 -389.22841 0 1510500 -389.22841 -389.22841 0.0014344888 0.0026683973 0.0023936415 -0.00075857233 -389.22841 0 1510600 -389.22841 -389.22841 1.9697578e-07 -4.6111083e-07 4.0199258e-06 -2.9678877e-06 -389.22841 0 1510700 -389.22841 -389.22841 -9.415904e-08 -5.0076545e-07 -1.8544337e-07 4.037317e-07 -389.22841 0 1510767 -389.22841 -389.22841 5.0091334e-09 3.0251312e-09 4.9058043e-09 7.0964648e-09 -389.22841 0 Loop time of 0.584122 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 = -389.220918741 -389.228405055 -389.228405055 Force two-norm initial, final = 1.11447 1.90465e-11 Force max component initial, final = 1.06254 8.58272e-12 Final line search alpha, max atom move = 1 8.58272e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 82.82 Neigh | 0.027053 | 0.027053 | 0.027053 | 0.0 | 4.63 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 3.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.13 Other | | 0.05405 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1510767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510767 -389.15358 -389.15358 229.12513 -67.975709 10.596719 744.75437 -389.15358 0 1510800 -389.15854 -389.15854 77.393782 177.44022 66.707702 -11.966579 -389.15854 0 1510900 -389.15901 -389.15901 1.0134106 2.6627184 -0.15542671 0.53294026 -389.15901 0 1511000 -389.15901 -389.15901 0.40587397 1.0380919 0.3751105 -0.19558049 -389.15901 0 1511100 -389.15901 -389.15901 0.11100052 -0.014668027 0.00054134279 0.34712824 -389.15901 0 1511200 -389.15901 -389.15901 0.0048743926 0.27833016 -0.32775764 0.064050655 -389.15901 0 1511300 -389.15901 -389.15901 -0.00012283124 -0.00025402991 -0.00017102197 5.6558165e-05 -389.15901 0 1511400 -389.15901 -389.15901 0.00012760359 0.00011092565 7.7661783e-05 0.00019422335 -389.15901 0 1511500 -389.15901 -389.15901 1.3681554e-07 2.0675711e-07 1.9548783e-07 8.2016677e-09 -389.15901 0 1511529 -389.15901 -389.15901 -2.1821619e-08 8.5432858e-09 1.4626222e-07 -2.2027036e-07 -389.15901 0 Loop time of 0.575141 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153576467 -389.159013135 -389.159013135 Force two-norm initial, final = 0.948966 3.78636e-10 Force max component initial, final = 0.901192 2.66531e-10 Final line search alpha, max atom move = 1 2.66531e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 83.69 Neigh | 0.021166 | 0.021166 | 0.021166 | 0.0 | 3.68 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 3.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.14 Other | | 0.054 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1511529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511529 -389.09256 -389.09256 157.2068 -115.79745 -25.013794 612.43164 -389.09256 0 1511600 -389.0963 -389.0963 5.7017797 -6.4689007 16.396617 7.1776232 -389.0963 0 1511700 -389.09634 -389.09634 0.27857297 0.030830002 0.85539719 -0.050508282 -389.09634 0 1511800 -389.09634 -389.09634 0.067283213 -0.021912957 0.17950657 0.044256021 -389.09634 0 1511900 -389.09634 -389.09634 0.0017890416 -0.00052177039 0.0035090476 0.0023798476 -389.09634 0 1512000 -389.09634 -389.09634 3.5620245e-05 5.2963325e-06 -3.3161157e-05 0.00013472556 -389.09634 0 1512100 -389.09634 -389.09634 1.4332481e-07 7.2339793e-07 -5.0485482e-07 2.1143132e-07 -389.09634 0 1512200 -389.09634 -389.09634 5.8327346e-09 3.8688541e-09 3.488492e-10 1.3280501e-08 -389.09634 0 1512300 -389.09634 -389.09634 -3.5125148e-09 3.7426923e-10 -3.6014266e-09 -7.3103869e-09 -389.09634 0 1512312 -389.09634 -389.09634 -5.3754917e-11 6.5713925e-09 5.2099253e-09 -1.1942583e-08 -389.09634 0 Loop time of 0.608407 on 1 procs for 783 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 = -389.09256311 -389.096343132 -389.096343132 Force two-norm initial, final = 0.791857 2.0311e-11 Force max component initial, final = 0.741367 1.4456e-11 Final line search alpha, max atom move = 1 1.4456e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49517 | 0.49517 | 0.49517 | 0.0 | 81.39 Neigh | 0.036727 | 0.036727 | 0.036727 | 0.0 | 6.04 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 3.19 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.05615 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1512312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512312 -389.03842 -389.03842 129.18384 -85.46716 -36.99874 510.01742 -389.03842 0 1512400 -389.04107 -389.04107 3.0408298 -2.0888514 -2.4020763 13.613417 -389.04107 0 1512500 -389.04112 -389.04112 -0.20914077 -0.59482702 -0.67177244 0.63917715 -389.04112 0 1512600 -389.04112 -389.04112 0.13337816 -0.15679318 0.63486871 -0.077941062 -389.04112 0 1512700 -389.04112 -389.04112 -0.05073677 -0.047125269 -0.049031699 -0.056053342 -389.04112 0 1512800 -389.04112 -389.04112 7.8638376e-06 -0.00044439064 0.0005146773 -4.6695148e-05 -389.04112 0 1512900 -389.04112 -389.04112 -2.0399104e-06 -4.35924e-06 3.4989327e-06 -5.2594239e-06 -389.04112 0 1512966 -389.04112 -389.04112 3.3080429e-08 7.8907104e-08 -3.1584217e-08 5.1918399e-08 -389.04112 0 Loop time of 0.506846 on 1 procs for 654 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 = -389.038416447 -389.041116702 -389.041116702 Force two-norm initial, final = 0.65875 1.27458e-10 Force max component initial, final = 0.617577 9.55767e-11 Final line search alpha, max atom move = 1 9.55767e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41043 | 0.41043 | 0.41043 | 0.0 | 80.98 Neigh | 0.032218 | 0.032218 | 0.032218 | 0.0 | 6.36 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04693 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 84 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 : 1512966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512966 -388.99426 -388.99426 125.37224 -8.2482881 -37.507804 421.8728 -388.99426 0 1513000 -388.99602 -388.99602 -106.14562 -141.53661 -33.942212 -142.95805 -388.99602 0 1513100 -388.99616 -388.99616 -4.8646125 -2.5046007 -5.5694224 -6.5198144 -388.99616 0 1513200 -388.99616 -388.99616 -0.57639156 -0.68080056 0.47441221 -1.5227863 -388.99616 0 1513300 -388.99616 -388.99616 0.063121603 -0.026055485 0.13141292 0.084007372 -388.99616 0 1513400 -388.99616 -388.99616 -0.00019154 -0.00012484679 -0.00019551344 -0.00025425977 -388.99616 0 1513500 -388.99616 -388.99616 -8.4460795e-06 -2.1680193e-05 -1.8363904e-06 -1.8216549e-06 -388.99616 0 1513600 -388.99616 -388.99616 2.1718767e-07 8.5471297e-08 3.9693278e-07 1.6915893e-07 -388.99616 0 1513608 -388.99616 -388.99616 1.9718616e-08 8.5517245e-09 3.8884055e-08 1.1720067e-08 -388.99616 0 Loop time of 0.489682 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994258714 -388.996161858 -388.996161858 Force two-norm initial, final = 0.538683 5.7567e-11 Force max component initial, final = 0.510978 4.71099e-11 Final line search alpha, max atom move = 1 4.71099e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39806 | 0.39806 | 0.39806 | 0.0 | 81.29 Neigh | 0.030082 | 0.030082 | 0.030082 | 0.0 | 6.14 Comm | 0.015821 | 0.015821 | 0.015821 | 0.0 | 3.23 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04502 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1513608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513608 -388.9631 -388.9631 118.72519 63.076791 -37.25938 330.35815 -388.9631 0 1513700 -388.96429 -388.96429 3.5018889 4.2686979 5.4450497 0.79191903 -388.96429 0 1513800 -388.9643 -388.9643 -0.40937907 -1.1377667 -0.49503426 0.40466373 -388.9643 0 1513900 -388.9643 -388.9643 0.23984145 -0.48414401 0.11699795 1.0866704 -388.9643 0 1514000 -388.9643 -388.9643 -0.0045337778 -0.12740514 -0.039427683 0.15323149 -388.9643 0 1514073 -388.9643 -388.9643 0.00030009763 0.0078456915 -0.0014559207 -0.0054894779 -388.9643 0 Loop time of 0.350547 on 1 procs for 465 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 = -388.963100302 -388.964303143 -388.964303143 Force two-norm initial, final = 0.429095 1.69487e-05 Force max component initial, final = 0.400238 9.50701e-06 Final line search alpha, max atom move = 1 9.50701e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.282 | 0.282 | 0.282 | 0.0 | 80.45 Neigh | 0.025394 | 0.025394 | 0.025394 | 0.0 | 7.24 Comm | 0.011326 | 0.011326 | 0.011326 | 0.0 | 3.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03129 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1514073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514073 -388.94551 -388.94551 97.410733 96.583513 -33.594379 229.24307 -388.94551 0 1514100 -388.94605 -388.94605 -5.0966728 -7.8424972 -17.161032 9.7135106 -388.94605 0 1514200 -388.9461 -388.9461 -3.4241511 -9.399232 4.2857622 -5.1589836 -388.9461 0 1514300 -388.9461 -388.9461 -0.10599108 -0.030776916 -0.05685335 -0.23034298 -388.9461 0 1514400 -388.9461 -388.9461 0.10198936 0.11306425 0.053110614 0.13979323 -388.9461 0 1514500 -388.9461 -388.9461 0.0170458 0.0034345221 0.041724648 0.0059782306 -388.9461 0 1514600 -388.9461 -388.9461 0.00038834394 -6.5532317e-05 0.00014055695 0.0010900072 -388.9461 0 1514700 -388.9461 -388.9461 5.0045353e-05 6.8513046e-05 2.2829242e-05 5.8793772e-05 -388.9461 0 1514800 -388.9461 -388.9461 3.653865e-09 -4.537527e-10 1.1627511e-08 -2.1216327e-10 -388.9461 0 1514830 -388.9461 -388.9461 4.6005762e-09 3.0333701e-08 7.8402655e-09 -2.4372238e-08 -388.9461 0 Loop time of 0.566404 on 1 procs for 757 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945513959 -388.946104076 -388.946104076 Force two-norm initial, final = 0.316099 5.31806e-11 Force max component initial, final = 0.277801 3.67634e-11 Final line search alpha, max atom move = 1 3.67634e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47658 | 0.47658 | 0.47658 | 0.0 | 84.14 Neigh | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.17 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.07 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.05359 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1514830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514830 -388.93871 -388.93871 52.699172 63.949493 -22.30667 116.45469 -388.93871 0 1514900 -388.93885 -388.93885 0.0014188506 1.7751474 -3.1952322 1.4243414 -388.93885 0 1515000 -388.93886 -388.93886 -0.046726586 -0.1416058 0.079979938 -0.078553897 -388.93886 0 1515100 -388.93886 -388.93886 0.0012802205 -5.8797365e-05 -0.0065849291 0.010484388 -388.93886 0 1515200 -388.93886 -388.93886 -1.1129212e-05 4.2441965e-05 4.333607e-05 -0.00011916567 -388.93886 0 1515300 -388.93886 -388.93886 -1.0183612e-09 -2.9627225e-08 -1.8308211e-08 4.4880353e-08 -388.93886 0 1515376 -388.93886 -388.93886 -9.6671951e-09 -2.3222578e-08 -8.5625014e-10 -4.9227571e-09 -388.93886 0 Loop time of 0.409503 on 1 procs for 546 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 = -388.938708961 -388.938857458 -388.938857458 Force two-norm initial, final = 0.168473 2.97414e-11 Force max component initial, final = 0.141149 2.81485e-11 Final line search alpha, max atom move = 1 2.81485e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3461 | 0.3461 | 0.3461 | 0.0 | 84.52 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 2.79 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 3.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.13 Other | | 0.03883 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1515376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515376 -388.93926 -388.93926 0.10413348 4.7019737 -8.0289736 3.6394003 -388.93926 0 1515400 -388.93926 -388.93926 0.076777945 0.034036708 -0.1584385 0.35473563 -388.93926 0 1515500 -388.93926 -388.93926 0.0040040382 0.045198041 0.015531884 -0.04871781 -388.93926 0 1515600 -388.93926 -388.93926 -0.012799911 -0.021990242 -0.017067679 0.00065818714 -388.93926 0 1515700 -388.93926 -388.93926 0.0063082728 0.0053849116 0.00047963911 0.013060268 -388.93926 0 1515764 -388.93926 -388.93926 4.1858533e-06 -3.6607456e-05 3.7414003e-05 1.1751013e-05 -388.93926 0 Loop time of 0.256211 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939258234 -388.939258575 -388.939258575 Force two-norm initial, final = 0.0123915 5.84209e-07 Force max component initial, final = 0.00973247 1.24351e-07 Final line search alpha, max atom move = 1 1.24351e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22387 | 0.22387 | 0.22387 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075247 | 0.0075247 | 0.0075247 | 0.0 | 2.94 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.04 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.13 Other | | 0.02439 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515764 -388.94755 -388.94755 -52.335841 -49.217673 4.0724914 -111.86234 -388.94755 0 1515800 -388.94771 -388.94771 19.279086 11.369898 21.236708 25.230653 -388.94771 0 1515900 -388.94772 -388.94772 0.41611689 0.49320272 0.27550556 0.4796424 -388.94772 0 1516000 -388.94772 -388.94772 0.01482678 0.0052127027 0.035469239 0.0037983991 -388.94772 0 1516100 -388.94772 -388.94772 0.00078259292 0.00026904232 0.0028822105 -0.00080347406 -388.94772 0 1516200 -388.94772 -388.94772 2.4353383e-08 3.2620336e-07 -2.80174e-07 2.7030785e-08 -388.94772 0 1516300 -388.94772 -388.94772 -9.4736104e-10 8.5396272e-10 -9.7900635e-10 -2.7170395e-09 -388.94772 0 Loop time of 0.395871 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947548306 -388.947719384 -388.947719384 Force two-norm initial, final = 0.154999 9.17718e-12 Force max component initial, final = 0.135596 3.29342e-12 Final line search alpha, max atom move = 1 3.29342e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3276 | 0.3276 | 0.3276 | 0.0 | 82.75 Neigh | 0.017781 | 0.017781 | 0.017781 | 0.0 | 4.49 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 3.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.15 Other | | 0.03724 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1516300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516300 -388.96726 -388.96726 -98.509868 -73.818586 9.7839345 -231.49495 -388.96726 0 1516400 -388.96792 -388.96792 -0.4003339 3.6878462 -2.9896884 -1.8991595 -388.96792 0 1516500 -388.96793 -388.96793 -0.85046614 -1.4477459 -0.82731517 -0.2763373 -388.96793 0 1516600 -388.96793 -388.96793 -0.66403651 -0.69174865 -0.20661637 -1.0937445 -388.96793 0 1516700 -388.96793 -388.96793 0.037285437 -0.26850401 0.084289036 0.29607128 -388.96793 0 1516800 -388.96793 -388.96793 -0.043475226 -0.023733051 -0.052145979 -0.054546648 -388.96793 0 1516900 -388.96793 -388.96793 -0.00058607863 -0.00026769881 -0.00065304387 -0.00083749322 -388.96793 0 1517000 -388.96793 -388.96793 -5.7933423e-06 -1.448937e-05 1.0340344e-05 -1.3231e-05 -388.96793 0 1517024 -388.96793 -388.96793 4.0662139e-05 1.0056329e-05 8.249353e-06 0.00010368073 -388.96793 0 Loop time of 0.533342 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 = -388.967262428 -388.967932397 -388.967932397 Force two-norm initial, final = 0.307431 1.27632e-07 Force max component initial, final = 0.280581 1.2566e-07 Final line search alpha, max atom move = 1 1.2566e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 82.89 Neigh | 0.023935 | 0.023935 | 0.023935 | 0.0 | 4.49 Comm | 0.016872 | 0.016872 | 0.016872 | 0.0 | 3.16 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.04966 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1517024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517024 -389.00101 -389.00101 -123.20798 -41.972565 7.504249 -335.15561 -389.00101 0 1517100 -389.00231 -389.00231 14.225681 1.8767626 49.219351 -8.4190715 -389.00231 0 1517200 -389.00235 -389.00235 -0.55155812 -0.20108003 -0.56025541 -0.89333892 -389.00235 0 1517300 -389.00235 -389.00235 -0.090280052 -0.33382533 0.52469496 -0.46170979 -389.00235 0 1517400 -389.00235 -389.00235 -0.0078305738 0.0073933308 0.014718583 -0.045603635 -389.00235 0 1517500 -389.00235 -389.00235 -0.00034175873 -8.4089286e-05 -0.00066836876 -0.00027281813 -389.00235 0 1517516 -389.00235 -389.00235 4.9002319e-05 7.5512374e-05 3.4795456e-05 3.6699127e-05 -389.00235 0 Loop time of 0.370237 on 1 procs for 492 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 = -389.001011517 -389.002354882 -389.002354882 Force two-norm initial, final = 0.428092 1.27851e-07 Force max component initial, final = 0.406136 9.14837e-08 Final line search alpha, max atom move = 1 9.14837e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29506 | 0.29506 | 0.29506 | 0.0 | 79.70 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 7.76 Comm | 0.0123 | 0.0123 | 0.0123 | 0.0 | 3.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.11 Other | | 0.03364 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 82 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 : 1517516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517516 -389.04772 -389.04772 -121.5436 33.510535 4.6826257 -402.82395 -389.04772 0 1517600 -389.04963 -389.04963 6.4854783 -1.4778344 25.74674 -4.812471 -389.04963 0 1517700 -389.04968 -389.04968 1.1286219 1.4714707 1.2493062 0.66508891 -389.04968 0 1517800 -389.04968 -389.04968 0.36681967 0.53933533 1.5576114 -0.99648775 -389.04968 0 1517900 -389.04969 -389.04969 0.34642273 0.49833594 0.35713568 0.18379656 -389.04969 0 1518000 -389.04969 -389.04969 -0.0038249289 -0.006721313 -6.731909e-05 -0.0046861547 -389.04969 0 1518100 -389.04969 -389.04969 -6.2519783e-05 6.524483e-05 -0.00035788237 0.00010507819 -389.04969 0 1518200 -389.04969 -389.04969 1.3572625e-06 1.4330338e-06 9.7957124e-07 1.6591824e-06 -389.04969 0 1518300 -389.04969 -389.04969 9.0161407e-09 1.11746e-07 -2.6072556e-09 -8.2090324e-08 -389.04969 0 1518376 -389.04969 -389.04969 1.5575998e-08 -1.0007263e-08 3.3769012e-08 2.2966243e-08 -389.04969 0 Loop time of 0.643816 on 1 procs for 860 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 = -389.047718678 -389.049685327 -389.049685327 Force two-norm initial, final = 0.514144 5.23941e-11 Force max component initial, final = 0.488006 4.08993e-11 Final line search alpha, max atom move = 1 4.08993e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52075 | 0.52075 | 0.52075 | 0.0 | 80.88 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 6.45 Comm | 0.021044 | 0.021044 | 0.021044 | 0.0 | 3.27 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.05958 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 113 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 : 1518376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518376 -389.10356 -389.10356 -110.78703 114.77294 4.7299874 -451.86401 -389.10356 0 1518400 -389.10584 -389.10584 -25.854363 -46.211042 -112.31193 80.959883 -389.10584 0 1518500 -389.10613 -389.10613 -0.0020116656 1.7373242 0.22586532 -1.9692245 -389.10613 0 1518600 -389.10613 -389.10613 -0.073595227 -0.0038164085 -0.12100697 -0.095962305 -389.10613 0 1518700 -389.10613 -389.10613 -0.009172287 -0.0098719471 -0.031247478 0.013602565 -389.10613 0 1518800 -389.10613 -389.10613 -0.00011055917 -0.00011547697 -0.00018900841 -2.7192139e-05 -389.10613 0 1518900 -389.10613 -389.10613 -4.178985e-08 -4.9989541e-07 3.5589886e-07 1.8627002e-08 -389.10613 0 1518945 -389.10613 -389.10613 -1.5772285e-08 -9.1675371e-09 -3.297867e-08 -5.1706475e-09 -389.10613 0 Loop time of 0.431322 on 1 procs for 569 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103557446 -389.106128266 -389.106128266 Force two-norm initial, final = 0.593874 4.33547e-11 Force max component initial, final = 0.547269 3.99326e-11 Final line search alpha, max atom move = 1 3.99326e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35581 | 0.35581 | 0.35581 | 0.0 | 82.49 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 4.80 Comm | 0.013703 | 0.013703 | 0.013703 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.12 Other | | 0.04048 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1518945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518945 -389.16474 -389.16474 -130.96615 138.43426 -2.5408653 -528.79185 -389.16474 0 1519000 -389.16806 -389.16806 23.421902 15.039776 16.395302 38.830629 -389.16806 0 1519100 -389.16823 -389.16823 -13.821358 -15.297165 -28.750719 2.5838102 -389.16823 0 1519200 -389.16824 -389.16824 -0.2193451 -0.71594664 -0.51996177 0.5778731 -389.16824 0 1519300 -389.16824 -389.16824 0.11197372 0.28299927 0.073948109 -0.021026232 -389.16824 0 1519400 -389.16824 -389.16824 0.028629039 0.054786644 0.047484307 -0.016383833 -389.16824 0 1519500 -389.16824 -389.16824 -0.0012577326 0.00042386853 -0.0041970082 -5.8270324e-08 -389.16824 0 1519600 -389.16824 -389.16824 0.00025333263 0.00045014706 0.00012739464 0.00018245619 -389.16824 0 1519700 -389.16824 -389.16824 -1.5882194e-06 3.7749913e-06 -6.4093986e-06 -2.1302509e-06 -389.16824 0 1519800 -389.16824 -389.16824 1.0731385e-07 1.4438861e-07 1.0083173e-07 7.672122e-08 -389.16824 0 1519868 -389.16824 -389.16824 3.7166453e-10 5.5483841e-10 1.1752895e-09 -6.1513429e-10 -389.16824 0 Loop time of 0.698348 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164737312 -389.168239495 -389.168239495 Force two-norm initial, final = 0.695486 3.02744e-12 Force max component initial, final = 0.640277 1.42272e-12 Final line search alpha, max atom move = 1 1.42272e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56387 | 0.56387 | 0.56387 | 0.0 | 80.74 Neigh | 0.047956 | 0.047956 | 0.047956 | 0.0 | 6.87 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 3.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.12 Other | | 0.06289 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 131 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 : 1519868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519868 -389.23063 -389.23063 -213.22921 70.370191 -28.56487 -681.49297 -389.23063 0 1519900 -389.23526 -389.23526 -56.426957 -130.27029 -41.853634 2.8430482 -389.23526 0 1520000 -389.23591 -389.23591 -4.6122769 12.916694 -6.439429 -20.314096 -389.23591 0 1520100 -389.23599 -389.23599 -1.8016773 -1.2811804 1.3301918 -5.4540432 -389.23599 0 1520200 -389.23599 -389.23599 -0.69440275 0.018796328 -0.5619472 -1.5400574 -389.23599 0 1520300 -389.23599 -389.23599 0.84010761 -0.05647647 2.4731604 0.10363889 -389.23599 0 1520400 -389.23599 -389.23599 0.18732208 0.26787564 -0.055774562 0.34986515 -389.23599 0 1520500 -389.23599 -389.23599 0.035495405 0.011780724 0.0497071 0.044998391 -389.23599 0 1520600 -389.23599 -389.23599 0.0017816892 0.00039119784 0.0027628381 0.0021910316 -389.23599 0 1520700 -389.23599 -389.23599 7.5957315e-05 2.9038597e-05 0.00012371101 7.5122335e-05 -389.23599 0 1520800 -389.23599 -389.23599 6.0338231e-08 6.9910901e-08 6.4963845e-08 4.6139947e-08 -389.23599 0 1520849 -389.23599 -389.23599 -8.4311856e-09 -2.1622136e-08 -2.0502128e-10 -3.4663994e-09 -389.23599 0 Loop time of 0.75076 on 1 procs for 981 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230628045 -389.235990279 -389.235990279 Force two-norm initial, final = 0.867571 2.91707e-11 Force max component initial, final = 0.824931 2.61598e-11 Final line search alpha, max atom move = 1 2.61598e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60476 | 0.60476 | 0.60476 | 0.0 | 80.55 Neigh | 0.052394 | 0.052394 | 0.052394 | 0.0 | 6.98 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 3.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.13 Other | | 0.06782 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 154 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 : 1520849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520849 -389.30508 -389.30508 -321.25999 -19.132542 -52.170779 -892.47664 -389.30508 0 1520900 -389.31251 -389.31251 6.2853998 -71.338297 -49.139549 139.33404 -389.31251 0 1521000 -389.31337 -389.31337 -3.4086938 -0.82270913 0.79881977 -10.202192 -389.31337 0 1521100 -389.31341 -389.31341 -1.0284019 -0.07619723 -0.6716738 -2.3373345 -389.31341 0 1521200 -389.31341 -389.31341 0.088236997 0.11143052 0.08144136 0.07183911 -389.31341 0 1521300 -389.31341 -389.31341 0.0016374497 -0.00749238 -0.00062526001 0.013029989 -389.31341 0 1521400 -389.31341 -389.31341 2.2403864e-05 -9.4505489e-06 7.5369023e-05 1.2931184e-06 -389.31341 0 1521500 -389.31341 -389.31341 1.2412311e-06 3.8890112e-06 -2.2961187e-06 2.1308007e-06 -389.31341 0 1521600 -389.31341 -389.31341 1.019735e-06 1.1991774e-06 7.3105042e-07 1.128977e-06 -389.31341 0 1521688 -389.31341 -389.31341 -2.7782503e-08 7.6004655e-10 -2.748114e-08 -5.6626415e-08 -389.31341 0 Loop time of 0.634362 on 1 procs for 839 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 = -389.305084077 -389.313411497 -389.313411497 Force two-norm initial, final = 1.12163 7.79649e-11 Force max component initial, final = 1.07985 6.85144e-11 Final line search alpha, max atom move = 1 6.85144e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 79.80 Neigh | 0.04828 | 0.04828 | 0.04828 | 0.0 | 7.61 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 3.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.12 Other | | 0.05785 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 147 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 : 1521688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521688 -389.39262 -389.39262 -381.81226 -40.745719 -44.275678 -1060.4154 -389.39262 0 1521700 -389.4004 -389.4004 -139.15156 -300.78448 -8.2329617 -108.43723 -389.4004 0 1521800 -389.40329 -389.40329 -14.882329 -63.975342 14.54523 4.7831252 -389.40329 0 1521900 -389.40348 -389.40348 -0.10734248 -0.3154917 0.038010582 -0.044546332 -389.40348 0 1522000 -389.40349 -389.40349 0.007384305 0.031400068 -0.86821734 0.85897019 -389.40349 0 1522100 -389.40349 -389.40349 -0.024335556 -0.010028686 -0.045529258 -0.017448725 -389.40349 0 1522200 -389.40349 -389.40349 -0.00071235959 0.00035921684 -0.0010454214 -0.0014508742 -389.40349 0 1522232 -389.40349 -389.40349 -0.00029621626 -0.00034819721 -0.0005114603 -2.8991275e-05 -389.40349 0 Loop time of 0.434661 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392621514 -389.403487041 -389.403487041 Force two-norm initial, final = 1.32583 7.53417e-07 Force max component initial, final = 1.28223 6.18028e-07 Final line search alpha, max atom move = 1 6.18028e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34487 | 0.34487 | 0.34487 | 0.0 | 79.34 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 8.04 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 3.34 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.03967 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1522232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522232 -389.49143 -389.49143 -385.97404 -31.163153 -20.390331 -1106.3686 -389.49143 0 1522300 -389.50254 -389.50254 -34.361484 15.517259 8.3160349 -126.91774 -389.50254 0 1522400 -389.50268 -389.50268 0.52165797 -3.0943792 -0.28060252 4.9399557 -389.50268 0 1522500 -389.50269 -389.50269 0.012893364 4.5491624 -0.97090816 -3.5395742 -389.50269 0 1522600 -389.50269 -389.50269 -0.64030069 -1.1328994 0.54125448 -1.3292572 -389.50269 0 1522700 -389.50269 -389.50269 -0.038921279 -0.14953333 -0.13971379 0.17248329 -389.50269 0 1522800 -389.50269 -389.50269 -0.20638892 -0.088439797 -0.091885566 -0.43884141 -389.50269 0 1522900 -389.50269 -389.50269 -0.02125127 -0.0011650804 -0.053773341 -0.0088153873 -389.50269 0 1523000 -389.50269 -389.50269 -0.030042647 -0.032198668 -0.021843205 -0.036086069 -389.50269 0 1523100 -389.50269 -389.50269 -3.5694079e-05 -4.0193237e-05 -3.8466666e-05 -2.8422336e-05 -389.50269 0 1523200 -389.50269 -389.50269 -3.7779102e-08 -9.2187113e-07 -6.3898617e-07 1.44752e-06 -389.50269 0 1523300 -389.50269 -389.50269 -6.9461742e-10 2.2055036e-08 -2.4681858e-08 5.4296987e-10 -389.50269 0 1523351 -389.50269 -389.50269 -2.9576252e-08 -4.0733517e-08 -1.1854774e-08 -3.6140466e-08 -389.50269 0 Loop time of 0.86619 on 1 procs for 1119 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 = -389.491426862 -389.502690512 -389.502690512 Force two-norm initial, final = 1.38103 6.96375e-11 Force max component initial, final = 1.33681 4.91787e-11 Final line search alpha, max atom move = 1 4.91787e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70342 | 0.70342 | 0.70342 | 0.0 | 81.21 Neigh | 0.052191 | 0.052191 | 0.052191 | 0.0 | 6.03 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.25 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.04 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.13 Other | | 0.08102 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523351 -389.59242 -389.59242 -371.88867 -69.224194 -7.1016022 -1039.3402 -389.59242 0 1523400 -389.60161 -389.60161 -3.1967142 7.6627572 14.495183 -31.748083 -389.60161 0 1523500 -389.60211 -389.60211 -5.8361569 12.913489 -16.650322 -13.771637 -389.60211 0 1523600 -389.60214 -389.60214 1.7378282 3.4143352 6.4114563 -4.612307 -389.60214 0 1523700 -389.60214 -389.60214 -0.15909009 0.34389197 -0.53542024 -0.28574198 -389.60214 0 1523800 -389.60214 -389.60214 -0.28809746 -0.2479003 -0.44154464 -0.17484743 -389.60214 0 1523900 -389.60214 -389.60214 -0.052616174 -0.036929891 -0.11558332 -0.0053353167 -389.60214 0 1524000 -389.60214 -389.60214 0.020133114 0.004582073 0.01659023 0.039227038 -389.60214 0 1524100 -389.60214 -389.60214 3.0474967e-08 -3.1147634e-06 2.8398598e-06 3.6632848e-07 -389.60214 0 1524186 -389.60214 -389.60214 3.1559923e-09 2.079522e-08 2.2452959e-08 -3.3780202e-08 -389.60214 0 Loop time of 0.649037 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 = -389.59241918 -389.602143955 -389.602143955 Force two-norm initial, final = 1.30175 1.4967e-10 Force max component initial, final = 1.25495 4.07897e-11 Final line search alpha, max atom move = 1 4.07897e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51349 | 0.51349 | 0.51349 | 0.0 | 79.12 Neigh | 0.053238 | 0.053238 | 0.053238 | 0.0 | 8.20 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.05952 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 147 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 : 1524186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524186 -389.68366 -389.68366 -336.6438 -141.23629 11.439682 -880.13481 -389.68366 0 1524200 -389.6891 -389.6891 169.51366 172.0064 -192.29163 528.82621 -389.6891 0 1524300 -389.69051 -389.69051 1.7058844 54.193432 -21.353138 -27.722641 -389.69051 0 1524400 -389.69053 -389.69053 -1.1037805 -1.8624199 -1.7517807 0.30285915 -389.69053 0 1524500 -389.69054 -389.69054 0.33914614 0.58334732 0.3020133 0.13207779 -389.69054 0 1524600 -389.69054 -389.69054 -0.13258852 -0.21712805 -0.19007412 0.0094365912 -389.69054 0 1524700 -389.69054 -389.69054 -0.014158074 -0.016490677 -0.011401558 -0.014581986 -389.69054 0 1524800 -389.69054 -389.69054 -3.7357726e-05 -0.00020020644 6.280239e-05 2.5330868e-05 -389.69054 0 1524900 -389.69054 -389.69054 -3.1145621e-06 -2.7746241e-06 -2.4117805e-06 -4.1572815e-06 -389.69054 0 1524988 -389.69054 -389.69054 -1.9200973e-09 7.3215009e-09 1.5223421e-09 -1.4604135e-08 -389.69054 0 Loop time of 0.626253 on 1 procs for 802 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683660604 -389.690535244 -389.690535244 Force two-norm initial, final = 1.11578 2.10435e-11 Force max component initial, final = 1.06208 1.76236e-11 Final line search alpha, max atom move = 1 1.76236e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49997 | 0.49997 | 0.49997 | 0.0 | 79.83 Neigh | 0.04592 | 0.04592 | 0.04592 | 0.0 | 7.33 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 3.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.13 Other | | 0.05831 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 122 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 : 1524988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524988 -389.75229 -389.75229 -265.02155 -205.61463 56.200813 -645.65085 -389.75229 0 1525000 -389.75518 -389.75518 -9.9525429 -7.9993485 3.2377942 -25.096074 -389.75518 0 1525100 -389.75584 -389.75584 -4.4780427 -5.8834298 -11.55755 4.0068517 -389.75584 0 1525200 -389.75585 -389.75585 1.6233216 2.0885856 2.4533459 0.32803315 -389.75585 0 1525300 -389.75585 -389.75585 0.58270705 -0.88865893 0.87914743 1.7576326 -389.75585 0 1525400 -389.75586 -389.75586 -0.27458509 -0.42247173 0.0020845979 -0.40336814 -389.75586 0 1525500 -389.75586 -389.75586 -0.024630138 -0.019567407 -0.034354037 -0.019968972 -389.75586 0 1525600 -389.75586 -389.75586 -1.6273031e-05 -3.8572382e-05 -1.5259571e-05 5.0128608e-06 -389.75586 0 1525700 -389.75586 -389.75586 1.9732632e-08 -5.696338e-07 7.9692907e-07 -1.6809737e-07 -389.75586 0 1525775 -389.75586 -389.75586 9.1641182e-09 3.7332927e-09 4.2753299e-09 1.9483732e-08 -389.75586 0 Loop time of 0.588623 on 1 procs for 787 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 = -389.752293695 -389.755855232 -389.755855232 Force two-norm initial, final = 0.849087 2.91472e-11 Force max component initial, final = 0.778748 2.35004e-11 Final line search alpha, max atom move = 1 2.35004e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47806 | 0.47806 | 0.47806 | 0.0 | 81.22 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 6.20 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 3.26 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.12 Other | | 0.05402 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525775 -389.78783 -389.78783 -170.27884 -257.60315 114.06956 -367.30294 -389.78783 0 1525800 -389.78876 -389.78876 16.250212 50.553723 -24.2401 22.437014 -389.78876 0 1525900 -389.78886 -389.78886 0.46494922 2.0369454 -0.027260739 -0.61483699 -389.78886 0 1526000 -389.78886 -389.78886 0.047000773 0.14516865 0.016097813 -0.020264145 -389.78886 0 1526100 -389.78886 -389.78886 -0.0088109348 -0.026689645 0.0062120542 -0.0059552138 -389.78886 0 1526200 -389.78886 -389.78886 -3.6244692e-06 -0.00015647781 0.00017710899 -3.1504588e-05 -389.78886 0 1526300 -389.78886 -389.78886 -1.0713895e-08 2.278788e-07 1.4698897e-07 -4.0700946e-07 -389.78886 0 1526352 -389.78886 -389.78886 -8.1603981e-08 -1.5020021e-07 -1.4851619e-07 5.3904454e-08 -389.78886 0 Loop time of 0.464316 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.787833004 -389.788863907 -389.788863907 Force two-norm initial, final = 0.570155 2.63178e-10 Force max component initial, final = 0.44287 1.81088e-10 Final line search alpha, max atom move = 1 1.81088e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 81.36 Neigh | 0.02664 | 0.02664 | 0.02664 | 0.0 | 5.74 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.22 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.13 Other | | 0.04422 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1526352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526352 -389.78671 -389.78671 -67.996652 -292.88783 163.40995 -74.512074 -389.78671 0 1526400 -389.78677 -389.78677 -0.34596312 -0.28275775 -0.094582227 -0.6605494 -389.78677 0 1526500 -389.78677 -389.78677 -0.24912557 -0.20825676 -0.44091856 -0.09820139 -389.78677 0 1526600 -389.78677 -389.78677 -0.36537741 -0.66316211 -0.15111229 -0.28185782 -389.78677 0 1526700 -389.78677 -389.78677 -0.16030736 -0.16899976 -0.17657243 -0.13534988 -389.78677 0 1526800 -389.78677 -389.78677 0.01639277 0.019550472 0.023772725 0.0058551133 -389.78677 0 1526900 -389.78677 -389.78677 0.0021854238 0.0029621751 0.0024188309 0.0011752654 -389.78677 0 1526997 -389.78677 -389.78677 -0.00081291544 -0.00077428895 -0.00067193037 -0.00099252699 -389.78677 0 Loop time of 0.46281 on 1 procs for 645 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.786705485 -389.786769373 -389.786769373 Force two-norm initial, final = 0.414256 1.98921e-06 Force max component initial, final = 0.353075 1.19643e-06 Final line search alpha, max atom move = 1 1.19643e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39929 | 0.39929 | 0.39929 | 0.0 | 86.28 Neigh | 0.003366 | 0.003366 | 0.003366 | 0.0 | 0.73 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 3.00 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.13 Other | | 0.04556 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526997 -389.7536 -389.7536 36.427381 -293.9741 194.97355 208.28269 -389.7536 0 1527000 -389.75372 -389.75372 -91.205803 -132.96989 -273.19572 132.54819 -389.75372 0 1527100 -389.75418 -389.75418 1.4685197 1.6671192 5.2204329 -2.481993 -389.75418 0 1527200 -389.75419 -389.75419 -0.0089349114 -0.045793373 -0.017184767 0.036173406 -389.75419 0 1527300 -389.75419 -389.75419 0.14216303 0.2158693 0.051800509 0.15881929 -389.75419 0 1527400 -389.75419 -389.75419 -2.136039e-05 -3.1938607e-05 -9.5887474e-06 -2.2553816e-05 -389.75419 0 1527500 -389.75419 -389.75419 -4.2775049e-08 -3.2032642e-08 -4.6848964e-08 -4.9443541e-08 -389.75419 0 1527600 -389.75419 -389.75419 5.2974264e-09 4.1070706e-09 6.1618946e-09 5.6233139e-09 -389.75419 0 1527606 -389.75419 -389.75419 1.8318672e-08 1.9654764e-08 3.1779289e-08 3.5219646e-09 -389.75419 0 Loop time of 0.476337 on 1 procs for 609 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.753600959 -389.754185824 -389.754185824 Force two-norm initial, final = 0.503374 4.54785e-11 Force max component initial, final = 0.354359 3.83034e-11 Final line search alpha, max atom move = 1 3.83034e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38305 | 0.38305 | 0.38305 | 0.0 | 80.41 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 7.01 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.34 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.12 Other | | 0.04325 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1527606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527606 -389.80287 -389.80287 -183.52854 -39.483616 -35.889627 -475.21236 -389.80287 0 1527700 -389.80469 -389.80469 3.4102449 3.4281371 3.4359724 3.3666252 -389.80469 0 1527800 -389.80471 -389.80471 -0.53764339 -2.7955919 1.7280007 -0.54533901 -389.80471 0 1527900 -389.80471 -389.80471 1.1421586 1.8875605 1.1922298 0.34668549 -389.80471 0 1528000 -389.80471 -389.80471 0.014128795 0.025128051 0.0075451039 0.0097132292 -389.80471 0 1528082 -389.80471 -389.80471 -0.01575155 -0.012675989 -0.025149737 -0.0094289232 -389.80471 0 Loop time of 0.371192 on 1 procs for 476 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.802867806 -389.804707001 -389.804707001 Force two-norm initial, final = 0.598425 3.60147e-05 Force max component initial, final = 0.572859 3.03102e-05 Final line search alpha, max atom move = 1 3.03102e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29525 | 0.29525 | 0.29525 | 0.0 | 79.54 Neigh | 0.030043 | 0.030043 | 0.030043 | 0.0 | 8.09 Comm | 0.012364 | 0.012364 | 0.012364 | 0.0 | 3.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03301 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 86 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 : 1528082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528082 -389.75758 -389.75758 114.68934 -276.31127 246.34458 374.03472 -389.75758 0 1528100 -389.75877 -389.75877 -39.593485 -157.86848 -35.10671 74.194739 -389.75877 0 1528200 -389.75893 -389.75893 -11.715488 -10.60275 2.6700154 -27.213729 -389.75893 0 1528300 -389.75893 -389.75893 -0.047424576 0.06060018 -0.032927993 -0.16994592 -389.75893 0 1528400 -389.75893 -389.75893 0.014534258 0.054178697 0.012138567 -0.022714491 -389.75893 0 1528500 -389.75893 -389.75893 0.0032923085 0.0073736286 -0.0016255045 0.0041288014 -389.75893 0 1528563 -389.75893 -389.75893 -6.3908069e-06 -2.8192193e-05 1.2110084e-05 -3.0903117e-06 -389.75893 0 Loop time of 0.360005 on 1 procs for 481 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 = -389.757579953 -389.758932475 -389.758932475 Force two-norm initial, final = 0.650941 9.19153e-08 Force max component initial, final = 0.450789 3.39896e-08 Final line search alpha, max atom move = 1 3.39896e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2993 | 0.2993 | 0.2993 | 0.0 | 83.14 Neigh | 0.015752 | 0.015752 | 0.015752 | 0.0 | 4.38 Comm | 0.01116 | 0.01116 | 0.01116 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.04 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.13 Other | | 0.03318 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1528563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528563 -389.69883 -389.69883 197.15434 -199.7754 241.81482 549.42362 -389.69883 0 1528600 -389.70112 -389.70112 -90.448935 -108.55906 -111.97277 -50.814972 -389.70112 0 1528700 -389.70132 -389.70132 2.3380625 2.2641632 3.2109589 1.5390654 -389.70132 0 1528800 -389.70133 -389.70133 0.3244488 -0.092653938 0.54980455 0.5161958 -389.70133 0 1528900 -389.70133 -389.70133 0.013072543 -0.43807865 0.41262426 0.064672014 -389.70133 0 1529000 -389.70133 -389.70133 -0.0011863419 0.0077660963 -0.0026469768 -0.0086781451 -389.70133 0 1529100 -389.70133 -389.70133 0.0052986759 0.013613912 -0.028438316 0.030720431 -389.70133 0 1529200 -389.70133 -389.70133 0.00038726169 0.0017529199 -0.00065292452 6.1789709e-05 -389.70133 0 1529300 -389.70133 -389.70133 1.9471104e-06 -2.6548116e-05 2.0833505e-05 1.1555942e-05 -389.70133 0 1529400 -389.70133 -389.70133 1.2471308e-08 -1.6475682e-07 -8.495384e-08 2.8712458e-07 -389.70133 0 1529427 -389.70133 -389.70133 6.6220705e-09 -3.2801656e-09 -1.6193635e-08 3.9340012e-08 -389.70133 0 Loop time of 0.660309 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.698828756 -389.701327769 -389.701327769 Force two-norm initial, final = 0.787278 5.43095e-11 Force max component initial, final = 0.662268 4.74181e-11 Final line search alpha, max atom move = 1 4.74181e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55538 | 0.55538 | 0.55538 | 0.0 | 84.11 Neigh | 0.020679 | 0.020679 | 0.020679 | 0.0 | 3.13 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 3.06 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.13 Other | | 0.06304 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1529427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529427 -389.64016 -389.64016 248.46134 -98.636581 223.90835 620.11224 -389.64016 0 1529500 -389.64314 -389.64314 0.90918096 4.7135004 2.0013739 -3.9873314 -389.64314 0 1529600 -389.64318 -389.64318 0.63746248 -0.57596214 1.500109 0.98824062 -389.64318 0 1529700 -389.64318 -389.64318 0.083723422 0.23861893 0.19544753 -0.18289619 -389.64318 0 1529800 -389.64318 -389.64318 0.010707269 0.3474096 -0.2005451 -0.11474269 -389.64318 0 1529848 -389.64318 -389.64318 0.013264755 0.0032961865 0.018811318 0.01768676 -389.64318 0 Loop time of 0.361499 on 1 procs for 421 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.640164435 -389.643180953 -389.643180953 Force two-norm initial, final = 0.831082 6.16921e-05 Force max component initial, final = 0.747667 2.26866e-05 Final line search alpha, max atom move = 1 2.26866e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26945 | 0.26945 | 0.26945 | 0.0 | 74.54 Neigh | 0.047827 | 0.047827 | 0.047827 | 0.0 | 13.23 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 3.49 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.11 Other | | 0.03114 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 128 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 : 1529848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529848 -389.59025 -389.59025 272.05493 11.357909 196.71897 608.0879 -389.59025 0 1529900 -389.59296 -389.59296 -111.68039 -91.730974 -219.26588 -24.044318 -389.59296 0 1530000 -389.59311 -389.59311 -2.857396 2.3237165 -6.5042749 -4.3916296 -389.59311 0 1530100 -389.59311 -389.59311 2.2117679 2.7434713 5.3315123 -1.4396799 -389.59311 0 1530200 -389.59311 -389.59311 0.016413599 0.033113549 0.042965201 -0.026837955 -389.59311 0 1530273 -389.59311 -389.59311 -0.0077080006 -0.017609529 0.013150756 -0.018665229 -389.59311 0 Loop time of 0.34516 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590252011 -389.593110368 -389.593110368 Force two-norm initial, final = 0.796827 3.49395e-05 Force max component initial, final = 0.73341 2.25129e-05 Final line search alpha, max atom move = 1 2.25129e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27145 | 0.27145 | 0.27145 | 0.0 | 78.64 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 8.84 Comm | 0.011438 | 0.011438 | 0.011438 | 0.0 | 3.31 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.12 Other | | 0.03129 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1530273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530273 -389.55435 -389.55435 261.57901 84.806382 158.13983 541.79082 -389.55435 0 1530300 -389.55628 -389.55628 12.030764 25.788589 -8.2352948 18.538999 -389.55628 0 1530400 -389.55657 -389.55657 1.9424818 -1.4866221 0.62237738 6.6916902 -389.55657 0 1530500 -389.55657 -389.55657 0.52930466 0.45592437 0.45756644 0.67442318 -389.55657 0 1530600 -389.55657 -389.55657 -0.015697837 -0.083356394 0.10617197 -0.069909087 -389.55657 0 1530700 -389.55657 -389.55657 -0.0057922086 0.0071325291 -0.19415076 0.16964161 -389.55657 0 1530800 -389.55657 -389.55657 0.00021071527 0.00015515562 0.00058324857 -0.00010625838 -389.55657 0 1530900 -389.55657 -389.55657 4.9894865e-07 -5.021346e-05 -2.9030403e-05 8.0740709e-05 -389.55657 0 1531000 -389.55657 -389.55657 -2.8957432e-07 -2.1544723e-07 1.4363249e-06 -2.0896007e-06 -389.55657 0 1531100 -389.55657 -389.55657 7.1479132e-09 6.6868612e-09 6.9617292e-09 7.7951492e-09 -389.55657 0 1531178 -389.55657 -389.55657 -1.4386607e-09 -1.7514159e-09 -3.0533679e-09 4.8880171e-10 -389.55657 0 Loop time of 0.671656 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 = -389.554345603 -389.556569681 -389.556569681 Force two-norm initial, final = 0.709712 5.89782e-12 Force max component initial, final = 0.653689 3.6853e-12 Final line search alpha, max atom move = 1 3.6853e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56138 | 0.56138 | 0.56138 | 0.0 | 83.58 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 3.87 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.06261 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1531178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531178 -389.53322 -389.53322 206.86138 80.200924 108.43228 431.95095 -389.53322 0 1531200 -389.53435 -389.53435 -8.5457319 1.799152 -7.261084 -20.175264 -389.53435 0 1531300 -389.53456 -389.53456 -5.2584432 3.7601964 -10.84294 -8.6925859 -389.53456 0 1531400 -389.53456 -389.53456 -0.1551837 -0.922519 -2.1723168 2.6292847 -389.53456 0 1531500 -389.53456 -389.53456 0.039844467 -0.5792003 1.0139604 -0.31522665 -389.53456 0 1531600 -389.53456 -389.53456 -0.11776851 -0.029529961 -0.0041789136 -0.31959666 -389.53456 0 1531700 -389.53456 -389.53456 0.12786832 0.15675294 0.012530923 0.21432109 -389.53456 0 1531800 -389.53456 -389.53456 -0.034139373 -0.13555612 0.024370537 0.0087674674 -389.53456 0 1531900 -389.53456 -389.53456 -0.010133219 -0.015298459 -0.0042428187 -0.010858378 -389.53456 0 1531932 -389.53456 -389.53456 0.00028540824 0.064453183 -0.0085720168 -0.055024942 -389.53456 0 Loop time of 0.57594 on 1 procs for 754 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 = -389.533224111 -389.534562073 -389.534562073 Force two-norm initial, final = 0.560704 0.000103154 Force max component initial, final = 0.521349 7.78107e-05 Final line search alpha, max atom move = 1 7.78107e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47739 | 0.47739 | 0.47739 | 0.0 | 82.89 Neigh | 0.02631 | 0.02631 | 0.02631 | 0.0 | 4.57 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 3.11 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.13 Other | | 0.05343 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1531932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531932 -389.5232 -389.5232 134.23259 34.556934 61.404254 306.73658 -389.5232 0 1532000 -389.52378 -389.52378 -3.1473611 -4.0005561 -6.8987765 1.4572494 -389.52378 0 1532100 -389.52379 -389.52379 0.80251948 0.42226635 0.97392329 1.0113688 -389.52379 0 1532200 -389.52379 -389.52379 0.08410164 0.094254493 -0.22256143 0.38061186 -389.52379 0 1532300 -389.52379 -389.52379 -0.0023350295 -0.0014309678 -0.0028695153 -0.0027046054 -389.52379 0 1532400 -389.52379 -389.52379 -7.198007e-06 0.00013227502 -6.8170648e-05 -8.5698397e-05 -389.52379 0 1532500 -389.52379 -389.52379 -6.6423751e-07 3.5262181e-06 4.297517e-07 -5.9486823e-06 -389.52379 0 1532600 -389.52379 -389.52379 -1.2620229e-06 -8.0374724e-07 -1.6258564e-06 -1.3564651e-06 -389.52379 0 1532700 -389.52379 -389.52379 -5.7624029e-09 -5.0630289e-09 -6.0727391e-09 -6.1514407e-09 -389.52379 0 1532724 -389.52379 -389.52379 -3.5008302e-10 -3.9814639e-09 5.3404971e-09 -2.4092823e-09 -389.52379 0 Loop time of 0.575399 on 1 procs for 792 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 = -389.5231983 -389.523789203 -389.523789203 Force two-norm initial, final = 0.387689 1.07773e-11 Force max component initial, final = 0.370325 6.44892e-12 Final line search alpha, max atom move = 1 6.44892e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48741 | 0.48741 | 0.48741 | 0.0 | 84.71 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 2.77 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 3.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.13 Other | | 0.05379 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1532724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532724 -389.51952 -389.51952 79.254223 15.259693 28.795657 193.70732 -389.51952 0 1532800 -389.51969 -389.51969 -2.6732329 -1.2818499 -0.27087467 -6.4669741 -389.51969 0 1532900 -389.5197 -389.5197 0.18382267 2.0489845 -0.23884647 -1.25867 -389.5197 0 1533000 -389.5197 -389.5197 1.5172689 1.3888643 -0.18587255 3.3488148 -389.5197 0 1533100 -389.5197 -389.5197 -0.43190301 -0.55417052 -0.3964705 -0.34506802 -389.5197 0 1533200 -389.5197 -389.5197 -0.052600207 -0.22836466 -0.17277607 0.24334011 -389.5197 0 1533300 -389.5197 -389.5197 -0.042338326 -0.068340394 0.057793024 -0.11646761 -389.5197 0 1533400 -389.5197 -389.5197 -0.025149222 -0.040732901 -0.034637797 -7.6967602e-05 -389.5197 0 1533441 -389.5197 -389.5197 0.0012646262 0.026848679 -0.017031622 -0.006023179 -389.5197 0 Loop time of 0.517728 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519522253 -389.519698233 -389.519698233 Force two-norm initial, final = 0.239464 4.74439e-05 Force max component initial, final = 0.233909 3.24243e-05 Final line search alpha, max atom move = 1 3.24243e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43522 | 0.43522 | 0.43522 | 0.0 | 84.06 Neigh | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.58 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 3.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.12 Other | | 0.0472 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1533441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533441 -389.52021 -389.52021 41.644042 26.171519 4.4880516 94.272556 -389.52021 0 1533500 -389.52024 -389.52024 3.5132867 5.1653809 7.9634785 -2.5889994 -389.52024 0 1533600 -389.52025 -389.52025 -0.1631164 0.63010911 -0.83071351 -0.28874478 -389.52025 0 1533700 -389.52025 -389.52025 0.017900417 0.087122095 0.048550254 -0.081971096 -389.52025 0 1533724 -389.52025 -389.52025 0.013880697 0.0328595 0.058803832 -0.050021241 -389.52025 0 Loop time of 0.213863 on 1 procs for 283 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 = -389.52021259 -389.52024571 -389.52024571 Force two-norm initial, final = 0.119596 0.000123974 Force max component initial, final = 0.113851 7.10204e-05 Final line search alpha, max atom move = 1 7.10204e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1804 | 0.1804 | 0.1804 | 0.0 | 84.35 Neigh | 0.0063384 | 0.0063384 | 0.0063384 | 0.0 | 2.96 Comm | 0.006542 | 0.006542 | 0.006542 | 0.0 | 3.06 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.11 Other | | 0.02028 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533724 -389.52748 -389.52748 -1.7296602 18.308854 -24.434516 0.93668089 -389.52748 0 1533800 -389.5276 -389.5276 -0.35598416 -0.16066329 -1.1624302 0.25514104 -389.5276 0 1533900 -389.5276 -389.5276 -0.1149162 -0.22237431 0.21472165 -0.33709593 -389.5276 0 1534000 -389.5276 -389.5276 -0.21969077 -0.23154728 -0.43538524 0.0078601934 -389.5276 0 1534100 -389.5276 -389.5276 0.015787507 -0.016492553 0.037925386 0.025929688 -389.5276 0 1534200 -389.5276 -389.5276 3.1945016e-06 -1.7051873e-05 1.3818773e-05 1.2816605e-05 -389.5276 0 1534300 -389.5276 -389.5276 1.6977198e-07 1.4809604e-07 -7.3938196e-08 4.351581e-07 -389.5276 0 1534400 -389.5276 -389.5276 2.3339009e-09 2.1086138e-09 3.3192172e-09 1.5738716e-09 -389.5276 0 1534437 -389.5276 -389.5276 6.451239e-10 3.1266344e-10 -6.0551645e-11 1.6832599e-09 -389.5276 0 Loop time of 0.518599 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 = -389.527477575 -389.527601004 -389.527601004 Force two-norm initial, final = 0.0649715 3.25376e-12 Force max component initial, final = 0.0295105 2.03291e-12 Final line search alpha, max atom move = 1 2.03291e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4512 | 0.4512 | 0.4512 | 0.0 | 87.00 Neigh | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.24 Comm | 0.015089 | 0.015089 | 0.015089 | 0.0 | 2.91 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.13 Other | | 0.05025 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1534437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534437 -389.54495 -389.54495 -53.943233 -14.654 -62.776614 -84.399084 -389.54495 0 1534500 -389.5454 -389.5454 1.4647571 0.26180354 5.4758712 -1.3434034 -389.5454 0 1534600 -389.5454 -389.5454 1.5633969 2.066759 1.8929343 0.7304973 -389.5454 0 1534700 -389.54541 -389.54541 0.51158739 1.4954692 0.3510397 -0.31174674 -389.54541 0 1534800 -389.54541 -389.54541 -0.0022768895 0.0046409253 -0.0049427571 -0.0065288366 -389.54541 0 1534900 -389.54541 -389.54541 0.00013661059 7.8189857e-05 0.00019985161 0.00013179032 -389.54541 0 1535000 -389.54541 -389.54541 7.7977023e-06 5.1733565e-06 5.5475787e-06 1.2672172e-05 -389.54541 0 1535100 -389.54541 -389.54541 1.4829296e-08 2.2364179e-08 8.2587811e-09 1.3864928e-08 -389.54541 0 1535126 -389.54541 -389.54541 6.3168597e-09 4.8649002e-09 7.2872092e-09 6.7984697e-09 -389.54541 0 Loop time of 0.518103 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.544954871 -389.545405291 -389.545405291 Force two-norm initial, final = 0.158292 2.01408e-11 Force max component initial, final = 0.10193 8.80007e-12 Final line search alpha, max atom move = 1 8.80007e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44085 | 0.44085 | 0.44085 | 0.0 | 85.09 Neigh | 0.010364 | 0.010364 | 0.010364 | 0.0 | 2.00 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.05042 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535126 -389.57451 -389.57451 -89.319389 -21.497155 -100.5929 -145.86811 -389.57451 0 1535200 -389.57536 -389.57536 -7.9807508 -14.337216 -7.9864678 -1.6185683 -389.57536 0 1535300 -389.57538 -389.57538 -2.3191161 -3.4749664 -3.1306925 -0.35168946 -389.57538 0 1535400 -389.57538 -389.57538 -0.33752242 -0.17437108 -0.62113778 -0.21705839 -389.57538 0 1535500 -389.57538 -389.57538 0.0042183084 -0.028607327 -0.0086027163 0.049864969 -389.57538 0 1535600 -389.57538 -389.57538 9.1076102e-05 0.011121082 -0.0035695162 -0.0072783374 -389.57538 0 1535700 -389.57538 -389.57538 2.4352384e-05 -9.889831e-05 1.1393762e-05 0.0001605617 -389.57538 0 1535800 -389.57538 -389.57538 -4.7017105e-05 -6.0233288e-05 3.1194258e-05 -0.00011201229 -389.57538 0 1535900 -389.57538 -389.57538 -1.8074655e-07 -9.0609956e-08 -2.8030408e-07 -1.7132562e-07 -389.57538 0 1536000 -389.57538 -389.57538 1.3913936e-08 -3.1168865e-09 8.8553443e-09 3.6003349e-08 -389.57538 0 1536029 -389.57538 -389.57538 -1.7630797e-10 9.2874108e-10 -1.3049006e-09 -1.5276436e-10 -389.57538 0 Loop time of 0.685154 on 1 procs for 903 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 = -389.574507838 -389.575379894 -389.575379894 Force two-norm initial, final = 0.249048 2.92731e-12 Force max component initial, final = 0.176148 1.57557e-12 Final line search alpha, max atom move = 1 1.57557e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56235 | 0.56235 | 0.56235 | 0.0 | 82.08 Neigh | 0.03606 | 0.03606 | 0.03606 | 0.0 | 5.26 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.06398 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 88 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 : 1536029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536029 -389.61405 -389.61405 -83.87528 42.216423 -125.93812 -167.90414 -389.61405 0 1536100 -389.61516 -389.61516 -4.8656849 3.1806559 -18.95414 1.1764295 -389.61516 0 1536200 -389.61517 -389.61517 0.50667597 0.58575722 0.66067443 0.27359625 -389.61517 0 1536300 -389.61517 -389.61517 0.015478766 0.0077206583 0.014074107 0.024641532 -389.61517 0 1536400 -389.61517 -389.61517 0.0017937252 -0.011642395 0.022656015 -0.0056324436 -389.61517 0 1536500 -389.61517 -389.61517 3.8178869e-05 4.4065696e-05 4.447997e-05 2.5990942e-05 -389.61517 0 1536600 -389.61517 -389.61517 -1.6421502e-08 -2.0710654e-08 -1.2519927e-08 -1.6033924e-08 -389.61517 0 1536691 -389.61517 -389.61517 3.466643e-09 -1.008547e-09 4.332011e-09 7.0764649e-09 -389.61517 0 Loop time of 0.498948 on 1 procs for 662 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 = -389.614049811 -389.615173045 -389.615173045 Force two-norm initial, final = 0.294499 1.04367e-11 Force max component initial, final = 0.202726 8.54374e-12 Final line search alpha, max atom move = 1 8.54374e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 83.17 Neigh | 0.021557 | 0.021557 | 0.021557 | 0.0 | 4.32 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.10 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.0462 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1536691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536691 -389.65801 -389.65801 -65.275323 127.04736 -141.56568 -181.30764 -389.65801 0 1536700 -389.65896 -389.65896 -49.330795 -23.687873 -80.828031 -43.476482 -389.65896 0 1536800 -389.65919 -389.65919 -0.8162987 0.22935984 -1.1534509 -1.5248051 -389.65919 0 1536900 -389.6592 -389.6592 -1.0429265 -0.63189195 -0.44221722 -2.0546702 -389.6592 0 1537000 -389.6592 -389.6592 0.0057696377 0.39217081 -0.96978523 0.59492333 -389.6592 0 1537100 -389.6592 -389.6592 -0.44198789 -0.26055452 -0.74290152 -0.32250763 -389.6592 0 1537200 -389.6592 -389.6592 0.00043144437 0.0015851901 0.0020505816 -0.0023414386 -389.6592 0 1537219 -389.6592 -389.6592 -0.0023182058 -0.0019754096 -0.0029580096 -0.0020211982 -389.6592 0 Loop time of 0.398703 on 1 procs for 528 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 = -389.658013787 -389.659196753 -389.659196753 Force two-norm initial, final = 0.347733 7.75569e-06 Force max component initial, final = 0.218874 3.57072e-06 Final line search alpha, max atom move = 1 3.57072e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32801 | 0.32801 | 0.32801 | 0.0 | 82.27 Neigh | 0.021483 | 0.021483 | 0.021483 | 0.0 | 5.39 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 3.13 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.12 Other | | 0.03611 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1537219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537219 -389.69956 -389.69956 -60.02421 179.67867 -153.71409 -206.03721 -389.69956 0 1537300 -389.70064 -389.70064 1.6837618 -9.1230542 8.7818391 5.3925007 -389.70064 0 1537400 -389.70065 -389.70065 -0.10156883 0.29765351 0.014361987 -0.61672198 -389.70065 0 1537500 -389.70065 -389.70065 -0.0092195355 0.031412472 0.043170097 -0.10224118 -389.70065 0 1537600 -389.70065 -389.70065 -0.52402813 -0.91573407 -0.11846779 -0.53788252 -389.70065 0 1537700 -389.70065 -389.70065 -0.059133817 -0.038238158 -0.098833263 -0.040330031 -389.70065 0 1537800 -389.70065 -389.70065 0.0027437093 -0.010377704 -0.022670631 0.041279463 -389.70065 0 1537900 -389.70065 -389.70065 0.005780594 0.0095087493 0.005522001 0.0023110317 -389.70065 0 1538000 -389.70065 -389.70065 2.5272321e-06 4.6866859e-05 -0.00014238971 0.00010310455 -389.70065 0 1538097 -389.70065 -389.70065 -1.4286564e-09 6.8535349e-10 -1.0226135e-09 -3.9487093e-09 -389.70065 0 Loop time of 0.674479 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.699556473 -389.700645802 -389.700645802 Force two-norm initial, final = 0.40029 8.7462e-12 Force max component initial, final = 0.248694 4.76634e-12 Final line search alpha, max atom move = 1 4.76634e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56767 | 0.56767 | 0.56767 | 0.0 | 84.16 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 3.17 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.05 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.12 Other | | 0.06386 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538097 -389.7316 -389.7316 -62.742158 195.14984 -162.80862 -220.5677 -389.7316 0 1538100 -389.73171 -389.73171 -7.6757643 -167.23416 254.49753 -110.29066 -389.73171 0 1538200 -389.73238 -389.73238 5.180718 9.7542335 -0.58751652 6.375437 -389.73238 0 1538300 -389.73238 -389.73238 -0.082906657 0.11129833 -0.44249454 0.082476233 -389.73238 0 1538400 -389.73238 -389.73238 -0.097571552 -0.33385637 -0.20009807 0.24123979 -389.73238 0 1538500 -389.73238 -389.73238 0.025601753 0.21181468 -0.20882271 0.073813292 -389.73238 0 1538600 -389.73238 -389.73238 -0.0031670685 -0.026686332 0.075899149 -0.058714023 -389.73238 0 1538700 -389.73238 -389.73238 -1.794856e-05 -0.00018556993 4.6561511e-06 0.00012706809 -389.73238 0 1538800 -389.73238 -389.73238 -8.4103411e-07 -3.6835311e-06 -1.1308675e-06 2.2912963e-06 -389.73238 0 1538900 -389.73238 -389.73238 -3.1970982e-08 -2.1818511e-08 -5.7289016e-08 -1.680542e-08 -389.73238 0 1538919 -389.73238 -389.73238 -5.5977373e-09 -1.6625731e-08 -3.1708831e-09 3.0034019e-09 -389.73238 0 Loop time of 0.656084 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 = -389.731597112 -389.732379082 -389.732379082 Force two-norm initial, final = 0.418396 2.24064e-11 Force max component initial, final = 0.266197 2.00595e-11 Final line search alpha, max atom move = 1 2.00595e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 83.58 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.66 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 3.08 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.06251 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1538919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538919 -389.7467 -389.7467 -54.125681 186.62731 -164.58465 -184.4197 -389.7467 0 1539000 -389.74699 -389.74699 -2.0047291 -19.418653 8.9411547 4.463311 -389.74699 0 1539100 -389.74699 -389.74699 -0.56576102 -0.89799431 -1.0808508 0.28156207 -389.74699 0 1539200 -389.74699 -389.74699 -0.13703691 -0.82464479 -0.37635806 0.78989212 -389.74699 0 1539300 -389.747 -389.747 -0.030052131 -0.021178692 -0.033374948 -0.035602753 -389.747 0 1539400 -389.747 -389.747 -0.0083069621 -0.018695842 -0.0022405378 -0.003984507 -389.747 0 1539500 -389.747 -389.747 -0.00037230123 -0.0011314673 0.00031162638 -0.00029706278 -389.747 0 1539600 -389.747 -389.747 -2.7688078e-06 -2.3454446e-06 5.5449038e-06 -1.1505883e-05 -389.747 0 1539700 -389.747 -389.747 -8.3671941e-08 -6.5920096e-08 -1.0892738e-07 -7.6168348e-08 -389.747 0 1539731 -389.747 -389.747 7.5427003e-09 8.1405569e-09 1.3315875e-08 1.1716691e-09 -389.747 0 Loop time of 0.613526 on 1 procs for 812 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 = -389.746699083 -389.746995019 -389.746995019 Force two-norm initial, final = 0.376911 3.00984e-11 Force max component initial, final = 0.225206 1.60688e-11 Final line search alpha, max atom move = 1 1.60688e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51913 | 0.51913 | 0.51913 | 0.0 | 84.61 Neigh | 0.017204 | 0.017204 | 0.017204 | 0.0 | 2.80 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 3.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.05779 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1539731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539731 -389.7376 -389.7376 -18.370969 164.2095 -152.07416 -67.248254 -389.7376 0 1539800 -389.73768 -389.73768 1.7542867 1.0317784 1.5093201 2.7217616 -389.73768 0 1539900 -389.73768 -389.73768 0.13312598 -0.28057982 0.058957909 0.62099986 -389.73768 0 1540000 -389.73768 -389.73768 0.132235 -0.17315869 0.15173958 0.41812412 -389.73768 0 1540100 -389.73768 -389.73768 0.0039114937 0.010926431 0.014174664 -0.013366614 -389.73768 0 1540200 -389.73768 -389.73768 -0.0041799157 -0.0062390415 0.00050214177 -0.0068028475 -389.73768 0 1540205 -389.73768 -389.73768 0.0080780544 0.019636304 -0.016858595 0.021456455 -389.73768 0 Loop time of 0.352275 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 = -389.737599884 -389.737677214 -389.737677214 Force two-norm initial, final = 0.284135 4.09329e-05 Force max component initial, final = 0.198134 2.58897e-05 Final line search alpha, max atom move = 1 2.58897e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30085 | 0.30085 | 0.30085 | 0.0 | 85.40 Neigh | 0.0075312 | 0.0075312 | 0.0075312 | 0.0 | 2.14 Comm | 0.010317 | 0.010317 | 0.010317 | 0.0 | 2.93 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03304 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1540205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540205 -389.69961 -389.69961 49.357924 133.53434 -120.11071 134.65015 -389.69961 0 1540300 -389.7005 -389.7005 -4.0639437 -1.8709491 -7.6254976 -2.6953844 -389.7005 0 1540400 -389.7005 -389.7005 -0.15275842 -1.3042445 -0.46811739 1.3140866 -389.7005 0 1540500 -389.7005 -389.7005 0.56106059 0.16546537 0.58662112 0.93109529 -389.7005 0 1540600 -389.7005 -389.7005 -0.083592175 0.098283666 -0.21325247 -0.13580773 -389.7005 0 1540700 -389.7005 -389.7005 -0.0019044511 -0.010243848 0.023818787 -0.019288293 -389.7005 0 1540766 -389.7005 -389.7005 4.04118e-05 -4.386566e-05 0.00017261116 -7.5101061e-06 -389.7005 0 Loop time of 0.450593 on 1 procs for 561 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 = -389.699607133 -389.700502345 -389.700502345 Force two-norm initial, final = 0.301143 1.41153e-06 Force max component initial, final = 0.162465 3.57507e-07 Final line search alpha, max atom move = 1 3.57507e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37698 | 0.37698 | 0.37698 | 0.0 | 83.66 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 3.47 Comm | 0.013881 | 0.013881 | 0.013881 | 0.0 | 3.08 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04342 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1540766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540766 -389.63383 -389.63383 141.67243 100.83481 -72.731604 396.91407 -389.63383 0 1540800 -389.63677 -389.63677 21.63854 46.111277 16.964959 1.8393852 -389.63677 0 1540900 -389.63697 -389.63697 1.7623416 1.147016 2.1491631 1.9908459 -389.63697 0 1541000 -389.63697 -389.63697 -0.24241363 -0.14768917 -0.10374657 -0.47580517 -389.63697 0 1541100 -389.63697 -389.63697 -0.060830947 -0.070214364 -0.024860927 -0.087417551 -389.63697 0 1541200 -389.63697 -389.63697 0.00031804733 0.0011548162 -0.0018641475 0.0016634733 -389.63697 0 1541300 -389.63697 -389.63697 1.0315675e-05 1.2281415e-05 1.0161376e-05 8.5042326e-06 -389.63697 0 1541345 -389.63697 -389.63697 -9.7531071e-09 -1.2804727e-07 -1.2975983e-07 2.2854777e-07 -389.63697 0 Loop time of 0.46905 on 1 procs for 579 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633834422 -389.636970519 -389.636970519 Force two-norm initial, final = 0.553779 1.01412e-09 Force max component initial, final = 0.478954 2.75785e-10 Final line search alpha, max atom move = 1 2.75785e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37846 | 0.37846 | 0.37846 | 0.0 | 80.69 Neigh | 0.031941 | 0.031941 | 0.031941 | 0.0 | 6.81 Comm | 0.0152 | 0.0152 | 0.0152 | 0.0 | 3.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04278 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1541345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541345 -389.54824 -389.54824 236.96394 67.641525 -27.950392 671.20069 -389.54824 0 1541400 -389.55424 -389.55424 -22.540143 27.400383 -104.62263 9.6018219 -389.55424 0 1541500 -389.55452 -389.55452 -1.606339 -3.8910188 -8.1649766 7.2369784 -389.55452 0 1541600 -389.55452 -389.55452 0.79120714 1.5586249 0.61845741 0.19653915 -389.55452 0 1541700 -389.55452 -389.55452 -0.010228399 -0.01557685 0.0055341805 -0.020642526 -389.55452 0 1541800 -389.55452 -389.55452 0.00072543554 0.0032243661 0.00043625754 -0.001484317 -389.55452 0 1541900 -389.55452 -389.55452 -0.0014722663 -0.0035389662 -0.00030335089 -0.00057448171 -389.55452 0 1542000 -389.55452 -389.55452 0.00074223441 -0.00031554116 0.0012584727 0.0012837717 -389.55452 0 1542100 -389.55452 -389.55452 8.8326769e-08 4.745769e-07 -2.3976161e-07 3.0165014e-08 -389.55452 0 1542200 -389.55452 -389.55452 1.5361553e-08 1.1351861e-08 3.6589566e-08 -1.8567668e-09 -389.55452 0 1542278 -389.55452 -389.55452 2.0134775e-08 3.3248929e-08 1.6357314e-08 1.0798081e-08 -389.55452 0 Loop time of 0.696507 on 1 procs for 933 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 = -389.548242014 -389.554520718 -389.554520718 Force two-norm initial, final = 0.875141 5.05564e-11 Force max component initial, final = 0.810144 4.01508e-11 Final line search alpha, max atom move = 1 4.01508e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58176 | 0.58176 | 0.58176 | 0.0 | 83.53 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 4.28 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 3.04 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.13 Other | | 0.06264 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1542278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542278 -389.4546 -389.4546 297.73707 22.222471 -5.6530014 876.64174 -389.4546 0 1542300 -389.46228 -389.46228 194.40969 72.653392 282.4953 228.08037 -389.46228 0 1542400 -389.46341 -389.46341 -32.591284 -34.575694 -40.98402 -22.214138 -389.46341 0 1542500 -389.46343 -389.46343 0.38329738 0.41242492 0.21239428 0.52507294 -389.46343 0 1542600 -389.46343 -389.46343 -0.17632597 -0.25936294 -0.36834309 0.098728119 -389.46343 0 1542700 -389.46343 -389.46343 0.0019346277 0.0066060697 0.0052743945 -0.006076581 -389.46343 0 1542800 -389.46343 -389.46343 1.3822265e-05 2.8937251e-05 -1.2703161e-05 2.5232705e-05 -389.46343 0 1542900 -389.46343 -389.46343 -1.1886646e-05 -9.6351025e-07 -1.3639271e-05 -2.1057157e-05 -389.46343 0 1543000 -389.46343 -389.46343 4.5354178e-09 -6.9975571e-09 4.1346e-08 -2.0742189e-08 -389.46343 0 1543076 -389.46343 -389.46343 1.3354256e-08 2.0115912e-08 1.1912132e-08 8.0347236e-09 -389.46343 0 Loop time of 0.63311 on 1 procs for 798 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 = -389.454596923 -389.463432884 -389.463432884 Force two-norm initial, final = 1.12086 3.535e-11 Force max component initial, final = 1.05857 2.43057e-11 Final line search alpha, max atom move = 1 2.43057e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5118 | 0.5118 | 0.5118 | 0.0 | 80.84 Neigh | 0.042883 | 0.042883 | 0.042883 | 0.0 | 6.77 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 3.19 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.0573 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1543076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543076 -389.36261 -389.36261 317.85077 -17.774503 5.9573666 965.36946 -389.36261 0 1543100 -389.3711 -389.3711 78.827638 133.09548 224.40836 -121.02092 -389.3711 0 1543200 -389.37227 -389.37227 -37.337614 -15.552398 -62.491998 -33.968446 -389.37227 0 1543300 -389.37229 -389.37229 -1.0416139 -1.7247932 -0.73065301 -0.66939562 -389.37229 0 1543400 -389.37229 -389.37229 0.031669173 0.022433149 0.023032266 0.049542105 -389.37229 0 1543500 -389.37229 -389.37229 -0.00059409299 -0.0006341387 -0.00064630281 -0.00050183747 -389.37229 0 1543600 -389.37229 -389.37229 -7.2390367e-07 -1.6713699e-06 6.4676651e-07 -1.1471077e-06 -389.37229 0 1543700 -389.37229 -389.37229 -2.0477579e-09 -2.9448529e-08 1.3804435e-08 9.5008202e-09 -389.37229 0 1543748 -389.37229 -389.37229 3.2730386e-08 8.9034164e-08 9.5874248e-08 -8.6717256e-08 -389.37229 0 Loop time of 0.521568 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 = -389.362611458 -389.372292243 -389.372292243 Force two-norm initial, final = 1.2264 1.9122e-10 Force max component initial, final = 1.16634 1.15893e-10 Final line search alpha, max atom move = 1 1.15893e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42537 | 0.42537 | 0.42537 | 0.0 | 81.56 Neigh | 0.032148 | 0.032148 | 0.032148 | 0.0 | 6.16 Comm | 0.016539 | 0.016539 | 0.016539 | 0.0 | 3.17 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.04678 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1543748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543748 -389.27775 -389.27775 314.67948 -26.955187 25.94549 945.04814 -389.27775 0 1543800 -389.28629 -389.28629 16.034749 56.17415 -27.621704 19.551799 -389.28629 0 1543900 -389.28667 -389.28667 -3.754164 -0.85095197 -1.1532393 -9.2583007 -389.28667 0 1544000 -389.28668 -389.28668 -6.0427705 -3.7142007 -11.192368 -3.2217432 -389.28668 0 1544100 -389.28668 -389.28668 0.2696817 0.13412964 0.40817285 0.26674262 -389.28668 0 1544200 -389.28668 -389.28668 0.026035264 0.0027989146 -0.23277206 0.30807894 -389.28668 0 1544262 -389.28668 -389.28668 -0.0035813251 0.015802027 -0.026032866 -0.00051313631 -389.28668 0 Loop time of 0.40125 on 1 procs for 514 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 = -389.277751929 -389.286678431 -389.286678431 Force two-norm initial, final = 1.1998 3.77255e-05 Force max component initial, final = 1.14245 3.14861e-05 Final line search alpha, max atom move = 1 3.14861e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30952 | 0.30952 | 0.30952 | 0.0 | 77.14 Neigh | 0.042363 | 0.042363 | 0.042363 | 0.0 | 10.56 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 3.33 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.11 Other | | 0.03548 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 121 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 : 1544262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544262 -389.20191 -389.20191 281.96643 -43.453778 31.929454 857.42362 -389.20191 0 1544300 -389.2086 -389.2086 -75.482494 25.185654 -239.50189 -12.131245 -389.2086 0 1544400 -389.2092 -389.2092 -0.41705464 -0.50229615 -0.65358148 -0.095286295 -389.2092 0 1544500 -389.2092 -389.2092 -1.4302948 -2.3474111 -1.0237847 -0.91968879 -389.2092 0 1544600 -389.2092 -389.2092 0.11540037 0.37683999 0.16580808 -0.19644698 -389.2092 0 1544700 -389.2092 -389.2092 0.019112672 0.16288555 0.028929688 -0.13447723 -389.2092 0 1544800 -389.2092 -389.2092 0.0077214922 -0.042733834 0.1181219 -0.052223585 -389.2092 0 1544848 -389.2092 -389.2092 0.044959598 0.047347473 0.015533245 0.071998075 -389.2092 0 Loop time of 0.443499 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 = -389.201911868 -389.20919888 -389.20919888 Force two-norm initial, final = 1.09051 0.000108255 Force max component initial, final = 1.0371 8.70851e-05 Final line search alpha, max atom move = 1 8.70851e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36038 | 0.36038 | 0.36038 | 0.0 | 81.26 Neigh | 0.028888 | 0.028888 | 0.028888 | 0.0 | 6.51 Comm | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.03947 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1544848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544848 -389.13411 -389.13411 217.08382 -93.000644 10.916072 733.33603 -389.13411 0 1544900 -389.13931 -389.13931 -12.886626 -11.240073 3.9002323 -31.320038 -389.13931 0 1545000 -389.13949 -389.13949 -15.522364 -22.501946 -9.8741359 -14.191011 -389.13949 0 1545100 -389.13949 -389.13949 -0.031480905 0.0085371621 0.02818254 -0.13116242 -389.13949 0 1545200 -389.13949 -389.13949 -0.068929015 -0.070289288 -0.1936953 0.057197543 -389.13949 0 1545300 -389.13949 -389.13949 -0.0038617845 0.024351619 -0.0076900944 -0.028246878 -389.13949 0 1545400 -389.13949 -389.13949 -0.012947489 0.0094694606 -0.025293527 -0.0230184 -389.13949 0 1545500 -389.13949 -389.13949 -0.00023626153 0.00055329796 0.0024382912 -0.0037003738 -389.13949 0 1545600 -389.13949 -389.13949 3.4458701e-05 -0.0016719917 0.00087778703 0.00089758075 -389.13949 0 1545620 -389.13949 -389.13949 2.2281794e-06 -2.2693678e-06 -2.1982532e-05 3.0936438e-05 -389.13949 0 Loop time of 0.600389 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134108395 -389.139494232 -389.139494232 Force two-norm initial, final = 0.939182 7.12573e-08 Force max component initial, final = 0.887442 3.74362e-08 Final line search alpha, max atom move = 1 3.74362e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48903 | 0.48903 | 0.48903 | 0.0 | 81.45 Neigh | 0.036738 | 0.036738 | 0.036738 | 0.0 | 6.12 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 3.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.13 Other | | 0.05464 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1545620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545620 -389.07279 -389.07279 166.17984 -110.652 -8.8623009 618.05384 -389.07279 0 1545700 -389.07661 -389.07661 20.182247 12.259927 5.1308967 43.155918 -389.07661 0 1545800 -389.07668 -389.07668 -4.7103691 -2.208185 -3.6120372 -8.310885 -389.07668 0 1545900 -389.07669 -389.07669 0.98431238 0.93361757 0.60584503 1.4134745 -389.07669 0 1546000 -389.07669 -389.07669 -0.36313824 0.028257978 -0.50833369 -0.60933902 -389.07669 0 1546100 -389.07669 -389.07669 0.00091877835 0.00080514738 0.00078883428 0.0011623534 -389.07669 0 1546200 -389.07669 -389.07669 0.00016653502 7.485755e-05 0.00058808903 -0.00016334151 -389.07669 0 1546300 -389.07669 -389.07669 1.0049262e-05 -3.6075977e-06 9.4189049e-05 -6.0433665e-05 -389.07669 0 1546400 -389.07669 -389.07669 3.2186091e-10 -4.3239217e-07 6.555198e-07 -2.2216205e-07 -389.07669 0 1546500 -389.07669 -389.07669 4.2270849e-09 9.6550538e-10 6.3547745e-09 5.3609749e-09 -389.07669 0 1546534 -389.07669 -389.07669 1.4575935e-09 2.3723062e-09 1.5073935e-09 4.9308083e-10 -389.07669 0 Loop time of 0.694286 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 = -389.072785565 -389.076689805 -389.076689805 Force two-norm initial, final = 0.797897 5.66501e-12 Force max component initial, final = 0.748223 2.87304e-12 Final line search alpha, max atom move = 1 2.87304e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 82.23 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 5.26 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 3.14 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.13 Other | | 0.06399 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1546534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546534 -389.01909 -389.01909 150.99082 -60.762217 -11.862804 525.59748 -389.01909 0 1546600 -389.0219 -389.0219 6.669638 16.184262 -1.6245796 5.4492313 -389.0219 0 1546700 -389.02197 -389.02197 -6.2193578 3.3908666 -14.646742 -7.4021976 -389.02197 0 1546800 -389.02197 -389.02197 -1.3188741 -0.44685415 -2.9657589 -0.54400929 -389.02197 0 1546900 -389.02197 -389.02197 0.22421165 0.12606208 0.28047907 0.26609378 -389.02197 0 1547000 -389.02197 -389.02197 0.044989155 0.029823982 0.058805335 0.046338149 -389.02197 0 1547100 -389.02197 -389.02197 0.0076860628 0.0020591107 0.012531054 0.0084680237 -389.02197 0 1547200 -389.02197 -389.02197 0.0032616623 0.0047763334 0.0032365877 0.0017720658 -389.02197 0 1547222 -389.02197 -389.02197 0.00050254509 0.00066547921 -0.00063555358 0.0014777096 -389.02197 0 Loop time of 0.512385 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 = -389.019088253 -389.021969837 -389.021969837 Force two-norm initial, final = 0.672898 2.68588e-06 Force max component initial, final = 0.636497 1.78947e-06 Final line search alpha, max atom move = 1 1.78947e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41401 | 0.41401 | 0.41401 | 0.0 | 80.80 Neigh | 0.035145 | 0.035145 | 0.035145 | 0.0 | 6.86 Comm | 0.016667 | 0.016667 | 0.016667 | 0.0 | 3.25 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.11 Other | | 0.04586 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1547222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547222 -388.97592 -388.97592 147.55247 16.046179 -11.75483 438.36607 -388.97592 0 1547300 -388.97796 -388.97796 -1.5116077 24.785637 -36.169097 6.8486372 -388.97796 0 1547400 -388.97798 -388.97798 0.22115192 0.16735352 0.20072129 0.29538097 -388.97798 0 1547478 -388.97798 -388.97798 0.013116252 -0.0098826392 0.024463905 0.024767492 -388.97798 0 Loop time of 0.217091 on 1 procs for 256 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975923004 -388.977978487 -388.977978487 Force two-norm initial, final = 0.557683 7.33712e-05 Force max component initial, final = 0.531019 3.0003e-05 Final line search alpha, max atom move = 1 3.0003e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1627 | 0.1627 | 0.1627 | 0.0 | 74.94 Neigh | 0.027983 | 0.027983 | 0.027983 | 0.0 | 12.89 Comm | 0.0075634 | 0.0075634 | 0.0075634 | 0.0 | 3.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.11 Other | | 0.01857 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1547478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547478 -388.94575 -388.94575 134.58727 76.90266 -16.220928 343.08007 -388.94575 0 1547500 -388.94684 -388.94684 2.9542302 24.881592 -10.436403 -5.582499 -388.94684 0 1547600 -388.94705 -388.94705 -0.84923196 -1.3247026 0.88352911 -2.1065224 -388.94705 0 1547700 -388.94705 -388.94705 0.063010493 0.2277727 0.40591765 -0.44465887 -388.94705 0 1547800 -388.94705 -388.94705 -0.89036701 -1.4720924 -0.53206333 -0.66694535 -388.94705 0 1547900 -388.94705 -388.94705 -0.031679974 -0.05313187 -0.030689344 -0.011218707 -388.94705 0 1548000 -388.94705 -388.94705 0.0012770479 0.0011222377 0.0026498959 5.9010062e-05 -388.94705 0 1548100 -388.94705 -388.94705 0.00011013872 -0.00014390354 0.00020171322 0.00027260649 -388.94705 0 1548200 -388.94705 -388.94705 3.0626649e-07 -2.6643458e-07 6.6043783e-07 5.2479622e-07 -388.94705 0 1548261 -388.94705 -388.94705 -6.9359542e-11 -7.0635224e-09 4.8727694e-09 1.9826744e-09 -388.94705 0 Loop time of 0.584264 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945754883 -388.947051504 -388.947051504 Force two-norm initial, final = 0.445731 2.11052e-11 Force max component initial, final = 0.415715 8.56074e-12 Final line search alpha, max atom move = 1 8.56074e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49077 | 0.49077 | 0.49077 | 0.0 | 84.00 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 3.39 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 3.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.13 Other | | 0.05483 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1548261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548261 -388.92887 -388.92887 107.53348 103.50902 -18.686687 237.77809 -388.92887 0 1548300 -388.92944 -388.92944 -2.8059167 -2.1388701 -1.8439665 -4.4349135 -388.92944 0 1548400 -388.9295 -388.9295 0.23577145 0.37148901 0.069677458 0.26614788 -388.9295 0 1548500 -388.9295 -388.9295 0.57892127 1.0538097 0.83200756 -0.14905345 -388.9295 0 1548600 -388.9295 -388.9295 0.10718825 0.1986623 0.030089531 0.092812908 -388.9295 0 1548700 -388.9295 -388.9295 0.049628315 0.10903589 -0.037517829 0.077366887 -388.9295 0 1548800 -388.9295 -388.9295 -0.022390176 -0.042804569 -0.0037195477 -0.02064641 -388.9295 0 1548900 -388.9295 -388.9295 0.031462566 -0.031006035 0.037423923 0.08796981 -388.9295 0 1548903 -388.9295 -388.9295 -0.0046051696 0.015048231 -0.060875682 0.032011942 -388.9295 0 Loop time of 0.485664 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 = -388.928867427 -388.929502805 -388.929502805 Force two-norm initial, final = 0.327071 9.05853e-05 Force max component initial, final = 0.288196 7.38005e-05 Final line search alpha, max atom move = 1 7.38005e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4029 | 0.4029 | 0.4029 | 0.0 | 82.96 Neigh | 0.021696 | 0.021696 | 0.021696 | 0.0 | 4.47 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 3.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.13 Other | | 0.04518 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1548903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548903 -388.92244 -388.92244 56.192666 64.878274 -15.616853 119.31658 -388.92244 0 1549000 -388.9226 -388.9226 -1.8106816 -2.4583798 -4.7045325 1.7308674 -388.9226 0 1549100 -388.9226 -388.9226 -0.51559157 -0.072000481 -0.81740817 -0.65736607 -388.9226 0 1549200 -388.9226 -388.9226 -0.30302307 -0.26639504 0.41812459 -1.0607988 -388.9226 0 1549300 -388.9226 -388.9226 0.001852657 -0.0013556246 -0.014296241 0.021209836 -388.9226 0 1549400 -388.9226 -388.9226 0.037343882 0.052242953 0.042977277 0.016811417 -388.9226 0 1549496 -388.9226 -388.9226 0.00078923915 0.0025299637 0.00088853818 -0.0010507845 -388.9226 0 Loop time of 0.453423 on 1 procs for 593 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92244249 -388.92259893 -388.92259893 Force two-norm initial, final = 0.170923 3.84649e-06 Force max component initial, final = 0.144646 3.06726e-06 Final line search alpha, max atom move = 1 3.06726e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38229 | 0.38229 | 0.38229 | 0.0 | 84.31 Neigh | 0.013307 | 0.013307 | 0.013307 | 0.0 | 2.93 Comm | 0.014001 | 0.014001 | 0.014001 | 0.0 | 3.09 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.12 Other | | 0.04319 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1549496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549496 -388.92307 -388.92307 -0.56511218 4.7577751 -8.1509575 1.6978459 -388.92307 0 1549500 -388.92307 -388.92307 1.8049536 1.7761304 4.9814457 -1.3427152 -388.92307 0 1549600 -388.92307 -388.92307 -2.0184099e-05 0.00031467522 -4.9963214e-05 -0.0003252643 -388.92307 0 1549700 -388.92307 -388.92307 -6.3771565e-05 -6.0500757e-05 -4.7179527e-05 -8.3634412e-05 -388.92307 0 1549800 -388.92307 -388.92307 -5.6616935e-08 -1.3491985e-07 -7.3925224e-08 3.899427e-08 -388.92307 0 1549870 -388.92307 -388.92307 5.7400852e-09 1.2469754e-08 9.0809095e-09 -4.330408e-09 -388.92307 0 Loop time of 0.265972 on 1 procs for 374 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 = -388.923065003 -388.923065417 -388.923065417 Force two-norm initial, final = 0.0119854 2.4684e-11 Force max component initial, final = 0.00988238 1.51185e-11 Final line search alpha, max atom move = 1 1.51185e-11 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23121 | 0.23121 | 0.23121 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078499 | 0.0078499 | 0.0078499 | 0.0 | 2.95 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.13 Other | | 0.02649 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549870 -388.93111 -388.93111 -57.149801 -50.662517 -3.352974 -117.43391 -388.93111 0 1549900 -388.93127 -388.93127 -2.3062109 -17.974268 4.9150624 6.1405735 -388.93127 0 1550000 -388.9313 -388.9313 -0.62252928 -2.3327843 0.4137728 0.051423675 -388.9313 0 1550100 -388.9313 -388.9313 -0.14581831 0.073672819 -0.4738853 -0.03724245 -388.9313 0 1550200 -388.9313 -388.9313 -0.2191239 0.23322431 -0.13576531 -0.75483068 -388.9313 0 1550300 -388.9313 -388.9313 -0.089212112 -0.15260194 -0.13818781 0.023153418 -388.9313 0 1550331 -388.9313 -388.9313 0.0029973722 0.00023987 0.011028379 -0.0022761324 -388.9313 0 Loop time of 0.342957 on 1 procs for 461 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931111136 -388.931296512 -388.931296512 Force two-norm initial, final = 0.161893 1.43101e-05 Force max component initial, final = 0.142379 1.33694e-05 Final line search alpha, max atom move = 1 1.33694e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28451 | 0.28451 | 0.28451 | 0.0 | 82.96 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 4.28 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 3.13 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.13 Other | | 0.03249 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1550331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550331 -388.95018 -388.95018 -109.38368 -81.551084 -5.7173649 -240.88259 -388.95018 0 1550400 -388.95087 -388.95087 3.4488874 -2.1087565 1.6934123 10.762006 -388.95087 0 1550500 -388.9509 -388.9509 3.816783 6.4326364 2.7048293 2.3128832 -388.9509 0 1550600 -388.9509 -388.9509 -0.30596691 -0.11665145 -0.28962912 -0.51162018 -388.9509 0 1550700 -388.9509 -388.9509 0.0054908157 0.0061801675 0.0054747218 0.0048175579 -388.9509 0 1550800 -388.9509 -388.9509 1.701626e-05 1.4936186e-05 1.3190266e-05 2.2922327e-05 -388.9509 0 1550900 -388.9509 -388.9509 1.331021e-08 1.0812814e-08 1.804646e-08 1.1071357e-08 -388.9509 0 1550980 -388.9509 -388.9509 -4.6058385e-09 -2.6028115e-08 1.3367972e-08 -1.1573718e-09 -388.9509 0 Loop time of 0.507391 on 1 procs for 649 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950182815 -388.950902583 -388.950902583 Force two-norm initial, final = 0.321105 3.80058e-11 Force max component initial, final = 0.292016 3.1548e-11 Final line search alpha, max atom move = 1 3.1548e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4158 | 0.4158 | 0.4158 | 0.0 | 81.95 Neigh | 0.026725 | 0.026725 | 0.026725 | 0.0 | 5.27 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.19 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.14 Other | | 0.04786 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1550980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550980 -388.98287 -388.98287 -139.77469 -57.296174 -12.702302 -349.3256 -388.98287 0 1551000 -388.98402 -388.98402 -76.466482 -79.327263 -82.78642 -67.285761 -388.98402 0 1551100 -388.9843 -388.9843 4.0397705 -1.9040733 -1.9393352 15.96272 -388.9843 0 1551200 -388.98431 -388.98431 0.21294203 -2.3633071 -0.04699733 3.0491305 -388.98431 0 1551300 -388.98431 -388.98431 -0.14068643 -0.23051568 0.093736065 -0.28527969 -388.98431 0 1551400 -388.98431 -388.98431 0.0025063965 -0.008642617 0.017826159 -0.0016643521 -388.98431 0 1551500 -388.98431 -388.98431 -0.0006933626 -0.00059053563 1.910437e-06 -0.0014914626 -388.98431 0 1551600 -388.98431 -388.98431 7.0695028e-05 0.00051845059 -0.00033840922 3.2043707e-05 -388.98431 0 1551700 -388.98431 -388.98431 7.5746837e-05 7.9475047e-05 0.00011389124 3.3874224e-05 -388.98431 0 1551800 -388.98431 -388.98431 -6.7435638e-09 -4.1590781e-09 3.7460547e-09 -1.9817668e-08 -388.98431 0 1551888 -388.98431 -388.98431 8.4441675e-09 1.3880652e-08 7.1443786e-09 4.3074721e-09 -388.98431 0 Loop time of 0.689203 on 1 procs for 908 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982874248 -388.9843142 -388.9843142 Force two-norm initial, final = 0.448037 2.57688e-11 Force max component initial, final = 0.423384 1.68192e-11 Final line search alpha, max atom move = 1 1.68192e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55291 | 0.55291 | 0.55291 | 0.0 | 80.23 Neigh | 0.048712 | 0.048712 | 0.048712 | 0.0 | 7.07 Comm | 0.02294 | 0.02294 | 0.02294 | 0.0 | 3.33 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.12 Other | | 0.06362 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 130 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 : 1551888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551888 -389.02839 -389.02839 -144.30258 7.7511358 -18.187593 -422.47129 -389.02839 0 1551900 -389.03005 -389.03005 -14.743883 21.298217 -37.068859 -28.461006 -389.03005 0 1552000 -389.03049 -389.03049 -1.4830836 -2.2815712 -3.4983909 1.3307113 -389.03049 0 1552100 -389.03051 -389.03051 0.33317509 0.10405451 -0.17090272 1.0663735 -389.03051 0 1552200 -389.03051 -389.03051 0.0018057425 0.088679364 0.017138519 -0.10040066 -389.03051 0 1552300 -389.03051 -389.03051 0.026619657 0.031278507 0.030969911 0.017610554 -389.03051 0 1552400 -389.03051 -389.03051 0.0016094048 0.00099244275 0.0022715451 0.0015642265 -389.03051 0 1552500 -389.03051 -389.03051 6.9917915e-07 9.5584511e-06 -3.5457217e-06 -3.915192e-06 -389.03051 0 1552600 -389.03051 -389.03051 -2.0954899e-07 -1.6962509e-06 2.034884e-06 -9.6728006e-07 -389.03051 0 1552700 -389.03051 -389.03051 2.5547211e-09 3.1043705e-09 1.6691011e-09 2.8906918e-09 -389.03051 0 1552703 -389.03051 -389.03051 -3.3317938e-09 -4.1227457e-09 -3.2910451e-09 -2.5815907e-09 -389.03051 0 Loop time of 0.606768 on 1 procs for 815 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028393875 -389.030510427 -389.030510427 Force two-norm initial, final = 0.537113 8.76887e-12 Force max component initial, final = 0.511889 4.99383e-12 Final line search alpha, max atom move = 1 4.99383e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49521 | 0.49521 | 0.49521 | 0.0 | 81.62 Neigh | 0.034148 | 0.034148 | 0.034148 | 0.0 | 5.63 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 3.24 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.05682 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 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 : 1552703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552703 -389.08343 -389.08343 -132.85595 90.004747 -15.98275 -472.58986 -389.08343 0 1552800 -389.08608 -389.08608 20.056869 45.311956 37.558082 -22.699431 -389.08608 0 1552900 -389.08616 -389.08616 -13.191084 -15.272209 -11.294175 -13.006868 -389.08616 0 1553000 -389.08617 -389.08617 -0.045682197 -0.059339667 -0.11753082 0.0398239 -389.08617 0 1553100 -389.08617 -389.08617 -0.052321465 0.057073881 -0.033387089 -0.18065119 -389.08617 0 1553200 -389.08617 -389.08617 7.0805103e-06 -0.00042617337 -0.0001313259 0.0005787408 -389.08617 0 1553300 -389.08617 -389.08617 7.0109153e-06 -6.5098039e-06 4.6123726e-05 -1.8581176e-05 -389.08617 0 1553400 -389.08617 -389.08617 -2.5109022e-06 -2.262615e-06 -3.5382376e-06 -1.7318542e-06 -389.08617 0 1553500 -389.08617 -389.08617 -8.8143251e-10 -3.7303044e-09 2.0319353e-09 -9.4592836e-10 -389.08617 0 1553511 -389.08617 -389.08617 1.953201e-09 4.1465519e-09 1.6888787e-09 2.4172515e-11 -389.08617 0 Loop time of 0.627953 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 = -389.083429211 -389.086170385 -389.086170385 Force two-norm initial, final = 0.612794 8.21437e-12 Force max component initial, final = 0.572445 5.02095e-12 Final line search alpha, max atom move = 1 5.02095e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 78.85 Neigh | 0.054722 | 0.054722 | 0.054722 | 0.0 | 8.71 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 3.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05628 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 160 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 : 1553511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553511 -389.14434 -389.14434 -141.42381 134.04373 -14.911423 -543.40376 -389.14434 0 1553600 -389.14792 -389.14792 -15.072805 -1.0366038 -35.962561 -8.2192498 -389.14792 0 1553700 -389.14797 -389.14797 -0.60266212 0.64581572 -2.4735657 0.019763641 -389.14797 0 1553800 -389.14797 -389.14797 -0.21899338 0.067385425 -0.16914489 -0.55522068 -389.14797 0 1553900 -389.14797 -389.14797 -0.65130828 -0.66412849 -1.1197498 -0.17004656 -389.14797 0 1554000 -389.14797 -389.14797 -0.010108597 -0.010327284 0.00050351891 -0.020502027 -389.14797 0 1554100 -389.14797 -389.14797 -7.7950795e-06 9.8308248e-06 6.3588179e-05 -9.6804242e-05 -389.14797 0 1554200 -389.14797 -389.14797 1.8879414e-06 1.964555e-06 1.3179805e-06 2.3812886e-06 -389.14797 0 1554300 -389.14797 -389.14797 1.3497504e-09 4.8011705e-09 9.0021733e-09 -9.7540926e-09 -389.14797 0 1554386 -389.14797 -389.14797 1.9624142e-09 8.5836845e-09 -9.305768e-09 6.609326e-09 -389.14797 0 Loop time of 0.666894 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144343238 -389.147974479 -389.147974479 Force two-norm initial, final = 0.711822 1.78284e-11 Force max component initial, final = 0.658035 1.1266e-11 Final line search alpha, max atom move = 1 1.1266e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53889 | 0.53889 | 0.53889 | 0.0 | 80.81 Neigh | 0.044324 | 0.044324 | 0.044324 | 0.0 | 6.65 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 3.25 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.12 Other | | 0.06102 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554386 -389.21005 -389.21005 -206.81369 94.829938 -28.79088 -686.48013 -389.21005 0 1554400 -389.21431 -389.21431 35.916185 -32.149593 41.000465 98.897681 -389.21431 0 1554500 -389.21541 -389.21541 42.422049 54.655626 62.354849 10.255671 -389.21541 0 1554600 -389.21545 -389.21545 -0.99713618 -1.547391 -0.19238006 -1.2516375 -389.21545 0 1554700 -389.21545 -389.21545 -0.75028381 -0.3862737 -0.40977042 -1.4548073 -389.21545 0 1554800 -389.21545 -389.21545 -0.12858476 -0.29277964 0.012716643 -0.10569129 -389.21545 0 1554900 -389.21545 -389.21545 -0.013575383 -0.024535839 0.018726106 -0.034916417 -389.21545 0 1555000 -389.21545 -389.21545 -0.023880499 -0.033242822 -0.010118596 -0.028280079 -389.21545 0 1555100 -389.21545 -389.21545 3.3257915e-05 0.00047569404 -0.0015048536 0.0011289333 -389.21545 0 1555200 -389.21545 -389.21545 -2.6971723e-06 -2.5937089e-06 -2.8150368e-06 -2.6827711e-06 -389.21545 0 1555246 -389.21545 -389.21545 7.0763561e-09 -9.3710033e-09 2.2721198e-08 7.8788735e-09 -389.21545 0 Loop time of 0.649004 on 1 procs for 860 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 = -389.210054972 -389.215447628 -389.215447628 Force two-norm initial, final = 0.876968 3.27286e-11 Force max component initial, final = 0.831039 2.74957e-11 Final line search alpha, max atom move = 1 2.74957e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 82.68 Neigh | 0.030293 | 0.030293 | 0.030293 | 0.0 | 4.67 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 3.18 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06049 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 89 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 : 1555246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555246 -389.2839 -389.2839 -310.12512 11.766584 -45.014512 -897.12742 -389.2839 0 1555300 -389.29184 -389.29184 15.295202 8.4376817 41.423711 -3.9757851 -389.29184 0 1555400 -389.29224 -389.29224 -15.287646 -1.1223134 -19.228097 -25.512527 -389.29224 0 1555500 -389.29228 -389.29228 1.935452 3.7373224 1.9375419 0.1314917 -389.29228 0 1555600 -389.29228 -389.29228 0.77296541 0.90868057 5.5979383 -4.1877226 -389.29228 0 1555700 -389.29228 -389.29228 0.13275993 0.93322489 -0.34840235 -0.18654276 -389.29228 0 1555800 -389.29228 -389.29228 0.12547253 -0.059841798 0.27618906 0.16007032 -389.29228 0 1555900 -389.29228 -389.29228 -0.006867088 -0.09190622 0.068645277 0.0026596795 -389.29228 0 1556000 -389.29228 -389.29228 0.1333824 0.1683195 0.19224899 0.039578702 -389.29228 0 1556100 -389.29228 -389.29228 0.00014353425 0.00024718265 0.00043194569 -0.00024852558 -389.29228 0 1556200 -389.29228 -389.29228 -8.4787332e-06 -2.6034916e-06 -9.7649721e-06 -1.3067736e-05 -389.29228 0 1556300 -389.29228 -389.29228 7.3154656e-07 1.2909922e-06 9.2760191e-07 -2.3954441e-08 -389.29228 0 1556400 -389.29228 -389.29228 6.7451857e-10 -1.0016994e-08 -4.6966848e-10 1.2510219e-08 -389.29228 0 1556430 -389.29228 -389.29228 -1.6961186e-09 -9.4295043e-10 8.7868681e-10 -5.0240922e-09 -389.29228 0 Loop time of 0.902899 on 1 procs for 1184 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 = -389.283902892 -389.292282032 -389.292282032 Force two-norm initial, final = 1.12674 1.15891e-11 Force max component initial, final = 1.08558 6.07944e-12 Final line search alpha, max atom move = 1 6.07944e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73253 | 0.73253 | 0.73253 | 0.0 | 81.13 Neigh | 0.056089 | 0.056089 | 0.056089 | 0.0 | 6.21 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 3.30 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.13 Other | | 0.08311 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 162 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 : 1556430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556430 -389.37112 -389.37112 -383.92659 -31.630267 -39.106348 -1081.0432 -389.37112 0 1556500 -389.38186 -389.38186 51.043898 -12.503706 102.32103 63.314365 -389.38186 0 1556600 -389.3824 -389.3824 5.7073392 -8.2405337 9.4189709 15.94358 -389.3824 0 1556700 -389.38241 -389.38241 -0.76636765 1.6404416 -0.73101582 -3.2085287 -389.38241 0 1556800 -389.38241 -389.38241 -0.120849 0.21410749 -0.39849131 -0.17816317 -389.38241 0 1556900 -389.38241 -389.38241 -0.015664764 0.0063126166 -0.0041247213 -0.049182187 -389.38241 0 1556979 -389.38241 -389.38241 0.00070053199 -0.00032180225 0.0017570722 0.00066632599 -389.38241 0 Loop time of 0.421844 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371122243 -389.382411879 -389.382411879 Force two-norm initial, final = 1.35081 2.3096e-06 Force max component initial, final = 1.3073 2.12336e-06 Final line search alpha, max atom move = 1 2.12336e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33198 | 0.33198 | 0.33198 | 0.0 | 78.70 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 8.78 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 3.37 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.038 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556979 -389.47187 -389.47187 -407.58368 -48.656938 -22.518254 -1151.5758 -389.47187 0 1557000 -389.48179 -389.48179 41.188731 62.424366 90.750654 -29.608828 -389.48179 0 1557100 -389.48409 -389.48409 1.9576566 4.7984068 8.0504269 -6.975864 -389.48409 0 1557200 -389.48412 -389.48412 -5.2250304 -3.7746042 -8.2001765 -3.7003106 -389.48412 0 1557300 -389.48412 -389.48412 0.066732813 -0.75264202 0.89271077 0.06012969 -389.48412 0 1557400 -389.48412 -389.48412 0.28096606 0.28395331 0.1022987 0.45664616 -389.48412 0 1557500 -389.48412 -389.48412 0.036191696 0.04341167 0.041073055 0.024090363 -389.48412 0 1557536 -389.48412 -389.48412 0.0090593979 -0.012037203 0.031977655 0.0072377408 -389.48412 0 Loop time of 0.463528 on 1 procs for 557 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 = -389.471869774 -389.484121352 -389.484121352 Force two-norm initial, final = 1.43807 5.56159e-05 Force max component initial, final = 1.39155 3.8615e-05 Final line search alpha, max atom move = 1 3.8615e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35082 | 0.35082 | 0.35082 | 0.0 | 75.68 Neigh | 0.055445 | 0.055445 | 0.055445 | 0.0 | 11.96 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 3.53 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.14 Other | | 0.04016 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 158 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 : 1557536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557536 -389.57895 -389.57895 -411.08118 -101.30423 -15.421118 -1116.5182 -389.57895 0 1557600 -389.58993 -389.58993 -78.666991 -61.007838 -175.49364 0.5004999 -389.58993 0 1557700 -389.59019 -389.59019 -5.0537055 -9.3263982 -8.6968412 2.8621229 -389.59019 0 1557800 -389.59019 -389.59019 0.62814401 2.7222281 0.15071921 -0.98851524 -389.59019 0 1557900 -389.59019 -389.59019 0.040595818 0.011264918 0.060089178 0.050433359 -389.59019 0 1558000 -389.59019 -389.59019 0.30004143 0.36861466 0.13371399 0.39779564 -389.59019 0 1558100 -389.59019 -389.59019 -0.0021897629 -0.0019883561 -0.0022314229 -0.0023495099 -389.59019 0 1558200 -389.59019 -389.59019 -0.00019402193 -0.00021640667 -0.00022806783 -0.00013759129 -389.59019 0 1558300 -389.59019 -389.59019 1.1449848e-08 1.9584777e-08 4.1801777e-08 -2.703701e-08 -389.59019 0 1558373 -389.59019 -389.59019 -3.7916026e-08 -5.4955544e-08 -6.4596165e-09 -5.2332919e-08 -389.59019 0 Loop time of 0.615643 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578952401 -389.590194721 -389.590194721 Force two-norm initial, final = 1.40055 9.35481e-11 Force max component initial, final = 1.34818 6.63087e-11 Final line search alpha, max atom move = 1 6.63087e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50121 | 0.50121 | 0.50121 | 0.0 | 81.41 Neigh | 0.036009 | 0.036009 | 0.036009 | 0.0 | 5.85 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.13 Other | | 0.05722 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1558373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558373 -389.68095 -389.68095 -375.28474 -162.84305 12.699612 -975.7108 -389.68095 0 1558400 -389.68867 -389.68867 -20.257131 -54.155522 -22.238175 15.622305 -389.68867 0 1558500 -389.68938 -389.68938 13.978595 35.778154 13.119319 -6.9616868 -389.68938 0 1558600 -389.68939 -389.68939 0.18848462 -0.77541551 1.638436 -0.29756662 -389.68939 0 1558700 -389.6894 -389.6894 0.18029763 0.33994657 0.41484678 -0.21390045 -389.6894 0 1558800 -389.6894 -389.6894 0.0025132251 0.0019573528 0.0012315374 0.004350785 -389.6894 0 1558900 -389.6894 -389.6894 4.2732322e-06 -2.9313488e-05 4.989976e-05 -7.7665747e-06 -389.6894 0 1559000 -389.6894 -389.6894 2.5618139e-07 -7.7540692e-07 -4.9953173e-07 2.0434828e-06 -389.6894 0 1559039 -389.6894 -389.6894 -1.5861377e-06 -1.7895257e-06 -1.518515e-06 -1.4503723e-06 -389.6894 0 Loop time of 0.520524 on 1 procs for 666 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 = -389.680952051 -389.689395604 -389.689395604 Force two-norm initial, final = 1.23772 3.33551e-09 Force max component initial, final = 1.17737 2.15815e-09 Final line search alpha, max atom move = 1 2.15815e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41059 | 0.41059 | 0.41059 | 0.0 | 78.88 Neigh | 0.044178 | 0.044178 | 0.044178 | 0.0 | 8.49 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 3.42 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.04724 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 120 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 : 1559039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559039 -389.76343 -389.76343 -294.58718 -211.89676 73.963425 -745.8282 -389.76343 0 1559100 -389.76798 -389.76798 -17.202593 -3.5592669 -15.914369 -32.134143 -389.76798 0 1559200 -389.76823 -389.76823 0.25698842 0.33252364 0.6329929 -0.19455129 -389.76823 0 1559300 -389.76823 -389.76823 -0.47610451 -0.45955777 -0.64432838 -0.32442737 -389.76823 0 1559400 -389.76823 -389.76823 0.0041137747 0.070630665 -0.054672033 -0.0036173072 -389.76823 0 1559500 -389.76823 -389.76823 0.0030859584 0.0053443215 -0.0039735663 0.00788712 -389.76823 0 1559600 -389.76823 -389.76823 1.8009299e-05 -1.2016418e-05 2.4061038e-05 4.1983278e-05 -389.76823 0 1559700 -389.76823 -389.76823 3.0882266e-06 5.9287064e-06 1.9960583e-06 1.339915e-06 -389.76823 0 1559758 -389.76823 -389.76823 -1.9312101e-08 1.5470052e-07 -1.0308315e-07 -1.0955368e-07 -389.76823 0 Loop time of 0.529561 on 1 procs for 719 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 = -389.763428913 -389.768226793 -389.768226793 Force two-norm initial, final = 0.973544 2.71156e-10 Force max component initial, final = 0.899491 1.86509e-10 Final line search alpha, max atom move = 1 1.86509e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43057 | 0.43057 | 0.43057 | 0.0 | 81.31 Neigh | 0.032409 | 0.032409 | 0.032409 | 0.0 | 6.12 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 3.24 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.04861 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1559758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559758 -389.81376 -389.81376 -194.4082 -260.13423 142.78637 -465.87675 -389.81376 0 1559800 -389.81541 -389.81541 2.5909329 0.44878799 -3.2839413 10.607952 -389.81541 0 1559900 -389.8155 -389.8155 2.8099659 0.73169667 5.6783061 2.0198949 -389.8155 0 1560000 -389.81551 -389.81551 -1.2739896 -1.1221733 -3.9922183 1.292423 -389.81551 0 1560100 -389.81551 -389.81551 -0.56458023 -1.8884816 -0.57826904 0.77300991 -389.81551 0 1560200 -389.81551 -389.81551 0.35021375 0.68970913 0.65164926 -0.29071714 -389.81551 0 1560300 -389.81551 -389.81551 0.010271386 0.05010724 -0.012790066 -0.0065030163 -389.81551 0 1560400 -389.81551 -389.81551 0.016777254 0.0044440586 -0.0052039502 0.051091653 -389.81551 0 1560419 -389.81551 -389.81551 -0.0089057343 -0.071531238 -0.0029242834 0.047738319 -389.81551 0 Loop time of 0.508427 on 1 procs for 661 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 = -389.813764079 -389.815506675 -389.815506675 Force two-norm initial, final = 0.683648 0.000111407 Force max component initial, final = 0.561649 8.62264e-05 Final line search alpha, max atom move = 1 8.62264e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41255 | 0.41255 | 0.41255 | 0.0 | 81.14 Neigh | 0.031322 | 0.031322 | 0.031322 | 0.0 | 6.16 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 3.21 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.13 Other | | 0.04746 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 82 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 : 1560419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560419 -389.82635 -389.82635 -91.023278 -301.13675 197.6904 -169.62348 -389.82635 0 1560500 -389.82656 -389.82656 1.4818526 -0.32229696 4.3884882 0.37936661 -389.82656 0 1560600 -389.82657 -389.82657 0.10663598 -0.16271605 0.71350937 -0.23088539 -389.82657 0 1560700 -389.82657 -389.82657 -0.015574437 -0.059070993 0.024739767 -0.012392086 -389.82657 0 1560800 -389.82657 -389.82657 -0.0061036126 0.0019743794 -0.097976289 0.077691072 -389.82657 0 1560900 -389.82657 -389.82657 -9.8117249e-05 -0.00031338658 -0.00035836636 0.00037740119 -389.82657 0 1560917 -389.82657 -389.82657 -0.00084544972 -0.00078784654 -0.00088800347 -0.00086049915 -389.82657 0 Loop time of 0.36877 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.826354921 -389.82656575 -389.82656575 Force two-norm initial, final = 0.481741 1.79833e-06 Force max component initial, final = 0.36296 1.07002e-06 Final line search alpha, max atom move = 1 1.07002e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30646 | 0.30646 | 0.30646 | 0.0 | 83.10 Neigh | 0.015166 | 0.015166 | 0.015166 | 0.0 | 4.11 Comm | 0.011631 | 0.011631 | 0.011631 | 0.0 | 3.15 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.13 Other | | 0.03497 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1560917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560917 -389.80423 -389.80423 14.239973 -311.29746 232.48195 121.53543 -389.80423 0 1561000 -389.80451 -389.80451 -5.4332319 -5.8419441 -4.7871498 -5.6706019 -389.80451 0 1561100 -389.80451 -389.80451 0.85275607 -0.32402847 2.4745787 0.40771803 -389.80451 0 1561138 -389.80451 -389.80451 -0.034687058 -0.03117073 -0.021132423 -0.05175802 -389.80451 0 Loop time of 0.167586 on 1 procs for 221 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.80422809 -389.804514499 -389.804514499 Force two-norm initial, final = 0.494901 0.000114369 Force max component initial, final = 0.375169 6.23747e-05 Final line search alpha, max atom move = 1 6.23747e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13958 | 0.13958 | 0.13958 | 0.0 | 83.29 Neigh | 0.0070877 | 0.0070877 | 0.0070877 | 0.0 | 4.23 Comm | 0.0052028 | 0.0052028 | 0.0052028 | 0.0 | 3.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.12 Other | | 0.01548 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561138 -389.84876 -389.84876 -158.02532 -32.492206 -23.3204 -418.26336 -389.84876 0 1561200 -389.85014 -389.85014 -4.7192597 -7.8150645 -2.5630114 -3.7797034 -389.85014 0 1561300 -389.85016 -389.85016 0.12249874 0.2293625 0.21122638 -0.073092669 -389.85016 0 1561400 -389.85016 -389.85016 0.043771809 -0.17012653 0.050458796 0.25098316 -389.85016 0 1561500 -389.85016 -389.85016 -0.0013323021 -0.00029082704 -0.0019632735 -0.0017428057 -389.85016 0 1561600 -389.85016 -389.85016 1.572469e-06 4.0418222e-06 1.0035504e-06 -3.2796568e-07 -389.85016 0 1561700 -389.85016 -389.85016 6.093018e-07 1.4250279e-07 1.3061352e-06 3.7926747e-07 -389.85016 0 1561781 -389.85016 -389.85016 -1.3568309e-09 -1.9671184e-09 -1.1234005e-09 -9.7997384e-10 -389.85016 0 Loop time of 0.501021 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.848755602 -389.85016144 -389.85016144 Force two-norm initial, final = 0.525963 5.08063e-12 Force max component initial, final = 0.504094 2.37031e-12 Final line search alpha, max atom move = 1 2.37031e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41282 | 0.41282 | 0.41282 | 0.0 | 82.40 Neigh | 0.024671 | 0.024671 | 0.024671 | 0.0 | 4.92 Comm | 0.015852 | 0.015852 | 0.015852 | 0.0 | 3.16 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.04694 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561781 -389.81039 -389.81039 100.51643 -298.05713 283.97855 315.62789 -389.81039 0 1561800 -389.81124 -389.81124 10.10852 43.393241 -44.603164 31.535485 -389.81124 0 1561900 -389.81136 -389.81136 -0.24771668 0.47218104 -0.88135395 -0.33397713 -389.81136 0 1562000 -389.81136 -389.81136 -0.33231133 -0.53747319 0.81748991 -1.2769507 -389.81136 0 1562100 -389.81136 -389.81136 -0.19774558 0.19925024 0.072322831 -0.86480981 -389.81136 0 1562200 -389.81136 -389.81136 -0.090861345 -0.12964994 -0.40801472 0.26508062 -389.81136 0 1562300 -389.81136 -389.81136 0.0021659453 0.0052788279 0.00040147016 0.00081753786 -389.81136 0 1562400 -389.81136 -389.81136 -0.0041941324 -0.0064949404 -0.0022847117 -0.003802745 -389.81136 0 1562500 -389.81136 -389.81136 0.0035327758 0.0036463627 0.0037021958 0.0032497689 -389.81136 0 1562600 -389.81136 -389.81136 4.0601859e-08 1.396177e-07 4.3903696e-08 -6.1715822e-08 -389.81136 0 1562700 -389.81136 -389.81136 -5.7172243e-09 -1.0784607e-09 -1.2099197e-09 -1.4863293e-08 -389.81136 0 1562800 -389.81136 -389.81136 -1.9792315e-09 -1.7253301e-09 -7.2956198e-09 3.0832554e-09 -389.81136 0 1562817 -389.81136 -389.81136 -3.7928823e-09 -7.0612748e-09 -4.7413128e-09 4.239406e-10 -389.81136 0 Loop time of 0.758318 on 1 procs for 1036 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 = -389.810385952 -389.811361959 -389.811361959 Force two-norm initial, final = 0.637028 1.3274e-11 Force max component initial, final = 0.380327 8.5117e-12 Final line search alpha, max atom move = 1 8.5117e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64388 | 0.64388 | 0.64388 | 0.0 | 84.91 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 2.30 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 3.13 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.13 Other | | 0.07209 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1562817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562817 -389.75562 -389.75562 187.69075 -224.67208 278.12771 509.61662 -389.75562 0 1562900 -389.75768 -389.75768 -21.17805 -35.74225 -10.272275 -17.519626 -389.75768 0 1563000 -389.75773 -389.75773 -2.1815768 -2.3298463 -2.4589341 -1.7559499 -389.75773 0 1563100 -389.75773 -389.75773 0.79990956 -0.15250675 1.8872147 0.66502071 -389.75773 0 1563200 -389.75773 -389.75773 -0.033691678 0.32348206 0.27512166 -0.69967875 -389.75773 0 1563300 -389.75773 -389.75773 -0.12338504 -0.68670693 -0.1765685 0.49312032 -389.75773 0 1563400 -389.75773 -389.75773 0.096490649 0.1501778 0.14208391 -0.0027897638 -389.75773 0 1563500 -389.75773 -389.75773 0.012402862 0.055973313 0.0090244935 -0.027789221 -389.75773 0 1563600 -389.75773 -389.75773 -0.00035131588 -0.0011894985 -0.00057671126 0.00071226209 -389.75773 0 1563700 -389.75773 -389.75773 0.00053543292 0.00024654277 0.00086040177 0.00049935424 -389.75773 0 1563800 -389.75773 -389.75773 1.1080834e-07 3.6936042e-06 -2.4891367e-06 -8.720425e-07 -389.75773 0 1563900 -389.75773 -389.75773 -9.6233528e-07 -3.5876627e-06 -2.9661252e-06 3.6667821e-06 -389.75773 0 1563967 -389.75773 -389.75773 -4.6702695e-09 -9.026805e-09 -3.6894159e-09 -1.2945877e-09 -389.75773 0 Loop time of 0.87419 on 1 procs for 1150 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 = -389.755620955 -389.757726694 -389.757726694 Force two-norm initial, final = 0.771298 2.11779e-11 Force max component initial, final = 0.614155 1.08828e-11 Final line search alpha, max atom move = 1 1.08828e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72588 | 0.72588 | 0.72588 | 0.0 | 83.03 Neigh | 0.037835 | 0.037835 | 0.037835 | 0.0 | 4.33 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 3.16 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.13 Other | | 0.08153 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1563967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563967 -389.69835 -389.69835 245.77652 -121.01269 256.7477 601.59453 -389.69835 0 1564000 -389.70089 -389.70089 -12.963951 -22.712285 -8.5137845 -7.6657843 -389.70089 0 1564100 -389.70108 -389.70108 -14.453539 7.2037233 -22.917305 -27.647036 -389.70108 0 1564200 -389.70109 -389.70109 -0.30537431 1.3320404 -2.4480025 0.19983908 -389.70109 0 1564300 -389.70109 -389.70109 -0.038111179 -0.022177952 -0.085661875 -0.0064937104 -389.70109 0 1564400 -389.70109 -389.70109 -0.0042458558 0.0036480748 -0.0017252017 -0.01466044 -389.70109 0 1564500 -389.70109 -389.70109 -0.00028190966 -1.6664555e-05 -0.00072324566 -0.00010581878 -389.70109 0 1564600 -389.70109 -389.70109 -3.9028512e-05 -7.2771658e-05 -1.2447433e-05 -3.1866445e-05 -389.70109 0 1564700 -389.70109 -389.70109 -1.3287984e-07 8.6853376e-07 8.6202267e-07 -2.1291959e-06 -389.70109 0 1564766 -389.70109 -389.70109 6.4857457e-09 1.1668894e-08 2.8705801e-08 -2.0917458e-08 -389.70109 0 Loop time of 0.627176 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 = -389.698346618 -389.701093411 -389.701093411 Force two-norm initial, final = 0.826759 4.63452e-11 Force max component initial, final = 0.725166 3.46099e-11 Final line search alpha, max atom move = 1 3.46099e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51337 | 0.51337 | 0.51337 | 0.0 | 81.85 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 5.40 Comm | 0.020266 | 0.020266 | 0.020266 | 0.0 | 3.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.13 Other | | 0.05869 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1564766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564766 -389.64815 -389.64815 275.02476 -2.9052558 225.64126 602.33827 -389.64815 0 1564800 -389.65062 -389.65062 18.113224 -48.51835 50.6622 52.195822 -389.65062 0 1564900 -389.65084 -389.65084 -18.599931 -27.73955 -7.6901314 -20.370113 -389.65084 0 1565000 -389.65085 -389.65085 -0.8134133 -4.9284684 -7.056579 9.5448076 -389.65085 0 1565100 -389.65086 -389.65086 0.69944982 2.4381536 1.2539386 -1.5937427 -389.65086 0 1565200 -389.65086 -389.65086 -0.017898521 0.03319336 -0.013791955 -0.073096967 -389.65086 0 1565300 -389.65086 -389.65086 -0.018288797 0.020258667 0.078376442 -0.1535015 -389.65086 0 1565400 -389.65086 -389.65086 -0.0023476987 -0.013121965 0.0056288937 0.00044997532 -389.65086 0 1565500 -389.65086 -389.65086 0.018147766 0.016277701 0.020270194 0.017895405 -389.65086 0 1565600 -389.65086 -389.65086 1.3860532e-05 1.3009117e-05 1.3312684e-05 1.5259797e-05 -389.65086 0 1565615 -389.65086 -389.65086 -1.290107e-05 -2.074459e-05 -5.1567839e-06 -1.2801837e-05 -389.65086 0 Loop time of 0.660931 on 1 procs for 849 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 = -389.648148414 -389.650858429 -389.650858429 Force two-norm initial, final = 0.800119 3.22452e-08 Force max component initial, final = 0.726285 2.50221e-08 Final line search alpha, max atom move = 1 2.50221e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53829 | 0.53829 | 0.53829 | 0.0 | 81.44 Neigh | 0.038876 | 0.038876 | 0.038876 | 0.0 | 5.88 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.23 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.13 Other | | 0.06142 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 104 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 : 1565615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565615 -389.61124 -389.61124 275.31688 93.918216 184.81482 547.21761 -389.61124 0 1565700 -389.61341 -389.61341 15.329088 25.150071 22.014542 -1.1773507 -389.61341 0 1565800 -389.61344 -389.61344 0.28766592 0.07738704 0.55655819 0.22905253 -389.61344 0 1565900 -389.61344 -389.61344 0.36007947 0.49655839 -0.078222084 0.6619021 -389.61344 0 1566000 -389.61344 -389.61344 -0.70563752 -0.77111955 -0.13499641 -1.2107966 -389.61344 0 1566100 -389.61344 -389.61344 0.0043082149 0.0036412132 0.0013716207 0.0079118107 -389.61344 0 1566165 -389.61344 -389.61344 -0.0011002712 -0.0023195845 0.0012034596 -0.0021846887 -389.61344 0 Loop time of 0.414838 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 = -389.611241584 -389.613438853 -389.613438853 Force two-norm initial, final = 0.726403 6.15907e-06 Force max component initial, final = 0.660053 2.79868e-06 Final line search alpha, max atom move = 1 2.79868e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33496 | 0.33496 | 0.33496 | 0.0 | 80.74 Neigh | 0.028836 | 0.028836 | 0.028836 | 0.0 | 6.95 Comm | 0.013152 | 0.013152 | 0.013152 | 0.0 | 3.17 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.03729 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1566165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566165 -389.58947 -389.58947 226.59677 105.13509 131.8381 442.81712 -389.58947 0 1566200 -389.5907 -389.5907 -6.4615521 -14.999895 -8.7283398 4.3435786 -389.5907 0 1566300 -389.59083 -389.59083 0.39583396 0.46681658 0.43493689 0.28574841 -389.59083 0 1566400 -389.59083 -389.59083 -0.27241157 -0.70236034 0.054641311 -0.16951569 -389.59083 0 1566500 -389.59083 -389.59083 -0.087978185 -0.16096624 0.045734829 -0.14870314 -389.59083 0 1566600 -389.59083 -389.59083 0.011426528 0.0093687121 0.010408084 0.014502787 -389.59083 0 1566700 -389.59083 -389.59083 -0.0004662955 -0.00016371838 -0.00061641864 -0.00061874948 -389.59083 0 1566715 -389.59083 -389.59083 -0.00054395188 -0.0011853024 -0.0013048339 0.00085828063 -389.59083 0 Loop time of 0.408117 on 1 procs for 550 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 = -389.589468124 -389.590833291 -389.590833291 Force two-norm initial, final = 0.58615 2.37185e-06 Force max component initial, final = 0.534315 1.57493e-06 Final line search alpha, max atom move = 1 1.57493e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33298 | 0.33298 | 0.33298 | 0.0 | 81.59 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 6.06 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 3.20 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.03675 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1566715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566715 -389.57914 -389.57914 144.62587 43.888233 76.792379 313.19701 -389.57914 0 1566800 -389.57973 -389.57973 4.0235395 12.239026 -5.2955517 5.1271438 -389.57973 0 1566900 -389.57973 -389.57973 1.2727177 3.2518981 1.4978204 -0.93156533 -389.57973 0 1567000 -389.57973 -389.57973 0.25292025 -0.43363821 1.1851965 0.0072024314 -389.57973 0 1567100 -389.57973 -389.57973 0.011619777 -0.0091625942 0.00092308905 0.043098835 -389.57973 0 1567200 -389.57973 -389.57973 -0.0015778854 -0.0031311925 -0.0043628889 0.0027604252 -389.57973 0 1567300 -389.57973 -389.57973 -0.001942483 -0.0018820853 -0.0011377224 -0.0028076412 -389.57973 0 1567400 -389.57973 -389.57973 1.3509076e-05 6.8458439e-06 4.6968774e-05 -1.328739e-05 -389.57973 0 1567500 -389.57973 -389.57973 -2.4865564e-08 1.0636715e-07 1.1904017e-07 -3.0000401e-07 -389.57973 0 1567600 -389.57973 -389.57973 1.6862165e-08 -9.2873832e-08 -6.4803787e-08 2.0826412e-07 -389.57973 0 1567700 -389.57973 -389.57973 7.7999358e-10 -1.975932e-10 1.1907754e-09 1.3467985e-09 -389.57973 0 1567786 -389.57973 -389.57973 -1.8123619e-10 2.1181373e-09 -1.0557004e-09 -1.6061455e-09 -389.57973 0 Loop time of 0.790859 on 1 procs for 1071 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579135931 -389.579731108 -389.579731108 Force two-norm initial, final = 0.400493 3.66501e-12 Force max component initial, final = 0.378023 2.55698e-12 Final line search alpha, max atom move = 1 2.55698e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67635 | 0.67635 | 0.67635 | 0.0 | 85.52 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.80 Comm | 0.023658 | 0.023658 | 0.023658 | 0.0 | 2.99 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.12 Other | | 0.07548 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1567786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567786 -389.57451 -389.57451 82.032556 12.707323 35.465238 197.92511 -389.57451 0 1567800 -389.57462 -389.57462 -5.6400944 0.72343845 -0.099703183 -17.544018 -389.57462 0 1567900 -389.57469 -389.57469 2.6934876 9.7229858 1.5383816 -3.1809045 -389.57469 0 1568000 -389.57469 -389.57469 -0.04061123 -0.036406105 0.01473031 -0.10015789 -389.57469 0 1568100 -389.57469 -389.57469 -0.043169484 -0.054054289 -0.05078206 -0.024672105 -389.57469 0 1568200 -389.57469 -389.57469 -0.0030196268 0.0083097873 -0.034202039 0.016833371 -389.57469 0 1568300 -389.57469 -389.57469 -3.8769385e-06 0.00023769255 5.6006223e-05 -0.00030532958 -389.57469 0 1568400 -389.57469 -389.57469 1.7990368e-05 1.5013118e-05 1.9120679e-05 1.9837308e-05 -389.57469 0 1568480 -389.57469 -389.57469 2.1327476e-06 3.6933864e-06 5.3875548e-06 -2.6826984e-06 -389.57469 0 Loop time of 0.506388 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574511448 -389.574688218 -389.574688218 Force two-norm initial, final = 0.245492 8.5869e-09 Force max component initial, final = 0.238937 6.5047e-09 Final line search alpha, max atom move = 1 6.5047e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42081 | 0.42081 | 0.42081 | 0.0 | 83.10 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 4.53 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.04611 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568480 -389.57329 -389.57329 43.600459 23.996872 3.9345801 102.86992 -389.57329 0 1568500 -389.57331 -389.57331 16.657297 24.874924 15.498165 9.5988006 -389.57331 0 1568600 -389.57332 -389.57332 0.030661821 -0.5480687 0.22091676 0.4191374 -389.57332 0 1568700 -389.57332 -389.57332 -1.0227587 -0.31348556 -1.6017347 -1.1530558 -389.57332 0 1568800 -389.57332 -389.57332 0.29855253 0.0053598148 0.71432864 0.17596914 -389.57332 0 1568900 -389.57332 -389.57332 0.0081977065 -0.012486398 0.050121535 -0.013042017 -389.57332 0 1569000 -389.57332 -389.57332 0.00067320578 0.00071210992 -0.00064500713 0.0019525146 -389.57332 0 1569100 -389.57332 -389.57332 8.7521374e-05 6.4177803e-05 0.00011174139 8.6644928e-05 -389.57332 0 1569200 -389.57332 -389.57332 4.4485001e-09 3.5622309e-07 -3.0516754e-07 -3.7710052e-08 -389.57332 0 1569225 -389.57332 -389.57332 9.931364e-07 1.6330847e-06 -8.526113e-07 2.1989358e-06 -389.57332 0 Loop time of 0.558054 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573285875 -389.57332352 -389.57332352 Force two-norm initial, final = 0.128882 3.47848e-09 Force max component initial, final = 0.124199 2.65486e-09 Final line search alpha, max atom move = 1 2.65486e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47659 | 0.47659 | 0.47659 | 0.0 | 85.40 Neigh | 0.010525 | 0.010525 | 0.010525 | 0.0 | 1.89 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 3.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.13 Other | | 0.05318 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1569225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569225 -389.57827 -389.57827 -3.5816275 5.9443642 -32.065586 15.37634 -389.57827 0 1569300 -389.57839 -389.57839 0.087011582 0.47790674 -0.0046396721 -0.21223232 -389.57839 0 1569400 -389.57839 -389.57839 0.0022595916 -0.013411309 0.015877775 0.0043123089 -389.57839 0 1569435 -389.57839 -389.57839 -0.0016735783 0.0029442658 -0.0092099903 0.0012449894 -389.57839 0 Loop time of 0.151142 on 1 procs for 210 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 = -389.578272879 -389.578392299 -389.578392299 Force two-norm initial, final = 0.0690034 1.19492e-05 Force max component initial, final = 0.0387163 1.11202e-05 Final line search alpha, max atom move = 1 1.11202e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12715 | 0.12715 | 0.12715 | 0.0 | 84.13 Neigh | 0.0054245 | 0.0054245 | 0.0054245 | 0.0 | 3.59 Comm | 0.0046487 | 0.0046487 | 0.0046487 | 0.0 | 3.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.11 Other | | 0.01371 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1569435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569435 -389.59396 -389.59396 -58.96234 -39.784435 -75.461636 -61.64095 -389.59396 0 1569500 -389.59438 -389.59438 0.96739728 2.1619986 4.5618967 -3.8217035 -389.59438 0 1569600 -389.59439 -389.59439 -0.03718147 -0.052140119 -0.030830333 -0.028573958 -389.59439 0 1569700 -389.59439 -389.59439 0.0029322701 0.01270853 0.0025098386 -0.006421558 -389.59439 0 1569766 -389.59439 -389.59439 0.0039993856 -0.00041925839 0.0026336753 0.0097837399 -389.59439 0 Loop time of 0.248931 on 1 procs for 331 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593958477 -389.594386174 -389.594386174 Force two-norm initial, final = 0.15745 1.23139e-05 Force max component initial, final = 0.0911115 1.18121e-05 Final line search alpha, max atom move = 1 1.18121e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20876 | 0.20876 | 0.20876 | 0.0 | 83.86 Neigh | 0.0086181 | 0.0086181 | 0.0086181 | 0.0 | 3.46 Comm | 0.0077221 | 0.0077221 | 0.0077221 | 0.0 | 3.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.12 Other | | 0.02347 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1569766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569766 -389.62209 -389.62209 -77.882938 -25.053314 -112.35741 -96.238088 -389.62209 0 1569800 -389.62282 -389.62282 13.878256 63.096352 2.3933635 -23.854947 -389.62282 0 1569900 -389.62284 -389.62284 -0.048618675 -0.53364642 0.35117219 0.036618215 -389.62284 0 1570000 -389.62284 -389.62284 -0.63326389 0.57306549 -1.8758267 -0.59703051 -389.62284 0 1570100 -389.62284 -389.62284 0.1081107 -0.007049622 0.26609935 0.06528236 -389.62284 0 1570200 -389.62284 -389.62284 -0.015098298 -0.016734074 -0.019208206 -0.0093526129 -389.62284 0 1570300 -389.62284 -389.62284 -7.0303724e-05 0.00013154319 -5.6938804e-05 -0.00028551555 -389.62284 0 1570400 -389.62284 -389.62284 -1.6769111e-06 -5.7139497e-07 2.6513329e-06 -7.1106711e-06 -389.62284 0 1570500 -389.62284 -389.62284 -5.6515662e-08 8.1974271e-07 -1.137726e-06 1.4843629e-07 -389.62284 0 1570579 -389.62284 -389.62284 1.5287896e-09 6.5991006e-10 1.6947399e-09 2.2317188e-09 -389.62284 0 Loop time of 0.632487 on 1 procs for 813 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 = -389.62208596 -389.622839596 -389.622839596 Force two-norm initial, final = 0.217884 8.72011e-12 Force max component initial, final = 0.135645 2.6941e-12 Final line search alpha, max atom move = 1 2.6941e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53561 | 0.53561 | 0.53561 | 0.0 | 84.68 Neigh | 0.014515 | 0.014515 | 0.014515 | 0.0 | 2.29 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 3.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.15 Other | | 0.06189 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570579 -389.65952 -389.65952 -53.957955 65.500777 -135.98602 -91.388623 -389.65952 0 1570600 -389.66034 -389.66034 1.9018684 18.68063 -34.340212 21.365187 -389.66034 0 1570700 -389.6604 -389.6604 1.6043381 0.71440916 0.55771827 3.5408868 -389.6604 0 1570800 -389.6604 -389.6604 1.7706076 2.0593296 1.4922676 1.7602257 -389.6604 0 1570900 -389.6604 -389.6604 0.57965056 0.063529691 -0.27118655 1.9466085 -389.6604 0 1571000 -389.6604 -389.6604 -0.58546142 -0.89242971 -1.0898518 0.22589722 -389.6604 0 1571100 -389.6604 -389.6604 -0.082808288 -0.12551041 -0.05149535 -0.071419104 -389.6604 0 1571183 -389.6604 -389.6604 0.010026721 -0.0098060885 0.018153862 0.02173239 -389.6604 0 Loop time of 0.437215 on 1 procs for 604 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 = -389.659516435 -389.660402064 -389.660402064 Force two-norm initial, final = 0.250503 3.64452e-05 Force max component initial, final = 0.164148 2.62322e-05 Final line search alpha, max atom move = 1 2.62322e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3698 | 0.3698 | 0.3698 | 0.0 | 84.58 Neigh | 0.012773 | 0.012773 | 0.012773 | 0.0 | 2.92 Comm | 0.013483 | 0.013483 | 0.013483 | 0.0 | 3.08 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.04054 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1571183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571183 -389.69992 -389.69992 -28.291919 157.93005 -152.78623 -90.019574 -389.69992 0 1571200 -389.70074 -389.70074 0.035038697 31.151842 6.3127965 -37.359523 -389.70074 0 1571300 -389.70079 -389.70079 -0.72808663 1.0217635 -2.7869707 -0.41905273 -389.70079 0 1571400 -389.70079 -389.70079 0.32408651 0.65892543 0.12736092 0.18597318 -389.70079 0 1571500 -389.70079 -389.70079 -0.056973794 -0.023987745 0.0071536207 -0.15408726 -389.70079 0 1571600 -389.70079 -389.70079 0.0016534785 0.0016349635 0.0017859177 0.0015395544 -389.70079 0 1571700 -389.70079 -389.70079 2.5402129e-05 4.3800769e-05 1.4204721e-05 1.8200897e-05 -389.70079 0 1571800 -389.70079 -389.70079 3.9355268e-08 -1.1402674e-07 2.2723748e-09 2.2982017e-07 -389.70079 0 1571845 -389.70079 -389.70079 -2.1284558e-08 2.9635101e-08 -3.5695273e-08 -5.7793502e-08 -389.70079 0 Loop time of 0.465872 on 1 procs for 662 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6999244 -389.700787711 -389.700787711 Force two-norm initial, final = 0.313982 9.04439e-11 Force max component initial, final = 0.190616 6.97547e-11 Final line search alpha, max atom move = 1 6.97547e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39657 | 0.39657 | 0.39657 | 0.0 | 85.12 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 2.57 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 2.99 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.04271 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1571845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571845 -389.73622 -389.73622 -25.194219 206.02586 -168.24593 -113.36259 -389.73622 0 1571900 -389.73693 -389.73693 9.4188161 23.474917 -14.946509 19.72804 -389.73693 0 1572000 -389.73694 -389.73694 -0.090705158 -0.2200968 -0.031572221 -0.020446451 -389.73694 0 1572100 -389.73694 -389.73694 -0.19389048 -0.14067849 -0.56536704 0.12437409 -389.73694 0 1572200 -389.73694 -389.73694 0.09203385 0.041872932 0.022351067 0.21187755 -389.73694 0 1572300 -389.73694 -389.73694 0.073860005 0.028104589 0.076297416 0.11717801 -389.73694 0 1572301 -389.73694 -389.73694 -0.033442771 0.021184518 -0.036181164 -0.085331666 -389.73694 0 Loop time of 0.339869 on 1 procs for 456 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 = -389.736220334 -389.736943654 -389.736943654 Force two-norm initial, final = 0.36627 0.000175648 Force max component initial, final = 0.248646 0.000102986 Final line search alpha, max atom move = 1 0.000102986 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27953 | 0.27953 | 0.27953 | 0.0 | 82.25 Neigh | 0.018434 | 0.018434 | 0.018434 | 0.0 | 5.42 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 3.15 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.12 Other | | 0.03072 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1572301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572301 -389.76131 -389.76131 -36.571478 211.78171 -181.44347 -140.05267 -389.76131 0 1572400 -389.76176 -389.76176 -9.5449377 -6.6666818 -11.741316 -10.226815 -389.76176 0 1572500 -389.76176 -389.76176 0.24112865 0.2255712 0.68531107 -0.18749632 -389.76176 0 1572600 -389.76176 -389.76176 0.076474641 0.077078995 -0.014671975 0.1670169 -389.76176 0 1572700 -389.76176 -389.76176 0.0053268754 0.024606386 0.026109366 -0.034735125 -389.76176 0 1572800 -389.76176 -389.76176 0.00016801846 0.00026708848 9.194937e-05 0.00014501754 -389.76176 0 1572900 -389.76176 -389.76176 6.3550801e-08 -6.5301686e-07 9.817402e-07 -1.3807094e-07 -389.76176 0 1572991 -389.76176 -389.76176 1.1437732e-09 1.9528831e-09 1.2231416e-09 2.5529487e-10 -389.76176 0 Loop time of 0.506132 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 = -389.761314743 -389.761764317 -389.761764317 Force two-norm initial, final = 0.384537 4.15529e-12 Force max component initial, final = 0.255572 2.3561e-12 Final line search alpha, max atom move = 1 2.3561e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42782 | 0.42782 | 0.42782 | 0.0 | 84.53 Neigh | 0.01575 | 0.01575 | 0.01575 | 0.0 | 3.11 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 3.02 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04657 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1572991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572991 -389.76802 -389.76802 -39.291882 192.00419 -186.61316 -123.26668 -389.76802 0 1573000 -389.7681 -389.7681 17.462678 -11.561037 38.456079 25.492991 -389.7681 0 1573100 -389.76815 -389.76815 0.83395233 1.188374 1.1991701 0.11431293 -389.76815 0 1573200 -389.76815 -389.76815 -0.047046729 -0.088252573 -0.047847037 -0.0050405777 -389.76815 0 1573300 -389.76815 -389.76815 -0.013446847 -0.018317598 0.00097366375 -0.022996606 -389.76815 0 1573400 -389.76815 -389.76815 -0.00079900875 5.4670839e-05 7.1016186e-05 -0.0025227133 -389.76815 0 1573500 -389.76815 -389.76815 1.7678441e-06 1.868531e-06 1.8264184e-06 1.608583e-06 -389.76815 0 1573545 -389.76815 -389.76815 4.0600175e-08 5.6297811e-08 -8.7921857e-08 1.5342457e-07 -389.76815 0 Loop time of 0.415876 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 = -389.768023589 -389.768148506 -389.768148506 Force two-norm initial, final = 0.356493 2.26678e-10 Force max component initial, final = 0.231685 1.85136e-10 Final line search alpha, max atom move = 1 1.85136e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35296 | 0.35296 | 0.35296 | 0.0 | 84.87 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 2.73 Comm | 0.012487 | 0.012487 | 0.012487 | 0.0 | 3.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.03843 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1573545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573545 -389.74962 -389.74962 -12.667521 160.03952 -175.88303 -22.15906 -389.74962 0 1573600 -389.7498 -389.7498 0.32403937 -0.97343357 1.3259604 0.61959129 -389.7498 0 1573700 -389.7498 -389.7498 0.050010057 0.016086492 0.076720916 0.057222764 -389.7498 0 1573800 -389.7498 -389.7498 0.0015065133 -0.0084612052 0.010526882 0.0024538629 -389.7498 0 1573900 -389.7498 -389.7498 0.010038532 0.010918128 0.010250207 0.0089472619 -389.7498 0 1574000 -389.7498 -389.7498 2.2296587e-06 -1.6728327e-06 -1.4481323e-06 9.8099412e-06 -389.7498 0 1574100 -389.7498 -389.7498 4.4271264e-07 1.6722058e-07 5.8882657e-07 5.7209077e-07 -389.7498 0 1574175 -389.7498 -389.7498 -1.9280437e-08 -1.087858e-08 -2.9060322e-08 -1.7902409e-08 -389.7498 0 Loop time of 0.450414 on 1 procs for 630 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 = -389.749619788 -389.749800276 -389.749800276 Force two-norm initial, final = 0.29443 4.82357e-11 Force max component initial, final = 0.212217 3.50678e-11 Final line search alpha, max atom move = 1 3.50678e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39143 | 0.39143 | 0.39143 | 0.0 | 86.90 Neigh | 0.0026433 | 0.0026433 | 0.0026433 | 0.0 | 0.59 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04243 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1574175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574175 -389.70218 -389.70218 51.194941 124.3712 -143.6162 172.82983 -389.70218 0 1574200 -389.70344 -389.70344 -3.1006253 -3.6183017 -0.45835474 -5.2252196 -389.70344 0 1574300 -389.70349 -389.70349 3.9577391 0.81437416 6.6505965 4.4082465 -389.70349 0 1574400 -389.70349 -389.70349 -0.44555375 -1.6085508 0.74281714 -0.47092755 -389.70349 0 1574500 -389.70349 -389.70349 0.051802037 -1.0104004 0.42648898 0.73931757 -389.70349 0 1574600 -389.70349 -389.70349 -0.0048269496 0.070530483 -0.044788477 -0.040222855 -389.70349 0 1574700 -389.70349 -389.70349 -0.0019094356 0.0097423306 -0.013602074 -0.0018685629 -389.70349 0 1574800 -389.70349 -389.70349 -0.00071061635 -0.00117682 -0.00093179088 -2.3238189e-05 -389.70349 0 1574900 -389.70349 -389.70349 -8.3468798e-06 2.3483091e-05 3.0178062e-05 -7.8701792e-05 -389.70349 0 1575000 -389.70349 -389.70349 2.5301531e-09 8.4425234e-09 -1.2109325e-08 1.1257261e-08 -389.70349 0 1575017 -389.70349 -389.70349 6.2630334e-09 2.263576e-09 -2.1009202e-09 1.8626445e-08 -389.70349 0 Loop time of 0.609487 on 1 procs for 842 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 = -389.702180086 -389.70349001 -389.70349001 Force two-norm initial, final = 0.347909 2.48873e-11 Force max component initial, final = 0.208533 2.2474e-11 Final line search alpha, max atom move = 1 2.2474e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51713 | 0.51713 | 0.51713 | 0.0 | 84.85 Neigh | 0.016093 | 0.016093 | 0.016093 | 0.0 | 2.64 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 3.05 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.05673 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1575017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575017 -389.62781 -389.62781 147.44466 96.289308 -92.340024 438.38469 -389.62781 0 1575100 -389.63159 -389.63159 0.16450149 10.223116 -19.797613 10.068001 -389.63159 0 1575200 -389.63163 -389.63163 0.076449812 -0.58387978 2.2164008 -1.4031716 -389.63163 0 1575300 -389.63163 -389.63163 2.2282391 1.9261881 2.07678 2.6817493 -389.63163 0 1575400 -389.63163 -389.63163 -0.14320804 -0.28514947 -0.082262468 -0.062212182 -389.63163 0 1575500 -389.63163 -389.63163 0.065216539 0.090278864 0.029480541 0.075890211 -389.63163 0 1575600 -389.63163 -389.63163 0.00015159418 0.00063842985 -0.00013065652 -5.2990776e-05 -389.63163 0 1575642 -389.63163 -389.63163 0.00032223939 0.00042265451 0.00027439876 0.00026966489 -389.63163 0 Loop time of 0.536111 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.627811387 -389.63163124 -389.63163124 Force two-norm initial, final = 0.61052 6.91174e-07 Force max component initial, final = 0.529009 5.10167e-07 Final line search alpha, max atom move = 1 5.10167e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42902 | 0.42902 | 0.42902 | 0.0 | 80.02 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 7.25 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 3.25 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.04998 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1575642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575642 -389.5357 -389.5357 254.28825 80.955508 -37.386211 719.29546 -389.5357 0 1575700 -389.54266 -389.54266 -38.213774 -62.121146 -28.240085 -24.280091 -389.54266 0 1575800 -389.54284 -389.54284 1.9165115 8.2957745 -4.1722495 1.6260094 -389.54284 0 1575900 -389.54284 -389.54284 1.1672999 -0.042384034 -0.86489178 4.4091754 -389.54284 0 1576000 -389.54284 -389.54284 0.056250262 -0.28411097 0.84650719 -0.39364543 -389.54284 0 1576100 -389.54284 -389.54284 -0.041323702 0.15694758 0.031545909 -0.31246459 -389.54284 0 1576200 -389.54284 -389.54284 0.01936796 0.028343434 0.024780291 0.0049801551 -389.54284 0 1576300 -389.54284 -389.54284 -0.0014637491 -0.010288073 0.014063316 -0.0081664906 -389.54284 0 1576400 -389.54284 -389.54284 -8.281566e-06 3.1744325e-05 3.1576551e-05 -8.8165574e-05 -389.54284 0 1576452 -389.54284 -389.54284 -1.2440366e-06 -1.0887083e-05 7.8262188e-06 -6.7124575e-07 -389.54284 0 Loop time of 0.633383 on 1 procs for 810 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 = -389.535700229 -389.542841882 -389.542841882 Force two-norm initial, final = 0.938964 1.73455e-08 Force max component initial, final = 0.868229 1.31478e-08 Final line search alpha, max atom move = 1 1.31478e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 81.62 Neigh | 0.038486 | 0.038486 | 0.038486 | 0.0 | 6.08 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 3.14 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.05712 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1576452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576452 -389.43877 -389.43877 322.41777 54.096638 -5.1047822 918.26145 -389.43877 0 1576500 -389.4479 -389.4479 85.731729 146.80912 161.9487 -51.562635 -389.4479 0 1576600 -389.44835 -389.44835 23.830392 34.221874 12.823897 24.445407 -389.44835 0 1576700 -389.44836 -389.44836 0.086690527 0.79949918 -0.26164073 -0.27778687 -389.44836 0 1576800 -389.44837 -389.44837 1.316305 2.5038469 0.39509879 1.0499693 -389.44837 0 1576900 -389.44837 -389.44837 -0.0040219603 -0.00067559192 -0.011562065 0.00017177621 -389.44837 0 1577000 -389.44837 -389.44837 -0.00012439892 -0.0019381518 0.0039353975 -0.0023704425 -389.44837 0 Loop time of 0.443372 on 1 procs for 548 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438772138 -389.448365386 -389.448365386 Force two-norm initial, final = 1.17553 6.03773e-06 Force max component initial, final = 1.1089 4.75484e-06 Final line search alpha, max atom move = 1 4.75484e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34778 | 0.34778 | 0.34778 | 0.0 | 78.44 Neigh | 0.041805 | 0.041805 | 0.041805 | 0.0 | 9.43 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.29 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.03855 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1577000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577000 -389.34643 -389.34643 326.59356 3.0758072 1.1800683 975.52481 -389.34643 0 1577100 -389.35631 -389.35631 -6.2882921 -5.4107684 -9.5199907 -3.9341172 -389.35631 0 1577200 -389.35634 -389.35634 -1.0816013 -5.4138941 5.1320517 -2.9629616 -389.35634 0 1577300 -389.35634 -389.35634 -0.13301011 0.27240011 -0.096212406 -0.57521804 -389.35634 0 1577400 -389.35634 -389.35634 0.023935881 0.40701778 -0.179067 -0.15614314 -389.35634 0 1577500 -389.35634 -389.35634 0.0041405881 0.0047852003 0.0063640978 0.0012724662 -389.35634 0 1577600 -389.35634 -389.35634 0.00091055348 0.0012430472 0.0016268718 -0.00013825851 -389.35634 0 1577700 -389.35634 -389.35634 0.00028585685 -0.00064686307 0.00068971822 0.0008147154 -389.35634 0 1577800 -389.35634 -389.35634 2.7520443e-08 3.5261225e-09 2.4698752e-08 5.4336455e-08 -389.35634 0 1577884 -389.35634 -389.35634 -2.9126188e-08 -1.7208683e-08 -3.9250668e-08 -3.0919212e-08 -389.35634 0 Loop time of 0.689463 on 1 procs for 884 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 = -389.346433311 -389.356336858 -389.356336858 Force two-norm initial, final = 1.24066 8.01859e-11 Force max component initial, final = 1.17872 4.74509e-11 Final line search alpha, max atom move = 1 4.74509e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56991 | 0.56991 | 0.56991 | 0.0 | 82.66 Neigh | 0.033775 | 0.033775 | 0.033775 | 0.0 | 4.90 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 3.12 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.06334 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1577884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577884 -389.26187 -389.26187 298.3691 -41.69917 8.1235891 928.68289 -389.26187 0 1577900 -389.26917 -389.26917 -53.838902 -33.492594 -76.362757 -51.661355 -389.26917 0 1578000 -389.27058 -389.27058 -23.53411 10.917765 -63.661576 -17.858519 -389.27058 0 1578100 -389.27062 -389.27062 0.31477619 -0.61817794 1.144964 0.41754249 -389.27062 0 1578200 -389.27062 -389.27062 0.39731851 0.89055712 -0.71084197 1.0122404 -389.27062 0 1578300 -389.27062 -389.27062 0.041403872 0.05743424 -0.016355365 0.083132742 -389.27062 0 1578400 -389.27062 -389.27062 -0.033636789 -0.049016994 -0.014511608 -0.037381764 -389.27062 0 1578500 -389.27062 -389.27062 -0.0008371348 0.0086944569 -0.00080340406 -0.010402457 -389.27062 0 1578600 -389.27062 -389.27062 0.0010225682 0.0019578591 -5.9934694e-05 0.0011697802 -389.27062 0 1578700 -389.27062 -389.27062 5.0030916e-07 5.361449e-07 5.2870568e-07 4.360769e-07 -389.27062 0 1578800 -389.27062 -389.27062 3.0358559e-09 6.0831038e-09 5.1177553e-10 2.5126885e-09 -389.27062 0 1578818 -389.27062 -389.27062 2.2036079e-09 -1.174591e-09 1.1469219e-08 -3.6838046e-09 -389.27062 0 Loop time of 0.702375 on 1 procs for 934 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 = -389.26187182 -389.270620565 -389.270620565 Force two-norm initial, final = 1.18165 1.95992e-11 Force max component initial, final = 1.12277 1.38727e-11 Final line search alpha, max atom move = 1 1.38727e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57992 | 0.57992 | 0.57992 | 0.0 | 82.57 Neigh | 0.034345 | 0.034345 | 0.034345 | 0.0 | 4.89 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 3.15 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.13 Other | | 0.06486 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 87 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 : 1578818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578818 -389.18547 -389.18547 255.55067 -83.665761 12.686812 837.63095 -389.18547 0 1578900 -389.19245 -389.19245 21.074568 10.078139 32.985586 20.159978 -389.19245 0 1579000 -389.19256 -389.19256 -2.4665977 -1.7326846 -4.0143206 -1.652788 -389.19256 0 1579100 -389.19256 -389.19256 0.13640812 1.5478927 0.46946196 -1.6081303 -389.19256 0 1579200 -389.19256 -389.19256 0.024563595 -0.157853 0.069606451 0.16193733 -389.19256 0 1579270 -389.19256 -389.19256 0.0016463602 -0.00010130839 0.0039176712 0.0011227176 -389.19256 0 Loop time of 0.363122 on 1 procs for 452 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 = -389.185472411 -389.192561732 -389.192561732 Force two-norm initial, final = 1.07021 5.99725e-06 Force max component initial, final = 1.01323 4.74085e-06 Final line search alpha, max atom move = 1 4.74085e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28744 | 0.28744 | 0.28744 | 0.0 | 79.16 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 8.61 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 3.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.03194 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1579270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579270 -389.11652 -389.11652 206.62926 -118.67532 9.2940926 729.26902 -389.11652 0 1579300 -389.12144 -389.12144 -74.577615 -99.004768 -104.58974 -20.138341 -389.12144 0 1579400 -389.12193 -389.12193 15.386101 14.791368 19.476473 11.890461 -389.12193 0 1579500 -389.12194 -389.12194 -0.086480833 -0.12722096 -0.16053855 0.028317014 -389.12194 0 1579600 -389.12194 -389.12194 -0.27059454 -0.28559204 -0.20155105 -0.32464053 -389.12194 0 1579700 -389.12194 -389.12194 0.060751321 0.06531735 0.04030154 0.076635072 -389.12194 0 1579706 -389.12194 -389.12194 0.0038656867 0.0079631775 -0.00070388195 0.0043377645 -389.12194 0 Loop time of 0.350002 on 1 procs for 436 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 = -389.116523184 -389.121938249 -389.121938249 Force two-norm initial, final = 0.93914 1.30958e-05 Force max component initial, final = 0.882552 9.6415e-06 Final line search alpha, max atom move = 1 9.6415e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27587 | 0.27587 | 0.27587 | 0.0 | 78.82 Neigh | 0.030829 | 0.030829 | 0.030829 | 0.0 | 8.81 Comm | 0.011578 | 0.011578 | 0.011578 | 0.0 | 3.31 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.12 Other | | 0.03122 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1579706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579706 -389.05485 -389.05485 178.89247 -103.42329 9.8982396 630.20246 -389.05485 0 1579800 -389.05891 -389.05891 -13.481992 -17.37264 -1.0818062 -21.991528 -389.05891 0 1579900 -389.05894 -389.05894 -0.92594123 -0.19059564 -1.3084526 -1.2787754 -389.05894 0 1580000 -389.05894 -389.05894 0.060076826 0.089815614 0.052541099 0.037873765 -389.05894 0 1580061 -389.05894 -389.05894 0.0010735889 0.0015385721 -0.00015957983 0.0018417746 -389.05894 0 Loop time of 0.280711 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054847604 -389.058944516 -389.058944516 Force two-norm initial, final = 0.811793 1.74485e-05 Force max component initial, final = 0.762958 3.64533e-06 Final line search alpha, max atom move = 1 3.64533e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21538 | 0.21538 | 0.21538 | 0.0 | 76.73 Neigh | 0.031371 | 0.031371 | 0.031371 | 0.0 | 11.18 Comm | 0.0095756 | 0.0095756 | 0.0095756 | 0.0 | 3.41 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.11 Other | | 0.02401 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1580061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580061 -389.0021 -389.0021 172.56918 -39.685372 15.203442 542.18947 -389.0021 0 1580100 -389.005 -389.005 -8.3277758 -16.620888 -3.3969843 -4.9654551 -389.005 0 1580200 -389.00518 -389.00518 -0.46218228 -2.5378972 -1.6396666 2.7910169 -389.00518 0 1580300 -389.00519 -389.00519 0.014449383 0.64866096 -0.02312308 -0.58218973 -389.00519 0 1580400 -389.00519 -389.00519 -0.68642381 -0.59351694 -0.81198256 -0.65377194 -389.00519 0 1580500 -389.00519 -389.00519 0.0057833844 0.0052854406 -0.00096923926 0.013033952 -389.00519 0 1580600 -389.00519 -389.00519 -0.00010708407 -0.00014140003 -0.00015683533 -2.3016836e-05 -389.00519 0 1580685 -389.00519 -389.00519 -2.0559774e-06 -5.1673594e-07 -1.586337e-06 -4.0648594e-06 -389.00519 0 Loop time of 0.480235 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002104307 -389.005186104 -389.005186104 Force two-norm initial, final = 0.691366 5.48671e-09 Force max component initial, final = 0.656633 4.92289e-09 Final line search alpha, max atom move = 1 4.92289e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3871 | 0.3871 | 0.3871 | 0.0 | 80.61 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 6.84 Comm | 0.015592 | 0.015592 | 0.015592 | 0.0 | 3.25 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04401 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1580685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580685 -388.96069 -388.96069 167.51938 34.894981 15.333098 452.33006 -388.96069 0 1580700 -388.96247 -388.96247 28.54412 3.8662421 62.570185 19.195933 -388.96247 0 1580800 -388.96288 -388.96288 4.8438795 2.6120596 8.1891161 3.7304628 -388.96288 0 1580900 -388.96288 -388.96288 -0.30165531 -0.59676426 -0.22034918 -0.087852494 -388.96288 0 1581000 -388.96288 -388.96288 -0.24915204 -0.13750472 -0.41565495 -0.19429645 -388.96288 0 1581100 -388.96288 -388.96288 0.0088630317 0.13534595 -0.15959078 0.050833927 -388.96288 0 1581200 -388.96288 -388.96288 -0.00032475888 0.0020154682 -5.1609214e-07 -0.0029892287 -388.96288 0 1581300 -388.96288 -388.96288 0.00019837638 -0.0001363869 9.6100698e-05 0.00063541535 -388.96288 0 1581399 -388.96288 -388.96288 9.5931878e-07 0.0001676469 -0.00015795254 -6.8164e-06 -388.96288 0 Loop time of 0.542832 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960686593 -388.962884795 -388.962884795 Force two-norm initial, final = 0.576339 3.1628e-07 Force max component initial, final = 0.547991 2.03162e-07 Final line search alpha, max atom move = 1 2.03162e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4445 | 0.4445 | 0.4445 | 0.0 | 81.88 Neigh | 0.029578 | 0.029578 | 0.029578 | 0.0 | 5.45 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 3.26 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.05028 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1581399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581399 -388.93231 -388.93231 150.51971 90.435948 7.8411106 353.28207 -388.93231 0 1581400 -388.93235 -388.93235 -70.898439 -75.736902 -102.38205 -34.576367 -388.93235 0 1581500 -388.93369 -388.93369 1.3702727 2.4502718 -0.83865642 2.4992027 -388.93369 0 1581600 -388.93369 -388.93369 -1.2857997 -2.1364972 -0.78931711 -0.93158481 -388.93369 0 1581700 -388.93369 -388.93369 0.092962402 -0.87197751 0.62458705 0.52627767 -388.93369 0 1581800 -388.93369 -388.93369 -0.0056403162 -0.44070795 0.43246315 -0.0086761525 -388.93369 0 1581900 -388.93369 -388.93369 0.00015746452 0.017527289 0.0011664229 -0.018221319 -388.93369 0 1582000 -388.93369 -388.93369 0.0038564204 -0.042177871 -0.0091934007 0.062940532 -388.93369 0 1582100 -388.93369 -388.93369 -0.012701597 -0.017162257 -0.036869213 0.015926679 -388.93369 0 1582147 -388.93369 -388.93369 -2.6209066e-05 0.00011264179 -0.00016899732 -2.2271668e-05 -388.93369 0 Loop time of 0.578836 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932307678 -388.933692377 -388.933692377 Force two-norm initial, final = 0.461388 6.39099e-06 Force max component initial, final = 0.428136 1.86243e-06 Final line search alpha, max atom move = 1 1.86243e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48539 | 0.48539 | 0.48539 | 0.0 | 83.86 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 3.42 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 3.06 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.05502 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1582147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582147 -388.91683 -388.91683 118.70571 112.31157 0.19982844 243.60574 -388.91683 0 1582200 -388.91747 -388.91747 -7.8097939 31.990534 -25.866788 -29.553127 -388.91747 0 1582300 -388.91751 -388.91751 0.56381813 2.5398894 1.0421023 -1.8905374 -388.91751 0 1582400 -388.91751 -388.91751 0.086908411 -0.62301373 0.65673879 0.22700017 -388.91751 0 1582500 -388.91751 -388.91751 -0.65980262 -1.8103732 -1.2507106 1.081676 -388.91751 0 1582600 -388.91751 -388.91751 0.0095407264 -0.0029289522 0.040399987 -0.0088488552 -388.91751 0 1582700 -388.91751 -388.91751 0.024690626 0.010560255 0.059268117 0.0042435069 -388.91751 0 1582800 -388.91751 -388.91751 0.016567474 0.010646916 0.025172676 0.01388283 -388.91751 0 1582900 -388.91751 -388.91751 6.7968032e-06 0.00043136281 -0.00047684141 6.5869007e-05 -388.91751 0 1583000 -388.91751 -388.91751 -3.3972979e-07 -1.1409999e-06 1.1845548e-06 -1.0627443e-06 -388.91751 0 1583097 -388.91751 -388.91751 -8.0461478e-09 -9.8955777e-09 2.487241e-09 -1.6730107e-08 -388.91751 0 Loop time of 0.685559 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916833349 -388.917508543 -388.917508543 Force two-norm initial, final = 0.337203 2.57328e-11 Force max component initial, final = 0.295307 2.0282e-11 Final line search alpha, max atom move = 1 2.0282e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5821 | 0.5821 | 0.5821 | 0.0 | 84.91 Neigh | 0.017396 | 0.017396 | 0.017396 | 0.0 | 2.54 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 3.05 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.06414 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1583097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583097 -388.91118 -388.91118 60.472296 67.670857 -5.2173955 118.96343 -388.91118 0 1583100 -388.9112 -388.9112 59.488695 26.90252 43.339669 108.2239 -388.9112 0 1583200 -388.91134 -388.91134 2.0861034 0.65597419 -1.0011077 6.6034437 -388.91134 0 1583300 -388.91134 -388.91134 -0.010533543 -0.025880215 0.025225225 -0.030945639 -388.91134 0 1583400 -388.91134 -388.91134 0.0034987202 0.0039688186 0.0028643896 0.0036629525 -388.91134 0 1583500 -388.91134 -388.91134 0.00029280618 -0.0002228573 0.00074922735 0.00035204847 -388.91134 0 1583541 -388.91134 -388.91134 8.1986434e-06 1.3856952e-05 1.5449361e-05 -4.7103825e-06 -388.91134 0 Loop time of 0.327872 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911182339 -388.911343351 -388.911343351 Force two-norm initial, final = 0.171362 2.58483e-08 Force max component initial, final = 0.144244 1.87348e-08 Final line search alpha, max atom move = 1 1.87348e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27208 | 0.27208 | 0.27208 | 0.0 | 82.99 Neigh | 0.01502 | 0.01502 | 0.01502 | 0.0 | 4.58 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 3.11 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03008 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583541 -388.91183 -388.91183 -2.6199041 4.2405309 -9.4289345 -2.6713088 -388.91183 0 1583600 -388.91183 -388.91183 0.0093841711 0.0046627711 0.021313898 0.0021758445 -388.91183 0 1583700 -388.91183 -388.91183 0.0014860871 -0.0012268583 0.0034964298 0.0021886899 -388.91183 0 1583800 -388.91183 -388.91183 1.6316916e-05 2.9771387e-05 4.7249257e-05 -2.8069897e-05 -388.91183 0 1583900 -388.91183 -388.91183 4.185358e-07 4.4567781e-07 4.0192022e-07 4.0800936e-07 -388.91183 0 1583979 -388.91183 -388.91183 4.2129961e-08 8.6538127e-09 8.9494246e-08 2.8241826e-08 -388.91183 0 Loop time of 0.314137 on 1 procs for 438 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911826686 -388.911827373 -388.911827373 Force two-norm initial, final = 0.013393 1.16035e-10 Force max component initial, final = 0.0114339 1.08525e-10 Final line search alpha, max atom move = 1 1.08525e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27278 | 0.27278 | 0.27278 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093877 | 0.0093877 | 0.0093877 | 0.0 | 2.99 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03148 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583979 -388.91918 -388.91918 -64.766751 -54.634121 -15.159602 -124.50653 -388.91918 0 1584000 -388.91935 -388.91935 3.1087454 6.4851437 -2.6487992 5.4898918 -388.91935 0 1584100 -388.91938 -388.91938 -4.2243573 -1.7381143 -5.6589523 -5.2760054 -388.91938 0 1584200 -388.91938 -388.91938 0.5493065 0.29716235 6.3274158 -4.9766586 -388.91938 0 1584300 -388.91938 -388.91938 0.14567656 0.26860116 -0.04140446 0.20983296 -388.91938 0 1584400 -388.91938 -388.91938 0.00087469153 0.017552622 -0.0038832742 -0.011045273 -388.91938 0 1584469 -388.91938 -388.91938 -2.0557661e-05 -1.962501e-05 -1.1052478e-05 -3.0995495e-05 -388.91938 0 Loop time of 0.358723 on 1 procs for 490 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 = -388.919177955 -388.919382474 -388.919382474 Force two-norm initial, final = 0.172678 5.30849e-07 Force max component initial, final = 0.150981 1.15333e-07 Final line search alpha, max atom move = 1 1.15333e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29868 | 0.29868 | 0.29868 | 0.0 | 83.26 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 4.09 Comm | 0.011235 | 0.011235 | 0.011235 | 0.0 | 3.13 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.0336 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1584469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584469 -388.93694 -388.93694 -121.69066 -90.734958 -23.936253 -250.40077 -388.93694 0 1584500 -388.93763 -388.93763 2.6964722 35.244211 0.0010922507 -27.155887 -388.93763 0 1584600 -388.93771 -388.93771 1.4485385 1.3179369 -0.10049231 3.1281707 -388.93771 0 1584700 -388.93772 -388.93772 0.85668784 -0.31466884 1.3091913 1.5755411 -388.93772 0 1584800 -388.93772 -388.93772 0.15886571 0.21401764 0.4014946 -0.13891512 -388.93772 0 1584900 -388.93772 -388.93772 0.049898201 0.029932198 0.053404021 0.066358383 -388.93772 0 1585000 -388.93772 -388.93772 4.8488719e-06 8.7728118e-06 6.6943927e-06 -9.2058887e-07 -388.93772 0 1585100 -388.93772 -388.93772 -4.3005029e-06 -2.5971744e-06 -4.2627232e-06 -6.0416112e-06 -388.93772 0 1585200 -388.93772 -388.93772 -5.9237868e-09 -2.855868e-08 1.2568912e-08 -1.7815924e-09 -388.93772 0 1585290 -388.93772 -388.93772 -1.1041126e-08 -1.298345e-08 -9.8477207e-09 -1.0292207e-08 -388.93772 0 Loop time of 0.613475 on 1 procs for 821 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936941775 -388.937715566 -388.937715566 Force two-norm initial, final = 0.33698 2.34749e-11 Force max component initial, final = 0.303607 1.57393e-11 Final line search alpha, max atom move = 1 1.57393e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50989 | 0.50989 | 0.50989 | 0.0 | 83.11 Neigh | 0.025617 | 0.025617 | 0.025617 | 0.0 | 4.18 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 3.13 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.0578 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1585290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585290 -388.96792 -388.96792 -155.02736 -70.422145 -33.347303 -361.31263 -388.96792 0 1585300 -388.96908 -388.96908 -46.469385 -31.780328 -51.296621 -56.331206 -388.96908 0 1585400 -388.96943 -388.96943 -6.6605025 2.4157492 -13.383038 -9.0142183 -388.96943 0 1585500 -388.96945 -388.96945 -0.5384107 -1.0918446 -0.27902336 -0.2443641 -388.96945 0 1585600 -388.96945 -388.96945 -0.0060010573 -0.019631573 0.021415346 -0.019786945 -388.96945 0 1585624 -388.96945 -388.96945 -0.031670754 -0.07523981 0.065763208 -0.085535661 -388.96945 0 Loop time of 0.269777 on 1 procs for 334 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 = -388.967917381 -388.969447888 -388.969447888 Force two-norm initial, final = 0.466772 0.000195518 Force max component initial, final = 0.437979 0.00010368 Final line search alpha, max atom move = 1 0.00010368 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20353 | 0.20353 | 0.20353 | 0.0 | 75.44 Neigh | 0.033378 | 0.033378 | 0.033378 | 0.0 | 12.37 Comm | 0.0093694 | 0.0093694 | 0.0093694 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.12 Other | | 0.02312 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1585624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585624 -389.01171 -389.01171 -162.80576 -10.90059 -39.594834 -437.92184 -389.01171 0 1585700 -389.01392 -389.01392 8.5166233 46.567696 -18.115696 -2.9021306 -389.01392 0 1585800 -389.01396 -389.01396 -0.22959267 0.7856647 -0.072652705 -1.40179 -389.01396 0 1585900 -389.01396 -389.01396 -0.47883951 -0.078032871 -1.4143818 0.055896104 -389.01396 0 1586000 -389.01396 -389.01396 0.1544127 0.15521199 0.16281041 0.14521569 -389.01396 0 1586100 -389.01396 -389.01396 0.089931248 -0.025635727 0.078504291 0.21692518 -389.01396 0 1586162 -389.01396 -389.01396 -0.00015771671 -0.00058732743 -0.00021424097 0.00032841827 -389.01396 0 Loop time of 0.409545 on 1 procs for 538 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 = -389.011713483 -389.013962495 -389.013962495 Force two-norm initial, final = 0.557754 2.31942e-06 Force max component initial, final = 0.53068 7.11501e-07 Final line search alpha, max atom move = 1 7.11501e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33116 | 0.33116 | 0.33116 | 0.0 | 80.86 Neigh | 0.026593 | 0.026593 | 0.026593 | 0.0 | 6.49 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.29 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.12 Other | | 0.03776 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1586162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586162 -389.06567 -389.06567 -152.57496 69.774284 -36.981864 -490.5173 -389.06567 0 1586200 -389.06837 -389.06837 7.2150813 7.7141859 7.1491829 6.7818749 -389.06837 0 1586300 -389.06858 -389.06858 -4.2641399 -5.5949468 -2.749966 -4.447507 -389.06858 0 1586400 -389.06858 -389.06858 -0.091214216 -0.14841187 0.50303419 -0.62826496 -389.06858 0 1586500 -389.06858 -389.06858 -0.81487688 -0.69469875 -2.4768294 0.72689753 -389.06858 0 1586600 -389.06858 -389.06858 -0.060762103 -0.12357226 -0.13518218 0.076468128 -389.06858 0 1586700 -389.06858 -389.06858 -0.047793236 -0.097363204 -0.071960588 0.025944083 -389.06858 0 1586800 -389.06858 -389.06858 -0.00058602844 -0.0056017916 0.0015452758 0.0022984304 -389.06858 0 1586900 -389.06858 -389.06858 -0.00045266483 -0.00068858508 -0.00076814195 9.8732534e-05 -389.06858 0 1587000 -389.06858 -389.06858 -6.123279e-08 9.1387113e-07 -1.1373429e-06 3.9773406e-08 -389.06858 0 1587023 -389.06858 -389.06858 -9.6847771e-09 4.1306286e-08 -5.2246805e-08 -1.8113812e-08 -389.06858 0 Loop time of 0.616656 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 = -389.065674795 -389.068583414 -389.068583414 Force two-norm initial, final = 0.631977 7.20323e-10 Force max component initial, final = 0.594222 1.37727e-10 Final line search alpha, max atom move = 1 1.37727e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51876 | 0.51876 | 0.51876 | 0.0 | 84.13 Neigh | 0.019504 | 0.019504 | 0.019504 | 0.0 | 3.16 Comm | 0.019368 | 0.019368 | 0.019368 | 0.0 | 3.14 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.13 Other | | 0.05804 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1587023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587023 -389.12651 -389.12651 -153.5604 127.51315 -29.723618 -558.47073 -389.12651 0 1587100 -389.13022 -389.13022 -5.133909 -0.76074704 -10.062153 -4.5788273 -389.13022 0 1587200 -389.13029 -389.13029 -0.052581298 -0.073066505 -0.070831664 -0.013845726 -389.13029 0 1587300 -389.13029 -389.13029 0.019314046 -0.00069529095 0.15870544 -0.10006802 -389.13029 0 1587400 -389.13029 -389.13029 -0.00034354511 0.00041458358 -0.0019846549 0.00053943596 -389.13029 0 1587500 -389.13029 -389.13029 -3.6343716e-05 -3.9971106e-05 -3.9373741e-05 -2.9686301e-05 -389.13029 0 1587584 -389.13029 -389.13029 -5.5008429e-09 -2.3775024e-09 -9.2222502e-09 -4.902776e-09 -389.13029 0 Loop time of 0.456305 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126507064 -389.130291434 -389.130291434 Force two-norm initial, final = 0.728793 1.52475e-11 Force max component initial, final = 0.676331 1.11656e-11 Final line search alpha, max atom move = 1 1.11656e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36753 | 0.36753 | 0.36753 | 0.0 | 80.55 Neigh | 0.03051 | 0.03051 | 0.03051 | 0.0 | 6.69 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 3.23 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.0429 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1587584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587584 -389.19266 -389.19266 -200.07416 119.13698 -27.980652 -691.3788 -389.19266 0 1587600 -389.19701 -389.19701 -229.26478 -172.23582 -172.09565 -343.46287 -389.19701 0 1587700 -389.19805 -389.19805 -4.1749869 -2.7769866 -1.5399032 -8.2080709 -389.19805 0 1587800 -389.19808 -389.19808 -0.040530328 1.0608055 0.10597746 -1.2883739 -389.19808 0 1587900 -389.19808 -389.19808 0.036201199 -0.024066995 0.045747822 0.086922771 -389.19808 0 1588000 -389.19808 -389.19808 0.0007701084 -0.0081716801 0.0050404003 0.0054416049 -389.19808 0 1588100 -389.19808 -389.19808 0.00018547657 0.00045976106 -1.8359991e-05 0.00011502864 -389.19808 0 1588200 -389.19808 -389.19808 1.3710111e-06 1.2243234e-06 1.4085805e-06 1.4801295e-06 -389.19808 0 1588245 -389.19808 -389.19808 -2.1236927e-09 -1.8528558e-08 -5.3393972e-09 1.7496877e-08 -389.19808 0 Loop time of 0.497867 on 1 procs for 661 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192657752 -389.198081983 -389.198081983 Force two-norm initial, final = 0.887117 7.54614e-11 Force max component initial, final = 0.837014 2.24195e-11 Final line search alpha, max atom move = 1 2.24195e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40262 | 0.40262 | 0.40262 | 0.0 | 80.87 Neigh | 0.033741 | 0.033741 | 0.033741 | 0.0 | 6.78 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.12 Other | | 0.04466 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1588245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588245 -389.26644 -389.26644 -293.73439 48.692561 -32.273026 -897.62271 -389.26644 0 1588300 -389.27444 -389.27444 53.577401 1.1490516 124.10372 35.479435 -389.27444 0 1588400 -389.27477 -389.27477 -3.6253113 -1.3592504 -6.0677762 -3.4489073 -389.27477 0 1588500 -389.27478 -389.27478 -0.053313764 0.16939079 -0.41862925 0.089297168 -389.27478 0 1588600 -389.27478 -389.27478 0.17819588 0.17413247 0.14666601 0.21378916 -389.27478 0 1588700 -389.27478 -389.27478 -0.0012320663 8.0393836e-05 -0.0011240383 -0.0026525544 -389.27478 0 1588800 -389.27478 -389.27478 1.9121285e-06 1.6005299e-06 6.776536e-07 3.458202e-06 -389.27478 0 1588871 -389.27478 -389.27478 -7.5216687e-09 1.8854821e-07 -2.1183526e-07 7.220458e-10 -389.27478 0 Loop time of 0.4831 on 1 procs for 626 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 = -389.266439871 -389.274777832 -389.274777832 Force two-norm initial, final = 1.12804 9.52644e-10 Force max component initial, final = 1.08624 2.56211e-10 Final line search alpha, max atom move = 1 2.56211e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.385 | 0.385 | 0.385 | 0.0 | 79.69 Neigh | 0.037441 | 0.037441 | 0.037441 | 0.0 | 7.75 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04391 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1588871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588871 -389.3533 -389.3533 -382.45793 -21.007086 -30.745964 -1095.6207 -389.3533 0 1588900 -389.36352 -389.36352 -186.07168 -59.725973 -219.44432 -279.04474 -389.36352 0 1589000 -389.36485 -389.36485 -3.2411259 -3.1777591 6.4452921 -12.990911 -389.36485 0 1589100 -389.36488 -389.36488 -0.42637253 -1.2217843 0.38704356 -0.44437686 -389.36488 0 1589200 -389.36488 -389.36488 1.2809898 0.39874591 0.40599171 3.0382318 -389.36488 0 1589300 -389.36488 -389.36488 -0.81371511 -1.0013128 0.61434172 -2.0541743 -389.36488 0 1589400 -389.36488 -389.36488 -0.00026969584 -0.012176331 -0.0068590458 0.018226289 -389.36488 0 1589500 -389.36488 -389.36488 0.0014451691 0.00434629 -0.012191002 0.01218022 -389.36488 0 1589600 -389.36488 -389.36488 -6.9802822e-07 -2.5127896e-05 -2.5730398e-05 4.8764209e-05 -389.36488 0 1589700 -389.36488 -389.36488 -1.1491253e-07 -8.9563051e-08 -1.3424511e-07 -1.2092943e-07 -389.36488 0 1589734 -389.36488 -389.36488 7.311422e-09 1.1187632e-08 6.2116847e-09 4.5349497e-09 -389.36488 0 Loop time of 0.67243 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 = -389.35329948 -389.364878244 -389.364878244 Force two-norm initial, final = 1.36826 2.5063e-11 Force max component initial, final = 1.32503 1.35189e-11 Final line search alpha, max atom move = 1 1.35189e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54354 | 0.54354 | 0.54354 | 0.0 | 80.83 Neigh | 0.042951 | 0.042951 | 0.042951 | 0.0 | 6.39 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 3.28 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06291 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589734 -389.45551 -389.45551 -430.11785 -72.572659 -27.035177 -1190.7457 -389.45551 0 1589800 -389.46816 -389.46816 -27.980818 47.220794 -39.628083 -91.535164 -389.46816 0 1589900 -389.4686 -389.4686 -0.40496993 -6.5686021 0.079629246 5.2740631 -389.4686 0 1590000 -389.46863 -389.46863 -1.9423574 -0.8759192 -1.3505229 -3.6006303 -389.46863 0 1590100 -389.46863 -389.46863 -0.94144374 -1.051992 -1.0495568 -0.72278242 -389.46863 0 1590200 -389.46863 -389.46863 -0.012383584 -0.019098695 0.005770402 -0.02382246 -389.46863 0 1590300 -389.46863 -389.46863 -0.00076319423 -0.0018155547 -0.00047253418 -1.4938101e-06 -389.46863 0 1590400 -389.46863 -389.46863 -1.1647768e-05 -1.1992948e-05 -9.3752572e-05 7.0802217e-05 -389.46863 0 1590500 -389.46863 -389.46863 -5.5315426e-07 1.643471e-07 6.9461591e-07 -2.5184258e-06 -389.46863 0 1590591 -389.46863 -389.46863 -3.4778114e-09 -1.2418915e-09 -6.7555987e-09 -2.4359441e-09 -389.46863 0 Loop time of 0.660573 on 1 procs for 857 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 = -389.455507118 -389.468628165 -389.468628165 Force two-norm initial, final = 1.48836 1.297e-11 Force max component initial, final = 1.43898 8.15805e-12 Final line search alpha, max atom move = 1 8.15805e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52564 | 0.52564 | 0.52564 | 0.0 | 79.57 Neigh | 0.052852 | 0.052852 | 0.052852 | 0.0 | 8.00 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 3.31 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.12 Other | | 0.05926 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 156 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 : 1590591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590591 -389.56775 -389.56775 -445.19068 -133.21665 -22.934753 -1179.4206 -389.56775 0 1590600 -389.57584 -389.57584 -347.3986 -147.02784 -186.40046 -708.76748 -389.57584 0 1590700 -389.58019 -389.58019 63.321578 97.34066 41.088517 51.535557 -389.58019 0 1590800 -389.58032 -389.58032 0.60684904 0.30727581 0.33267323 1.1805981 -389.58032 0 1590900 -389.58032 -389.58032 0.8700277 1.2458861 -0.32046353 1.6846605 -389.58032 0 1591000 -389.58032 -389.58032 -0.1469778 -0.072034853 -0.29869858 -0.070199965 -389.58032 0 1591100 -389.58032 -389.58032 0.16693223 -0.12373068 0.36563222 0.25889515 -389.58032 0 1591200 -389.58032 -389.58032 0.028249283 0.026647357 0.073055279 -0.014954787 -389.58032 0 1591300 -389.58032 -389.58032 -0.013601978 0.21459499 -0.15498977 -0.10041116 -389.58032 0 1591323 -389.58032 -389.58032 -0.00018902146 -0.057551614 0.039022095 0.017962454 -389.58032 0 Loop time of 0.572932 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567752792 -389.580322807 -389.580322807 Force two-norm initial, final = 1.48247 8.7116e-05 Force max component initial, final = 1.42417 6.94398e-05 Final line search alpha, max atom move = 1 6.94398e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45551 | 0.45551 | 0.45551 | 0.0 | 79.51 Neigh | 0.044021 | 0.044021 | 0.044021 | 0.0 | 7.68 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 3.35 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.12 Other | | 0.05334 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1591323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591323 -389.67886 -389.67886 -405.2873 -178.39714 17.444673 -1054.9094 -389.67886 0 1591400 -389.68842 -389.68842 9.2624323 14.223151 5.4828205 8.0813256 -389.68842 0 1591500 -389.68871 -389.68871 -0.47905501 -2.0255757 0.48305269 0.10535798 -389.68871 0 1591600 -389.68872 -389.68872 0.26302401 3.74293 -2.2626561 -0.69120191 -389.68872 0 1591664 -389.68872 -389.68872 -0.0019161968 0.027664743 0.0067663278 -0.040179661 -389.68872 0 Loop time of 0.264354 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.678855756 -389.688718279 -389.688718279 Force two-norm initial, final = 1.33828 0.000106475 Force max component initial, final = 1.27289 4.84836e-05 Final line search alpha, max atom move = 1 4.84836e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2006 | 0.2006 | 0.2006 | 0.0 | 75.88 Neigh | 0.03156 | 0.03156 | 0.03156 | 0.0 | 11.94 Comm | 0.0092785 | 0.0092785 | 0.0092785 | 0.0 | 3.51 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.12 Other | | 0.02256 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1591664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591664 -389.7732 -389.7732 -319.16335 -215.10751 90.827198 -833.20974 -389.7732 0 1591700 -389.77867 -389.77867 -19.383627 -110.45105 75.194063 -22.893896 -389.77867 0 1591800 -389.77921 -389.77921 -4.4698917 -2.8949736 -2.6582749 -7.8564267 -389.77921 0 1591900 -389.77921 -389.77921 1.4632918 2.1301047 1.3412421 0.91852856 -389.77921 0 1592000 -389.77921 -389.77921 -0.40507507 0.41171765 -0.23352617 -1.3934167 -389.77921 0 1592100 -389.77921 -389.77921 -0.95127875 -1.0184653 -1.4990645 -0.33630641 -389.77921 0 1592200 -389.77921 -389.77921 0.044581076 -0.012534152 0.036610452 0.10966693 -389.77921 0 1592300 -389.77921 -389.77921 0.0016687186 0.018144415 0.0011189472 -0.014257207 -389.77921 0 1592389 -389.77921 -389.77921 0.0020513021 0.0019830993 0.0022284943 0.0019423128 -389.77921 0 Loop time of 0.575612 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.773200936 -389.779213081 -389.779213081 Force two-norm initial, final = 1.082 4.3305e-06 Force max component initial, final = 1.0048 2.68612e-06 Final line search alpha, max atom move = 1 2.68612e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4667 | 0.4667 | 0.4667 | 0.0 | 81.08 Neigh | 0.035059 | 0.035059 | 0.035059 | 0.0 | 6.09 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 3.23 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.12 Other | | 0.05444 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1592389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592389 -389.8366 -389.8366 -216.43359 -262.14062 167.25545 -554.41559 -389.8366 0 1592400 -389.83849 -389.83849 230.15511 226.90352 127.12788 336.43393 -389.83849 0 1592500 -389.83911 -389.83911 -5.7839848 -1.5895513 -17.783099 2.0206964 -389.83911 0 1592600 -389.83913 -389.83913 -0.47716883 -2.3024248 0.0023807455 0.86853759 -389.83913 0 1592700 -389.83914 -389.83914 -0.6614612 0.37529538 -2.1825955 -0.17708346 -389.83914 0 1592800 -389.83914 -389.83914 0.076788664 0.93990429 -0.51324784 -0.19629046 -389.83914 0 1592900 -389.83914 -389.83914 0.001029389 -0.013956165 0.0085424764 0.0085018554 -389.83914 0 1593000 -389.83914 -389.83914 0.0050251716 -0.0024428283 0.0085813023 0.0089370407 -389.83914 0 1593097 -389.83914 -389.83914 0.00030718608 0.011270345 -0.010293827 -5.4960201e-05 -389.83914 0 Loop time of 0.543544 on 1 procs for 708 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 = -389.836601698 -389.839136172 -389.839136172 Force two-norm initial, final = 0.789082 1.84752e-05 Force max component initial, final = 0.668314 1.35837e-05 Final line search alpha, max atom move = 1 1.35837e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44036 | 0.44036 | 0.44036 | 0.0 | 81.02 Neigh | 0.033851 | 0.033851 | 0.033851 | 0.0 | 6.23 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 3.30 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.12 Other | | 0.05058 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 96 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 : 1593097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593097 -389.86169 -389.86169 -110.26282 -307.96851 228.75033 -251.57027 -389.86169 0 1593100 -389.86179 -389.86179 12.781578 153.31411 -49.20433 -65.765043 -389.86179 0 1593200 -389.86216 -389.86216 -4.0943084 6.9818097 -2.4466561 -16.818079 -389.86216 0 1593300 -389.86218 -389.86218 1.1950464 5.3418234 0.29734267 -2.0540269 -389.86218 0 1593400 -389.86218 -389.86218 0.30229593 1.1146264 0.87128443 -1.079023 -389.86218 0 1593500 -389.86218 -389.86218 0.095678998 -0.010983226 0.16950448 0.12851574 -389.86218 0 1593600 -389.86218 -389.86218 0.014756237 0.0090707392 0.015967838 0.019230133 -389.86218 0 1593633 -389.86218 -389.86218 -0.0045618675 -0.0022692249 -0.0060340658 -0.0053823117 -389.86218 0 Loop time of 0.425568 on 1 procs for 536 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 = -389.86169062 -389.862176424 -389.862176424 Force two-norm initial, final = 0.557957 1.01846e-05 Force max component initial, final = 0.371142 7.26955e-06 Final line search alpha, max atom move = 1 7.26955e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33221 | 0.33221 | 0.33221 | 0.0 | 78.06 Neigh | 0.040254 | 0.040254 | 0.040254 | 0.0 | 9.46 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 3.38 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.12 Other | | 0.03811 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 102 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 : 1593633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593633 -389.84987 -389.84987 -2.5418416 -326.004 268.45198 49.926493 -389.84987 0 1593700 -389.85001 -389.85001 2.3938207 4.6876271 4.6406174 -2.1467824 -389.85001 0 1593800 -389.85001 -389.85001 -0.18904581 -0.25796393 -0.34901229 0.039838784 -389.85001 0 1593900 -389.85001 -389.85001 -0.11617431 -0.068088696 -0.059347162 -0.22108706 -389.85001 0 1594000 -389.85001 -389.85001 -0.00045751055 -0.0010592594 -0.0009251275 0.00061185521 -389.85001 0 1594100 -389.85001 -389.85001 -1.2428936e-06 4.2921448e-05 -4.0719128e-05 -5.9310005e-06 -389.85001 0 1594200 -389.85001 -389.85001 7.9552278e-07 8.0594804e-07 8.2268402e-07 7.5793627e-07 -389.85001 0 1594213 -389.85001 -389.85001 1.974658e-09 6.3870456e-09 2.1869005e-09 -2.6499721e-09 -389.85001 0 Loop time of 0.424901 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 = -389.849867819 -389.850005278 -389.850005278 Force two-norm initial, final = 0.513626 7.40518e-11 Force max component initial, final = 0.39283 1.77143e-11 Final line search alpha, max atom move = 1 1.77143e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36399 | 0.36399 | 0.36399 | 0.0 | 85.66 Neigh | 0.0067668 | 0.0067668 | 0.0067668 | 0.0 | 1.59 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 2.99 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04077 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594213 -389.88754 -389.88754 -127.50933 -25.167753 -13.351921 -344.00831 -389.88754 0 1594300 -389.88847 -389.88847 -11.804137 -17.214182 -7.5764079 -10.621821 -389.88847 0 1594400 -389.88849 -389.88849 -0.036967618 3.5251483 0.83591869 -4.4719698 -389.88849 0 1594500 -389.88849 -389.88849 -0.41117168 -0.5331354 -0.21280427 -0.48757536 -389.88849 0 1594600 -389.88849 -389.88849 0.078785172 0.068450084 0.088475169 0.079430263 -389.88849 0 1594700 -389.88849 -389.88849 2.5804318e-05 2.747539e-05 5.4362844e-05 -4.4252793e-06 -389.88849 0 1594736 -389.88849 -389.88849 8.5465201e-06 1.4041598e-05 1.5533906e-05 -3.9359429e-06 -389.88849 0 Loop time of 0.400067 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.887541927 -389.888486082 -389.888486082 Force two-norm initial, final = 0.432347 5.44905e-08 Force max component initial, final = 0.414525 1.8715e-08 Final line search alpha, max atom move = 1 1.8715e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32175 | 0.32175 | 0.32175 | 0.0 | 80.42 Neigh | 0.028187 | 0.028187 | 0.028187 | 0.0 | 7.05 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 3.23 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.12 Other | | 0.03664 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1594736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594736 -389.85518 -389.85518 91.089145 -315.7358 317.80691 271.19632 -389.85518 0 1594800 -389.85589 -389.85589 1.0910944 0.48064729 1.7203642 1.0722719 -389.85589 0 1594900 -389.8559 -389.8559 0.69257316 -0.62488405 -0.25384262 2.9564462 -389.8559 0 1595000 -389.8559 -389.8559 -0.40652147 -0.21147695 -0.86048106 -0.14760641 -389.8559 0 1595100 -389.8559 -389.8559 -0.06246205 0.39978646 -1.0959666 0.50879397 -389.8559 0 1595200 -389.8559 -389.8559 0.00033710271 0.00061056623 -0.00051196996 0.00091271184 -389.8559 0 1595300 -389.8559 -389.8559 0.00010942207 5.0761901e-05 -0.00027422046 0.00055172477 -389.8559 0 1595400 -389.8559 -389.8559 1.0041939e-05 2.0926926e-06 3.0859672e-05 -2.8265481e-06 -389.8559 0 1595500 -389.8559 -389.8559 7.5093452e-09 6.3735222e-09 -4.8524703e-08 6.4679217e-08 -389.8559 0 1595535 -389.8559 -389.8559 3.4112183e-09 4.0554582e-09 6.1218938e-09 5.6302953e-11 -389.8559 0 Loop time of 0.591179 on 1 procs for 799 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 = -389.855182876 -389.855902046 -389.855902046 Force two-norm initial, final = 0.639164 1.34868e-11 Force max component initial, final = 0.382899 7.37499e-12 Final line search alpha, max atom move = 1 7.37499e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49901 | 0.49901 | 0.49901 | 0.0 | 84.41 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 2.95 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 3.07 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.14 Other | | 0.05567 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595535 -389.80417 -389.80417 181.53808 -245.4835 311.0061 479.09166 -389.80417 0 1595600 -389.80594 -389.80594 5.236241 -4.5089411 11.222003 8.9956611 -389.80594 0 1595700 -389.80598 -389.80598 0.1418849 -4.2611008 5.1712157 -0.48446022 -389.80598 0 1595800 -389.80598 -389.80598 0.55107511 3.2564921 -3.1549129 1.5516461 -389.80598 0 1595900 -389.80598 -389.80598 0.0078967462 0.0098610786 0.0091879813 0.0046411787 -389.80598 0 1596000 -389.80598 -389.80598 -0.0012178965 -0.0017941127 -0.00094297722 -0.00091659952 -389.80598 0 1596100 -389.80598 -389.80598 -0.00011198729 -0.00023882242 -9.2523814e-05 -4.6156257e-06 -389.80598 0 1596200 -389.80598 -389.80598 -9.583695e-08 -3.8176674e-08 -3.0394183e-07 5.460765e-08 -389.80598 0 1596300 -389.80598 -389.80598 4.8427268e-09 -5.1750341e-09 3.1883371e-09 1.6514877e-08 -389.80598 0 1596321 -389.80598 -389.80598 -5.240924e-09 -1.3601535e-08 9.0012819e-09 -1.1122519e-08 -389.80598 0 Loop time of 0.592125 on 1 procs for 786 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 = -389.804174721 -389.805978509 -389.805978509 Force two-norm initial, final = 0.76692 2.75059e-11 Force max component initial, final = 0.577276 1.63955e-11 Final line search alpha, max atom move = 1 1.63955e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49602 | 0.49602 | 0.49602 | 0.0 | 83.77 Neigh | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.59 Comm | 0.018264 | 0.018264 | 0.018264 | 0.0 | 3.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.13 Other | | 0.05567 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1596321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596321 -389.74841 -389.74841 244.60077 -140.48725 286.54651 587.74307 -389.74841 0 1596400 -389.7509 -389.7509 -27.180421 -36.752534 -27.802899 -16.98583 -389.7509 0 1596500 -389.75093 -389.75093 0.37759787 0.28856402 0.35427122 0.48995837 -389.75093 0 1596600 -389.75093 -389.75093 0.36299065 1.3438931 -0.51328688 0.25836572 -389.75093 0 1596700 -389.75093 -389.75093 -0.28738895 -0.27642292 0.44693981 -1.0326837 -389.75093 0 1596800 -389.75093 -389.75093 -0.1811277 -0.41650784 -0.031387123 -0.095488137 -389.75093 0 1596900 -389.75093 -389.75093 -0.048580795 0.029901886 -0.1090005 -0.066643772 -389.75093 0 1597000 -389.75093 -389.75093 -0.12386333 -0.13048807 -0.11741093 -0.12369099 -389.75093 0 1597100 -389.75093 -389.75093 0.0045548432 0.0092686614 0.0018349402 0.002560928 -389.75093 0 1597200 -389.75093 -389.75093 0.00014901695 6.910215e-05 0.000142876 0.00023507271 -389.75093 0 1597300 -389.75093 -389.75093 2.659676e-05 1.0435652e-05 4.2920295e-05 2.6434332e-05 -389.75093 0 1597396 -389.75093 -389.75093 8.1828014e-10 -1.046607e-07 -1.5628352e-07 2.6339906e-07 -389.75093 0 Loop time of 0.841184 on 1 procs for 1075 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 = -389.74840759 -389.750934334 -389.750934334 Force two-norm initial, final = 0.828652 7.76192e-10 Force max component initial, final = 0.708342 3.17443e-10 Final line search alpha, max atom move = 1 3.17443e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70429 | 0.70429 | 0.70429 | 0.0 | 83.73 Neigh | 0.027299 | 0.027299 | 0.027299 | 0.0 | 3.25 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 3.13 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.13 Other | | 0.08192 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1597396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597396 -389.6982 -389.6982 278.06899 -17.008672 251.59908 599.61655 -389.6982 0 1597400 -389.69887 -389.69887 -372.3296 -712.31799 -702.6287 297.9579 -389.69887 0 1597500 -389.70078 -389.70078 -6.0639256 4.090779 9.1572239 -31.439779 -389.70078 0 1597600 -389.70079 -389.70079 0.19873125 2.8414251 -0.87877696 -1.3664544 -389.70079 0 1597700 -389.70079 -389.70079 1.3168525 2.2702625 -0.065445754 1.7457408 -389.70079 0 1597800 -389.70079 -389.70079 -0.037422333 0.037055246 -0.09588652 -0.053435726 -389.70079 0 1597900 -389.70079 -389.70079 -0.039585293 -0.23495444 -0.023220358 0.13941892 -389.70079 0 1598000 -389.70079 -389.70079 0.024257429 0.031657238 0.037447265 0.0036677829 -389.70079 0 1598100 -389.70079 -389.70079 0.00020973907 0.0020144931 0.015314257 -0.016699533 -389.70079 0 1598200 -389.70079 -389.70079 2.1708496e-06 1.9686724e-05 -1.6692783e-05 3.5186073e-06 -389.70079 0 1598300 -389.70079 -389.70079 -3.5757619e-08 -3.6546757e-08 1.5314594e-09 -7.2257558e-08 -389.70079 0 1598324 -389.70079 -389.70079 -8.2507073e-09 -1.4659699e-09 -1.1405868e-08 -1.1880284e-08 -389.70079 0 Loop time of 0.711463 on 1 procs for 928 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.698199779 -389.700786798 -389.700786798 Force two-norm initial, final = 0.807288 2.72538e-11 Force max component initial, final = 0.722861 1.43226e-11 Final line search alpha, max atom move = 1 1.43226e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58561 | 0.58561 | 0.58561 | 0.0 | 82.31 Neigh | 0.034935 | 0.034935 | 0.034935 | 0.0 | 4.91 Comm | 0.022753 | 0.022753 | 0.022753 | 0.0 | 3.20 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.06715 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1598324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598324 -389.66052 -389.66052 286.21627 97.203215 208.13983 553.30577 -389.66052 0 1598400 -389.66266 -389.66266 -0.32759773 -15.092046 4.743385 9.3658679 -389.66266 0 1598500 -389.66269 -389.66269 -0.013950577 -1.418157 1.0867445 0.28956073 -389.66269 0 1598600 -389.66269 -389.66269 1.2670831 1.0687124 0.79551276 1.9370243 -389.66269 0 1598700 -389.66269 -389.66269 -0.016427148 -0.15299864 -0.068493954 0.17221115 -389.66269 0 1598800 -389.66269 -389.66269 -0.005887696 0.00041833191 -0.047704273 0.029622853 -389.66269 0 1598900 -389.66269 -389.66269 -0.0034829684 -0.010235622 0.0026271036 -0.002840387 -389.66269 0 1599000 -389.66269 -389.66269 -0.00093743382 0.0022140201 0.0011568301 -0.0061831517 -389.66269 0 1599100 -389.66269 -389.66269 -1.5005439e-07 -1.0511555e-06 -1.049352e-06 1.6503443e-06 -389.66269 0 1599173 -389.66269 -389.66269 -5.7516869e-10 3.5254616e-09 -2.7978748e-09 -2.4530928e-09 -389.66269 0 Loop time of 0.641197 on 1 procs for 849 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 = -389.660523638 -389.662694391 -389.662694391 Force two-norm initial, final = 0.742364 1.37295e-11 Force max component initial, final = 0.667256 4.25272e-12 Final line search alpha, max atom move = 1 4.25272e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52707 | 0.52707 | 0.52707 | 0.0 | 82.20 Neigh | 0.034351 | 0.034351 | 0.034351 | 0.0 | 5.36 Comm | 0.020152 | 0.020152 | 0.020152 | 0.0 | 3.14 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.13 Other | | 0.05866 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599173 -389.63816 -389.63816 244.47093 126.08306 152.67613 454.65359 -389.63816 0 1599200 -389.63943 -389.63943 6.3316215 -3.2897081 4.2265694 18.058003 -389.63943 0 1599300 -389.63955 -389.63955 0.43867818 -8.499064 0.66293272 9.1521658 -389.63955 0 1599400 -389.63955 -389.63955 -0.054869126 -0.43168792 0.62260209 -0.35552155 -389.63955 0 1599500 -389.63955 -389.63955 0.33613306 0.37263828 0.61152157 0.02423933 -389.63955 0 1599600 -389.63955 -389.63955 -0.025506307 -0.091185223 -0.031459069 0.046125372 -389.63955 0 1599700 -389.63955 -389.63955 0.0045293928 0.024457372 0.0044252548 -0.015294448 -389.63955 0 1599800 -389.63955 -389.63955 0.0012845406 0.0020384507 0.00053785012 0.0012773211 -389.63955 0 1599900 -389.63955 -389.63955 5.6655629e-06 -0.00023413606 0.00023427741 1.6855339e-05 -389.63955 0 1600000 -389.63955 -389.63955 1.2423059e-09 3.2635454e-09 -1.5822875e-08 1.6286248e-08 -389.63955 0 1600100 -389.63955 -389.63955 -2.8094125e-09 -1.8018619e-09 2.1272654e-10 -6.8391021e-09 -389.63955 0 1600108 -389.63955 -389.63955 1.0911816e-08 1.5314047e-08 1.0185412e-08 7.2359885e-09 -389.63955 0 Loop time of 0.684384 on 1 procs for 935 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 = -389.638158657 -389.639554319 -389.639554319 Force two-norm initial, final = 0.612384 2.39269e-11 Force max component initial, final = 0.54848 1.84785e-11 Final line search alpha, max atom move = 1 1.84785e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56918 | 0.56918 | 0.56918 | 0.0 | 83.17 Neigh | 0.030195 | 0.030195 | 0.030195 | 0.0 | 4.41 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 3.11 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.0627 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1600108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600108 -389.62758 -389.62758 157.60003 58.75057 91.570094 322.47942 -389.62758 0 1600200 -389.62819 -389.62819 5.434766 12.050495 2.2581895 1.995613 -389.62819 0 1600300 -389.62819 -389.62819 -0.23828389 -1.4239055 0.24633074 0.46272303 -389.62819 0 1600400 -389.62819 -389.62819 -0.0037004636 0.013259355 0.0048579625 -0.029218708 -389.62819 0 1600500 -389.62819 -389.62819 9.826126e-05 -0.0036111811 -0.0032683803 0.0071743451 -389.62819 0 1600590 -389.62819 -389.62819 -7.1792249e-05 -6.2493991e-05 -7.6219905e-05 -7.6662851e-05 -389.62819 0 Loop time of 0.370447 on 1 procs for 482 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 = -389.627575458 -389.628186852 -389.628186852 Force two-norm initial, final = 0.418326 1.5085e-07 Force max component initial, final = 0.389147 9.25136e-08 Final line search alpha, max atom move = 1 9.25136e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30349 | 0.30349 | 0.30349 | 0.0 | 81.93 Neigh | 0.020793 | 0.020793 | 0.020793 | 0.0 | 5.61 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 3.18 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03383 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1600590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600590 -389.62214 -389.62214 85.72928 12.647687 41.757486 202.78267 -389.62214 0 1600600 -389.62226 -389.62226 28.744453 53.450418 63.982467 -31.199525 -389.62226 0 1600700 -389.62232 -389.62232 -3.9761808 -7.8656109 -1.9545097 -2.1084217 -389.62232 0 1600800 -389.62232 -389.62232 -0.10212222 -0.099700484 -0.15903881 -0.047627353 -389.62232 0 1600900 -389.62232 -389.62232 -0.0013939123 -0.0042778873 -0.0046680304 0.0047641807 -389.62232 0 1601000 -389.62232 -389.62232 -0.00010617016 -0.00026572127 -0.00032596118 0.00027317196 -389.62232 0 1601100 -389.62232 -389.62232 -1.0727724e-05 -1.3073506e-05 -8.1788062e-06 -1.0930861e-05 -389.62232 0 1601200 -389.62232 -389.62232 7.4957359e-09 2.7253562e-08 -5.5436275e-09 7.7727282e-10 -389.62232 0 1601266 -389.62232 -389.62232 -1.7694905e-09 -4.2977167e-09 -3.6159029e-09 2.6051481e-09 -389.62232 0 Loop time of 0.510526 on 1 procs for 676 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622143183 -389.622322916 -389.622322916 Force two-norm initial, final = 0.252622 9.93009e-12 Force max component initial, final = 0.244753 5.18778e-12 Final line search alpha, max atom move = 1 5.18778e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42856 | 0.42856 | 0.42856 | 0.0 | 83.95 Neigh | 0.01777 | 0.01777 | 0.01777 | 0.0 | 3.48 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 3.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.04783 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1601266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601266 -389.61918 -389.61918 42.604852 18.077192 2.4208819 107.31648 -389.61918 0 1601300 -389.61921 -389.61921 -0.95055451 -1.8435149 -2.6317096 1.623561 -389.61921 0 1601400 -389.61922 -389.61922 0.43916055 -0.18013811 0.62588721 0.87173255 -389.61922 0 1601500 -389.61922 -389.61922 0.00038922047 0.00087152303 -0.0010779245 0.0013740628 -389.61922 0 1601600 -389.61922 -389.61922 0.00011426536 0.00011823995 -0.00035350502 0.00057806116 -389.61922 0 1601700 -389.61922 -389.61922 3.4107433e-07 9.7435112e-08 6.6867229e-07 2.5711558e-07 -389.61922 0 1601767 -389.61922 -389.61922 3.6551972e-08 1.7033757e-08 6.4882629e-08 2.773953e-08 -389.61922 0 Loop time of 0.384659 on 1 procs for 501 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 = -389.619181209 -389.619221144 -389.619221144 Force two-norm initial, final = 0.132663 8.82023e-11 Force max component initial, final = 0.129542 7.83254e-11 Final line search alpha, max atom move = 1 7.83254e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32808 | 0.32808 | 0.32808 | 0.0 | 85.29 Neigh | 0.0072634 | 0.0072634 | 0.0072634 | 0.0 | 1.89 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 2.98 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.14 Other | | 0.03724 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1601767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601767 -389.62211 -389.62211 -11.238441 -12.960342 -40.669969 19.914988 -389.62211 0 1601800 -389.62223 -389.62223 -7.3769067 -9.998863 -1.9836555 -10.148202 -389.62223 0 1601900 -389.62223 -389.62223 -0.0074255618 -0.006071803 -0.0051037931 -0.011101089 -389.62223 0 1602000 -389.62223 -389.62223 -4.9347751e-06 3.4172798e-06 -3.8492079e-06 -1.4372397e-05 -389.62223 0 1602100 -389.62223 -389.62223 -2.2427753e-08 6.0602982e-09 -1.7616328e-07 1.0281972e-07 -389.62223 0 1602113 -389.62223 -389.62223 2.4407793e-07 3.7532833e-07 2.2733269e-07 1.2957276e-07 -389.62223 0 Loop time of 0.252433 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622109041 -389.62223053 -389.62223053 Force two-norm initial, final = 0.0785276 5.54622e-10 Force max component initial, final = 0.0490955 4.53082e-10 Final line search alpha, max atom move = 1 4.53082e-10 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21425 | 0.21425 | 0.21425 | 0.0 | 84.87 Neigh | 0.006391 | 0.006391 | 0.006391 | 0.0 | 2.53 Comm | 0.0076797 | 0.0076797 | 0.0076797 | 0.0 | 3.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.13 Other | | 0.02371 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602113 -389.63617 -389.63617 -65.109543 -61.193568 -87.457745 -46.677317 -389.63617 0 1602200 -389.63658 -389.63658 -1.0699634 -0.47152051 -0.088575108 -2.6497945 -389.63658 0 1602300 -389.63658 -389.63658 0.22115779 0.14370983 0.57747419 -0.057710663 -389.63658 0 1602400 -389.63658 -389.63658 0.021897854 -0.067491234 0.025584286 0.10760051 -389.63658 0 1602500 -389.63658 -389.63658 0.016447153 0.04478815 0.035480221 -0.030926911 -389.63658 0 1602600 -389.63658 -389.63658 0.00016291799 0.00092227049 0.00035852201 -0.00079203854 -389.63658 0 1602700 -389.63658 -389.63658 5.3267987e-06 2.7380553e-05 1.73059e-05 -2.8706057e-05 -389.63658 0 1602787 -389.63658 -389.63658 -1.0912309e-07 -6.6992268e-07 -6.1380777e-07 9.5636117e-07 -389.63658 0 Loop time of 0.492168 on 1 procs for 674 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.63616676 -389.636581226 -389.636581226 Force two-norm initial, final = 0.168589 3.61212e-09 Force max component initial, final = 0.105574 1.15438e-09 Final line search alpha, max atom move = 1 1.15438e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42064 | 0.42064 | 0.42064 | 0.0 | 85.47 Neigh | 0.0085027 | 0.0085027 | 0.0085027 | 0.0 | 1.73 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 3.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.13 Other | | 0.04737 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1602787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602787 -389.66275 -389.66275 -67.861361 -23.580402 -123.39896 -56.604727 -389.66275 0 1602800 -389.66337 -389.66337 7.7989504 17.129262 -2.7464684 9.0140576 -389.66337 0 1602900 -389.66341 -389.66341 -0.043560918 -0.089123318 -0.072537646 0.030978209 -389.66341 0 1603000 -389.66341 -389.66341 0.0022106548 0.0014087051 0.0016252045 0.0035980547 -389.66341 0 1603100 -389.66341 -389.66341 3.9322355e-06 -9.2439927e-05 6.577578e-05 3.8460854e-05 -389.66341 0 1603200 -389.66341 -389.66341 -1.8720196e-07 -2.376362e-07 -2.2646142e-07 -9.7508242e-08 -389.66341 0 1603269 -389.66341 -389.66341 -2.1076037e-09 -3.1351541e-09 4.0097927e-09 -7.1974496e-09 -389.66341 0 Loop time of 0.361782 on 1 procs for 482 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 = -389.662745451 -389.663410263 -389.663410263 Force two-norm initial, final = 0.203516 1.36039e-11 Force max component initial, final = 0.148944 8.6868e-12 Final line search alpha, max atom move = 1 8.6868e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30826 | 0.30826 | 0.30826 | 0.0 | 85.21 Neigh | 0.0065618 | 0.0065618 | 0.0065618 | 0.0 | 1.81 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03536 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1603269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603269 -389.69782 -389.69782 -29.2938 87.203099 -146.18224 -28.902257 -389.69782 0 1603300 -389.69853 -389.69853 7.9857491 4.3810207 16.060615 3.5156115 -389.69853 0 1603400 -389.69854 -389.69854 0.0086968494 2.1968309 -0.16578158 -2.0049588 -389.69854 0 1603500 -389.69854 -389.69854 1.0852229 2.3631637 -0.66715359 1.5596585 -389.69854 0 1603600 -389.69854 -389.69854 -0.20464576 -1.3585002 1.1143849 -0.36982202 -389.69854 0 1603700 -389.69854 -389.69854 -0.35664734 -0.39383791 -0.21923882 -0.4568653 -389.69854 0 1603800 -389.69854 -389.69854 -0.0062926024 -0.0071260084 -0.0081439486 -0.0036078504 -389.69854 0 1603900 -389.69854 -389.69854 -0.0011863351 0.00076165084 -0.010860522 0.0065398659 -389.69854 0 1603974 -389.69854 -389.69854 -2.1831299e-06 -0.00017069292 0.00019070865 -2.6565121e-05 -389.69854 0 Loop time of 0.523587 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.697817968 -389.698539833 -389.698539833 Force two-norm initial, final = 0.242234 8.97326e-07 Force max component initial, final = 0.176423 2.70188e-07 Final line search alpha, max atom move = 1 2.70188e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45172 | 0.45172 | 0.45172 | 0.0 | 86.27 Neigh | 0.0048101 | 0.0048101 | 0.0048101 | 0.0 | 0.92 Comm | 0.015561 | 0.015561 | 0.015561 | 0.0 | 2.97 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.05074 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1603974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603974 -389.73463 -389.73463 1.9282056 183.67286 -163.97454 -13.913704 -389.73463 0 1604000 -389.73527 -389.73527 -4.1564235 -1.5013919 -0.25527354 -10.712605 -389.73527 0 1604100 -389.73528 -389.73528 1.0073099 0.52347576 -0.14399364 2.6424475 -389.73528 0 1604200 -389.73528 -389.73528 0.34413302 0.68629976 0.60080875 -0.25470946 -389.73528 0 1604300 -389.73528 -389.73528 0.061583636 0.0028267581 0.0731592 0.10876495 -389.73528 0 1604400 -389.73528 -389.73528 5.7244908e-05 0.00063280186 -0.00098359222 0.00052252508 -389.73528 0 1604500 -389.73528 -389.73528 -2.9259565e-05 -4.2592203e-05 -6.3840364e-06 -3.8802456e-05 -389.73528 0 1604600 -389.73528 -389.73528 -1.2767791e-07 -1.2585505e-07 -9.4401926e-08 -1.6277676e-07 -389.73528 0 1604645 -389.73528 -389.73528 3.4385604e-09 -2.0682729e-08 -9.5851113e-09 4.0583522e-08 -389.73528 0 Loop time of 0.496824 on 1 procs for 671 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 = -389.734625504 -389.735277907 -389.735277907 Force two-norm initial, final = 0.31937 6.17244e-11 Force max component initial, final = 0.221654 4.89756e-11 Final line search alpha, max atom move = 1 4.89756e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42575 | 0.42575 | 0.42575 | 0.0 | 85.69 Neigh | 0.008007 | 0.008007 | 0.008007 | 0.0 | 1.61 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 2.98 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.04747 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1604645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604645 -389.76605 -389.76605 3.6848534 227.45121 -181.3412 -35.055446 -389.76605 0 1604700 -389.76653 -389.76653 -2.8590713 -3.539726 -1.3370653 -3.7004225 -389.76653 0 1604800 -389.76653 -389.76653 -0.31813897 -1.9512416 0.58519541 0.41162927 -389.76653 0 1604900 -389.76653 -389.76653 -0.028809272 -0.044879598 0.050945291 -0.092493508 -389.76653 0 1605000 -389.76653 -389.76653 0.0013033354 0.0012157406 0.0012435869 0.0014506789 -389.76653 0 1605037 -389.76653 -389.76653 -3.4919455e-05 -7.5837629e-05 -7.5298228e-05 4.637749e-05 -389.76653 0 Loop time of 0.285968 on 1 procs for 392 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 = -389.766046289 -389.7665327 -389.7665327 Force two-norm initial, final = 0.366125 2.73332e-07 Force max component initial, final = 0.274475 9.14992e-08 Final line search alpha, max atom move = 1 9.14992e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24034 | 0.24034 | 0.24034 | 0.0 | 84.05 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 3.61 Comm | 0.0087264 | 0.0087264 | 0.0087264 | 0.0 | 3.05 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.12 Other | | 0.02617 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1605037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605037 -389.78509 -389.78509 -14.286408 225.33273 -196.6253 -71.566655 -389.78509 0 1605100 -389.78533 -389.78533 3.4179087 -4.5154695 32.130654 -17.361458 -389.78533 0 1605200 -389.78534 -389.78534 -0.68204406 -0.75119017 0.087494828 -1.3824368 -389.78534 0 1605300 -389.78534 -389.78534 0.06222646 0.23140832 -0.046100469 0.0013715242 -389.78534 0 1605400 -389.78534 -389.78534 0.056323727 -0.075886377 0.12636946 0.11848809 -389.78534 0 1605500 -389.78534 -389.78534 -0.00012303419 -0.00022299836 -2.8877051e-06 -0.00014321649 -389.78534 0 1605600 -389.78534 -389.78534 -1.9878187e-06 9.8363582e-06 -3.048211e-05 1.4682296e-05 -389.78534 0 1605700 -389.78534 -389.78534 -9.8718398e-08 -1.5453291e-07 -9.2683063e-08 -4.8939219e-08 -389.78534 0 1605748 -389.78534 -389.78534 4.688848e-09 7.4469631e-09 4.7665537e-09 1.8530272e-09 -389.78534 0 Loop time of 0.534341 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.785093192 -389.78533869 -389.78533869 Force two-norm initial, final = 0.375572 1.17262e-11 Force max component initial, final = 0.271909 8.98432e-12 Final line search alpha, max atom move = 1 8.98432e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45616 | 0.45616 | 0.45616 | 0.0 | 85.37 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 2.02 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.14 Other | | 0.05083 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605748 -389.78482 -389.78482 -26.187266 196.48249 -203.48638 -71.557905 -389.78482 0 1605800 -389.78488 -389.78488 3.6445031 6.4131849 6.1926033 -1.6722788 -389.78488 0 1605900 -389.78488 -389.78488 1.2293292 -0.43781572 0.91641523 3.209388 -389.78488 0 1606000 -389.78488 -389.78488 -0.27435635 0.13818826 -0.21437371 -0.7468836 -389.78488 0 1606100 -389.78488 -389.78488 0.28744529 0.17474985 0.16413252 0.52345349 -389.78488 0 1606200 -389.78488 -389.78488 0.027493789 0.037162914 -0.071357733 0.11667619 -389.78488 0 1606300 -389.78488 -389.78488 0.0011908655 0.00066221881 0.00088334117 0.0020270366 -389.78488 0 1606329 -389.78488 -389.78488 -0.00052382734 -0.0017405142 -0.00053781714 0.00070684928 -389.78488 0 Loop time of 0.413369 on 1 procs for 581 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 = -389.784822951 -389.784878975 -389.784878975 Force two-norm initial, final = 0.352162 3.26176e-06 Force max component initial, final = 0.245535 2.09977e-06 Final line search alpha, max atom move = 1 2.09977e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35697 | 0.35697 | 0.35697 | 0.0 | 86.36 Neigh | 0.0056098 | 0.0056098 | 0.0056098 | 0.0 | 1.36 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 2.92 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.13 Other | | 0.03808 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1606329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606329 -389.75894 -389.75894 -7.6479379 156.24205 -193.6461 14.460242 -389.75894 0 1606400 -389.75927 -389.75927 -0.5373576 -0.66270022 -0.53662288 -0.41274969 -389.75927 0 1606500 -389.75927 -389.75927 -0.0056684404 0.074240407 0.26304767 -0.3542934 -389.75927 0 1606600 -389.75927 -389.75927 -0.016885197 -0.035157914 -0.0079762856 -0.0075213915 -389.75927 0 1606667 -389.75927 -389.75927 -0.00092476556 -0.0085175672 0.0048869712 0.00085629934 -389.75927 0 Loop time of 0.25305 on 1 procs for 338 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 = -389.758936407 -389.759271426 -389.759271426 Force two-norm initial, final = 0.311695 1.41579e-05 Force max component initial, final = 0.233652 1.02762e-05 Final line search alpha, max atom move = 1 1.02762e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21204 | 0.21204 | 0.21204 | 0.0 | 83.80 Neigh | 0.009949 | 0.009949 | 0.009949 | 0.0 | 3.93 Comm | 0.0077181 | 0.0077181 | 0.0077181 | 0.0 | 3.05 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.12 Other | | 0.02299 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606667 -389.70411 -389.70411 51.921628 115.76498 -161.57582 201.57572 -389.70411 0 1606700 -389.70575 -389.70575 5.8827384 1.1397455 2.4259158 14.082554 -389.70575 0 1606800 -389.7058 -389.7058 5.938171 24.077955 -3.2927229 -2.9707186 -389.7058 0 1606900 -389.7058 -389.7058 -0.67778841 0.27835613 -1.2019812 -1.1097402 -389.7058 0 1607000 -389.7058 -389.7058 0.37572191 -0.39567694 -0.038413864 1.5612565 -389.7058 0 1607100 -389.7058 -389.7058 0.12461459 0.029721303 0.20919134 0.13493113 -389.7058 0 1607200 -389.7058 -389.7058 0.016430528 0.013866573 0.04089075 -0.00546574 -389.7058 0 1607300 -389.7058 -389.7058 0.00045239868 -0.00095085983 0.00057105972 0.0017369961 -389.7058 0 1607400 -389.7058 -389.7058 -9.2510954e-07 -5.9912936e-07 -1.3134678e-06 -8.6273143e-07 -389.7058 0 1607500 -389.7058 -389.7058 5.8970564e-09 5.0099315e-09 9.4741801e-09 3.2070576e-09 -389.7058 0 1607529 -389.7058 -389.7058 -1.0305915e-08 -8.5458498e-09 -1.4270547e-08 -8.1013496e-09 -389.7058 0 Loop time of 0.661121 on 1 procs for 862 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 = -389.704111103 -389.705804313 -389.705804313 Force two-norm initial, final = 0.385646 2.33019e-11 Force max component initial, final = 0.243224 1.72226e-11 Final line search alpha, max atom move = 1 1.72226e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54283 | 0.54283 | 0.54283 | 0.0 | 82.11 Neigh | 0.036406 | 0.036406 | 0.036406 | 0.0 | 5.51 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06008 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1607529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607529 -389.62317 -389.62317 150.16859 90.713864 -108.66049 468.45241 -389.62317 0 1607600 -389.6275 -389.6275 -4.0354127 -2.5214988 -2.7052735 -6.8794658 -389.6275 0 1607700 -389.62753 -389.62753 -0.86285411 0.32643811 0.88313713 -3.7981376 -389.62753 0 1607800 -389.62754 -389.62754 -1.8811135 2.29516 -1.5944426 -6.3440579 -389.62754 0 1607900 -389.62754 -389.62754 0.047854975 0.024045177 0.079215224 0.040304525 -389.62754 0 1608000 -389.62754 -389.62754 -0.010218204 0.0055871016 -0.026538407 -0.0097033062 -389.62754 0 1608100 -389.62754 -389.62754 0.00011303171 0.00032427196 -0.00016419699 0.00017902016 -389.62754 0 1608200 -389.62754 -389.62754 6.1451616e-05 7.3342846e-06 -3.8567137e-08 0.00017705913 -389.62754 0 1608300 -389.62754 -389.62754 -2.653062e-08 -5.4719493e-08 3.6683472e-09 -2.8540714e-08 -389.62754 0 1608400 -389.62754 -389.62754 -4.8593838e-09 -1.0167232e-09 -1.1200084e-08 -2.3613446e-09 -389.62754 0 1608402 -389.62754 -389.62754 -5.3600323e-09 -6.8761787e-09 1.7894082e-10 -9.3828591e-09 -389.62754 0 Loop time of 0.672702 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 = -389.623167184 -389.627539651 -389.627539651 Force two-norm initial, final = 0.652476 1.49391e-11 Force max component initial, final = 0.565312 1.13226e-11 Final line search alpha, max atom move = 1 1.13226e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55353 | 0.55353 | 0.55353 | 0.0 | 82.28 Neigh | 0.035576 | 0.035576 | 0.035576 | 0.0 | 5.29 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 3.16 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.12 Other | | 0.06138 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1608402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608402 -389.52612 -389.52612 265.06462 89.546455 -47.370577 753.01799 -389.52612 0 1608500 -389.53383 -389.53383 2.8697865 4.3023421 0.18776507 4.1192522 -389.53383 0 1608600 -389.53388 -389.53388 -0.75093304 -0.92240582 -1.8732752 0.54288194 -389.53388 0 1608700 -389.53388 -389.53388 -0.087989298 0.1211285 -0.8159225 0.43082611 -389.53388 0 1608800 -389.53388 -389.53388 -0.5321881 -0.67841096 -0.69475973 -0.22339361 -389.53388 0 1608900 -389.53388 -389.53388 0.0015832529 0.038392708 0.0093306586 -0.042973608 -389.53388 0 1608977 -389.53388 -389.53388 -0.013180481 -0.018223523 -0.010505954 -0.010811966 -389.53388 0 Loop time of 0.477793 on 1 procs for 575 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 = -389.526115851 -389.533883107 -389.533883107 Force two-norm initial, final = 0.984179 3.75313e-05 Force max component initial, final = 0.908974 2.20087e-05 Final line search alpha, max atom move = 1 2.20087e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3833 | 0.3833 | 0.3833 | 0.0 | 80.22 Neigh | 0.035097 | 0.035097 | 0.035097 | 0.0 | 7.35 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 3.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.12 Other | | 0.04334 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1608977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608977 -389.42663 -389.42663 341.8637 82.732975 -4.7407455 947.59886 -389.42663 0 1609000 -389.43558 -389.43558 -48.59642 48.588372 -29.90851 -164.46912 -389.43558 0 1609100 -389.43672 -389.43672 -45.477598 -1.823479 -56.385925 -78.223389 -389.43672 0 1609200 -389.43674 -389.43674 -1.2604639 -1.0284501 -2.3659079 -0.38703364 -389.43674 0 1609300 -389.43674 -389.43674 0.51121712 1.6245986 1.6820472 -1.7729944 -389.43674 0 1609400 -389.43674 -389.43674 0.014905527 0.14490116 -0.28276143 0.18257686 -389.43674 0 1609500 -389.43674 -389.43674 0.0010588085 0.0074653608 -0.0017121811 -0.0025767541 -389.43674 0 1609600 -389.43674 -389.43674 3.7426799e-05 -3.8163242e-05 0.00019046216 -4.0018519e-05 -389.43674 0 1609629 -389.43674 -389.43674 -3.6417439e-05 -0.00011468344 1.8738992e-06 3.55722e-06 -389.43674 0 Loop time of 0.525002 on 1 procs for 652 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426627779 -389.436744277 -389.436744277 Force two-norm initial, final = 1.21565 1.46286e-07 Force max component initial, final = 1.14439 1.38586e-07 Final line search alpha, max atom move = 1 1.38586e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41834 | 0.41834 | 0.41834 | 0.0 | 79.68 Neigh | 0.042623 | 0.042623 | 0.042623 | 0.0 | 8.12 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 3.21 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04643 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609629 -389.33395 -389.33395 336.243 26.919563 0.19072178 981.61873 -389.33395 0 1609700 -389.34383 -389.34383 3.4710455 17.37927 -13.587764 6.6216307 -389.34383 0 1609800 -389.34399 -389.34399 -0.67028336 -0.71638061 -0.72590449 -0.56856499 -389.34399 0 1609900 -389.34399 -389.34399 -2.0620486 -1.4655625 -2.5542839 -2.1662995 -389.34399 0 1610000 -389.34399 -389.34399 0.34566498 1.0432856 0.1560007 -0.1622914 -389.34399 0 1610100 -389.34399 -389.34399 5.8850749e-05 0.001052725 0.0016626422 -0.0025388149 -389.34399 0 1610200 -389.34399 -389.34399 0.00017704167 0.0002195197 0.00013651507 0.00017509023 -389.34399 0 1610300 -389.34399 -389.34399 3.8401621e-09 1.0000675e-06 6.0502562e-07 -1.5935726e-06 -389.34399 0 1610375 -389.34399 -389.34399 5.1718185e-09 7.6682293e-09 1.5897763e-08 -8.0505367e-09 -389.34399 0 Loop time of 0.558238 on 1 procs for 746 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333945734 -389.343991458 -389.343991458 Force two-norm initial, final = 1.25046 3.32461e-11 Force max component initial, final = 1.18617 1.92205e-11 Final line search alpha, max atom move = 1 1.92205e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45857 | 0.45857 | 0.45857 | 0.0 | 82.15 Neigh | 0.031472 | 0.031472 | 0.031472 | 0.0 | 5.64 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 3.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.04965 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610375 -389.24946 -389.24946 282.53405 -56.360248 -9.7416046 913.70402 -389.24946 0 1610400 -389.25709 -389.25709 25.081828 19.26056 39.258738 16.726185 -389.25709 0 1610500 -389.258 -389.258 -0.73785583 1.8804715 6.6172478 -10.711287 -389.258 0 1610600 -389.25802 -389.25802 0.79048195 1.5201938 0.15815209 0.69309995 -389.25802 0 1610700 -389.25802 -389.25802 0.0075645683 -0.010984717 -0.014032215 0.047710637 -389.25802 0 1610800 -389.25802 -389.25802 8.7394119e-05 0.00029001386 0.00015515408 -0.00018298558 -389.25802 0 1610900 -389.25802 -389.25802 4.5206881e-05 5.2705245e-05 3.447491e-05 4.8440487e-05 -389.25802 0 1611000 -389.25802 -389.25802 3.1336666e-07 -6.8121784e-07 1.1748436e-06 4.4647423e-07 -389.25802 0 1611100 -389.25802 -389.25802 5.8422883e-09 7.0366326e-09 -2.2616104e-08 3.3106336e-08 -389.25802 0 1611122 -389.25802 -389.25802 4.5144151e-09 5.0985289e-09 4.429826e-09 4.0148903e-09 -389.25802 0 Loop time of 0.543058 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249455741 -389.258023595 -389.258023595 Force two-norm initial, final = 1.16557 1.27267e-11 Force max component initial, final = 1.10474 6.16807e-12 Final line search alpha, max atom move = 1 6.16807e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44665 | 0.44665 | 0.44665 | 0.0 | 82.25 Neigh | 0.030344 | 0.030344 | 0.030344 | 0.0 | 5.59 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 3.11 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.04839 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611122 -389.17207 -389.17207 228.3981 -124.6869 -10.672458 820.55366 -389.17207 0 1611200 -389.17885 -389.17885 4.6687899 -14.97745 18.534561 10.449258 -389.17885 0 1611300 -389.17897 -389.17897 0.8367699 -0.93262815 3.9581242 -0.51518639 -389.17897 0 1611400 -389.17897 -389.17897 -0.04529515 -0.15441468 -0.087673421 0.10620265 -389.17897 0 1611500 -389.17897 -389.17897 -0.020154637 -0.10611768 -0.075725165 0.12137893 -389.17897 0 1611600 -389.17897 -389.17897 0.079937389 0.10067938 0.18730789 -0.048175101 -389.17897 0 1611700 -389.17897 -389.17897 -0.0043539646 0.00097842087 -0.0082425824 -0.0057977323 -389.17897 0 1611800 -389.17897 -389.17897 -0.0012426795 0.0052772519 -0.010047097 0.0010418069 -389.17897 0 1611900 -389.17897 -389.17897 1.6301674e-06 -7.6903892e-06 1.0926599e-05 1.654292e-06 -389.17897 0 1612000 -389.17897 -389.17897 1.2058422e-09 -1.3850301e-08 3.3970465e-09 1.4070781e-08 -389.17897 0 1612100 -389.17897 -389.17897 2.5649029e-08 1.9404305e-08 1.7227159e-08 4.0315622e-08 -389.17897 0 1612118 -389.17897 -389.17897 -3.6379964e-09 -1.1775088e-08 8.7895522e-09 -7.9284534e-09 -389.17897 0 Loop time of 0.789654 on 1 procs for 996 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172069727 -389.178972564 -389.178972564 Force two-norm initial, final = 1.05594 2.06417e-11 Force max component initial, final = 0.992606 1.42517e-11 Final line search alpha, max atom move = 1 1.42517e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64746 | 0.64746 | 0.64746 | 0.0 | 81.99 Neigh | 0.042372 | 0.042372 | 0.042372 | 0.0 | 5.37 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 3.25 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.13 Other | | 0.07293 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612118 -389.10156 -389.10156 197.64293 -141.2137 4.4400429 729.70245 -389.10156 0 1612200 -389.10696 -389.10696 1.5668959 -2.5161192 6.7467573 0.4700496 -389.10696 0 1612300 -389.10704 -389.10704 0.58110353 -0.25754865 3.332939 -1.3320798 -389.10704 0 1612400 -389.10704 -389.10704 0.578162 0.72081808 -1.2118919 2.2255598 -389.10704 0 1612500 -389.10704 -389.10704 -0.54423052 -0.81411618 -0.5906133 -0.22796207 -389.10704 0 1612600 -389.10704 -389.10704 -0.00016249716 0.0021305751 0.0006532791 -0.0032713457 -389.10704 0 1612700 -389.10704 -389.10704 -1.5457647e-06 1.9487047e-07 4.1535014e-06 -8.9856658e-06 -389.10704 0 1612800 -389.10704 -389.10704 -5.2523395e-08 -6.0143248e-08 -2.7497267e-08 -6.9929672e-08 -389.10704 0 1612900 -389.10704 -389.10704 4.8555677e-08 1.6024125e-08 1.0260341e-07 2.70395e-08 -389.10704 0 1613000 -389.10704 -389.10704 4.3579858e-09 1.4315266e-09 9.380608e-09 2.2618226e-09 -389.10704 0 1613011 -389.10704 -389.10704 -1.5540695e-09 4.8512599e-10 -1.5700354e-09 -3.5772991e-09 -389.10704 0 Loop time of 0.662723 on 1 procs for 893 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.101557628 -389.107039454 -389.107039454 Force two-norm initial, final = 0.944588 8.27921e-12 Force max component initial, final = 0.883085 4.32906e-12 Final line search alpha, max atom move = 1 4.32906e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54561 | 0.54561 | 0.54561 | 0.0 | 82.33 Neigh | 0.035501 | 0.035501 | 0.035501 | 0.0 | 5.36 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 3.14 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.0598 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1613011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613011 -389.03939 -389.03939 192.51146 -95.549042 27.570512 645.5129 -389.03939 0 1613100 -389.04368 -389.04368 3.0159583 10.326723 0.57248926 -1.8513369 -389.04368 0 1613200 -389.04371 -389.04371 -1.4956598 -6.1287601 1.4507327 0.19104791 -389.04371 0 1613300 -389.04371 -389.04371 2.0244492 0.76830514 2.1684455 3.136597 -389.04371 0 1613400 -389.04371 -389.04371 -0.1691015 -0.013746264 -0.21674094 -0.27681729 -389.04371 0 1613500 -389.04371 -389.04371 -0.06209655 -0.063298841 0.0044423913 -0.1274332 -389.04371 0 1613600 -389.04371 -389.04371 -0.010024363 -0.021856459 0.005331825 -0.013548456 -389.04371 0 1613700 -389.04371 -389.04371 -0.00085937883 5.2503544e-05 -0.0021059357 -0.00052470434 -389.04371 0 1613800 -389.04371 -389.04371 -3.1318134e-06 -9.5964024e-06 4.7183005e-06 -4.5173383e-06 -389.04371 0 1613895 -389.04371 -389.04371 4.9703266e-09 -4.0505986e-08 7.0444666e-08 -1.50277e-08 -389.04371 0 Loop time of 0.674829 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03938675 -389.043711196 -389.043711196 Force two-norm initial, final = 0.82992 1.00548e-10 Force max component initial, final = 0.781505 8.53134e-11 Final line search alpha, max atom move = 1 8.53134e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55826 | 0.55826 | 0.55826 | 0.0 | 82.73 Neigh | 0.032037 | 0.032037 | 0.032037 | 0.0 | 4.75 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.14 Other | | 0.06226 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1613895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613895 -388.98776 -388.98776 191.79121 -23.643178 41.324753 557.69207 -388.98776 0 1613900 -388.98978 -388.98978 -349.73134 -355.58773 -301.58501 -392.02127 -388.98978 0 1614000 -388.99101 -388.99101 4.0113725 -1.837311 8.436989 5.4344395 -388.99101 0 1614100 -388.99104 -388.99104 -0.069438331 0.47913728 0.20527995 -0.89273222 -388.99104 0 1614200 -388.99104 -388.99104 0.36477383 0.31298832 -0.14728088 0.92861405 -388.99104 0 1614300 -388.99104 -388.99104 0.065202801 0.14581909 0.04587918 0.0039101373 -388.99104 0 1614400 -388.99104 -388.99104 0.12018945 -0.18331005 0.28413249 0.25974591 -388.99104 0 1614500 -388.99104 -388.99104 0.0098853715 0.10866871 -0.017390862 -0.061621736 -388.99104 0 1614600 -388.99104 -388.99104 -0.018893532 -0.034589737 -0.040317223 0.018226364 -388.99104 0 1614700 -388.99104 -388.99104 -0.012855607 -0.013935872 -0.018432372 -0.0061985775 -388.99104 0 1614800 -388.99104 -388.99104 -0.00019738768 -0.00021213081 -0.00025858308 -0.00012144916 -388.99104 0 1614900 -388.99104 -388.99104 -0.00011004318 -0.00027707378 -9.8938067e-05 4.5882294e-05 -388.99104 0 1615000 -388.99104 -388.99104 -4.6238563e-08 -3.9696444e-08 1.4319382e-07 -2.4221306e-07 -388.99104 0 1615044 -388.99104 -388.99104 -8.7380364e-08 -1.0839985e-07 -8.2616949e-08 -7.1124287e-08 -388.99104 0 Loop time of 0.850025 on 1 procs for 1149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987755233 -388.991039025 -388.991039025 Force two-norm initial, final = 0.711057 1.89516e-10 Force max component initial, final = 0.675441 1.31338e-10 Final line search alpha, max atom move = 1 1.31338e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70902 | 0.70902 | 0.70902 | 0.0 | 83.41 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 3.79 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 3.16 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.13 Other | | 0.08067 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 85 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 : 1615044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615044 -388.94844 -388.94844 183.08269 46.846922 40.327846 462.07331 -388.94844 0 1615100 -388.95068 -388.95068 1.695686 -2.2298203 3.6999431 3.6169353 -388.95068 0 1615200 -388.95076 -388.95076 -1.8056444 -2.8846268 -0.9304157 -1.6018908 -388.95076 0 1615300 -388.95076 -388.95076 0.68461812 1.0727864 -0.34957743 1.3306454 -388.95076 0 1615400 -388.95076 -388.95076 0.26295536 -0.29637756 -0.10625623 1.1914999 -388.95076 0 1615500 -388.95076 -388.95076 0.018918824 0.014967305 0.027214809 0.014574358 -388.95076 0 1615600 -388.95076 -388.95076 0.0041257521 0.0040046009 -0.00043991653 0.008812572 -388.95076 0 1615700 -388.95076 -388.95076 0.0097592637 0.0092497825 0.011608731 0.0084192771 -388.95076 0 1615732 -388.95076 -388.95076 0.014929381 -0.0034433778 0.037874205 0.010357317 -388.95076 0 Loop time of 0.512135 on 1 procs for 688 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 = -388.948444154 -388.950761558 -388.950761558 Force two-norm initial, final = 0.591349 4.84522e-05 Force max component initial, final = 0.559844 4.59033e-05 Final line search alpha, max atom move = 1 4.59033e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42137 | 0.42137 | 0.42137 | 0.0 | 82.28 Neigh | 0.026393 | 0.026393 | 0.026393 | 0.0 | 5.15 Comm | 0.016254 | 0.016254 | 0.016254 | 0.0 | 3.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04731 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1615732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615732 -388.92238 -388.92238 163.35156 101.43044 29.952776 358.67146 -388.92238 0 1615800 -388.92376 -388.92376 -3.8725931 -24.267398 18.581148 -5.931529 -388.92376 0 1615900 -388.92382 -388.92382 -3.922706 -1.1165341 -10.226129 -0.42545524 -388.92382 0 1616000 -388.92382 -388.92382 -0.42338104 -0.45791711 0.51718743 -1.3294134 -388.92382 0 1616100 -388.92382 -388.92382 -0.37668649 -0.26188783 -1.2090526 0.34088097 -388.92382 0 1616200 -388.92382 -388.92382 -0.10004313 -0.12504259 0.057256533 -0.23234332 -388.92382 0 1616300 -388.92382 -388.92382 -0.0088565367 -0.018299928 0.013507046 -0.021776728 -388.92382 0 1616400 -388.92382 -388.92382 -0.0014906399 0.0021635373 -0.0021112253 -0.0045242316 -388.92382 0 1616500 -388.92382 -388.92382 3.5790418e-06 -4.9952785e-05 5.8936539e-05 1.7533709e-06 -388.92382 0 1616502 -388.92382 -388.92382 4.1223879e-07 9.4158903e-07 7.1417334e-07 -4.1904601e-07 -388.92382 0 Loop time of 0.584373 on 1 procs for 770 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92237731 -388.923823859 -388.923823859 Force two-norm initial, final = 0.472598 2.05365e-08 Force max component initial, final = 0.434718 4.70595e-09 Final line search alpha, max atom move = 1 4.70595e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48067 | 0.48067 | 0.48067 | 0.0 | 82.25 Neigh | 0.030968 | 0.030968 | 0.030968 | 0.0 | 5.30 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 3.17 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.13 Other | | 0.0533 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616502 -388.90883 -388.90883 127.73881 120.56473 18.196139 244.45556 -388.90883 0 1616600 -388.90953 -388.90953 -1.75664 -2.3849703 -1.1932948 -1.6916551 -388.90953 0 1616700 -388.90953 -388.90953 -0.10648296 0.066563513 -0.15871289 -0.22729951 -388.90953 0 1616800 -388.90953 -388.90953 -0.0076924344 -0.022860739 0.033203351 -0.033419916 -388.90953 0 1616900 -388.90953 -388.90953 5.9281536e-05 -0.0031653876 0.0014370681 0.0019061641 -388.90953 0 1617000 -388.90953 -388.90953 -3.5965343e-07 -3.1020528e-07 -3.1378793e-07 -4.5496708e-07 -388.90953 0 1617093 -388.90953 -388.90953 -3.4696776e-09 -7.4088079e-09 -1.2447724e-08 9.4474997e-09 -388.90953 0 Loop time of 0.468217 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 = -388.90883363 -388.909528876 -388.909528876 Force two-norm initial, final = 0.343287 2.55283e-11 Force max component initial, final = 0.296378 1.50952e-11 Final line search alpha, max atom move = 1 1.50952e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38837 | 0.38837 | 0.38837 | 0.0 | 82.95 Neigh | 0.020031 | 0.020031 | 0.020031 | 0.0 | 4.28 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 3.14 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04442 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1617093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617093 -388.90423 -388.90423 64.052113 70.852403 4.6737023 116.63024 -388.90423 0 1617100 -388.90433 -388.90433 0.61670302 -4.1260992 -1.1759526 7.1521608 -388.90433 0 1617200 -388.90439 -388.90439 0.16995826 -2.8965481 -1.7172153 5.1236382 -388.90439 0 1617300 -388.90439 -388.90439 -0.22911904 -1.1280672 1.2191213 -0.77841126 -388.90439 0 1617400 -388.90439 -388.90439 -0.70596237 0.24592294 -1.4413569 -0.92245317 -388.90439 0 1617500 -388.90439 -388.90439 -0.013416125 -0.0032153006 -0.0076102934 -0.029422781 -388.90439 0 1617600 -388.90439 -388.90439 -0.00089059967 -0.0012844304 -0.0011109584 -0.00027641024 -388.90439 0 1617700 -388.90439 -388.90439 -2.8877007e-05 -4.8939024e-05 -0.00015230286 0.00011461086 -388.90439 0 1617800 -388.90439 -388.90439 -4.0436531e-07 1.7361666e-07 -7.6607719e-07 -6.2063539e-07 -388.90439 0 1617841 -388.90439 -388.90439 4.899833e-06 6.5210917e-06 6.7089511e-06 1.469456e-06 -388.90439 0 Loop time of 0.543517 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 = -388.904233065 -388.904394328 -388.904394328 Force two-norm initial, final = 0.17095 1.15775e-08 Force max component initial, final = 0.141436 8.13684e-09 Final line search alpha, max atom move = 1 8.13684e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45995 | 0.45995 | 0.45995 | 0.0 | 84.63 Neigh | 0.015328 | 0.015328 | 0.015328 | 0.0 | 2.82 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 3.03 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.13 Other | | 0.05094 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1617841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617841 -388.90484 -388.90484 -4.6833373 3.5454192 -10.790397 -6.8050343 -388.90484 0 1617900 -388.90484 -388.90484 0.0089703265 -0.04774553 0.087769571 -0.013113062 -388.90484 0 1618000 -388.90484 -388.90484 0.0012591748 0.0027655881 0.001938406 -0.0009264698 -388.90484 0 1618100 -388.90484 -388.90484 0.00053714081 0.00067455344 0.00059462678 0.00034224222 -388.90484 0 1618200 -388.90484 -388.90484 -4.183882e-08 4.8175235e-07 -6.6506458e-07 5.779577e-08 -388.90484 0 1618300 -388.90484 -388.90484 -8.242257e-10 -2.714254e-09 -5.3345553e-09 5.5761322e-09 -388.90484 0 1618301 -388.90484 -388.90484 -1.0124379e-09 1.228923e-09 5.3079169e-09 -9.5741537e-09 -388.90484 0 Loop time of 0.333694 on 1 procs for 460 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.904839334 -388.904840482 -388.904840482 Force two-norm initial, final = 0.0165443 1.74028e-11 Force max component initial, final = 0.0130869 1.16117e-11 Final line search alpha, max atom move = 1 1.16117e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28994 | 0.28994 | 0.28994 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 3.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.03311 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618301 -388.91112 -388.91112 -71.964012 -59.127811 -26.337969 -130.42626 -388.91112 0 1618400 -388.91134 -388.91134 3.2140788 7.4325191 -0.69713445 2.9068517 -388.91134 0 1618500 -388.91134 -388.91134 0.078668296 0.0089539839 -0.24057091 0.46762181 -388.91134 0 1618600 -388.91134 -388.91134 0.016001302 0.18823141 -0.49625961 0.35603211 -388.91134 0 1618700 -388.91134 -388.91134 7.4755146e-07 0.00027044336 -0.00017195544 -9.6245267e-05 -388.91134 0 1618800 -388.91134 -388.91134 3.9641962e-08 -3.5086873e-05 -2.2921642e-05 5.812744e-05 -388.91134 0 1618900 -388.91134 -388.91134 -1.224139e-07 -6.1973226e-07 -4.3937827e-07 6.9186882e-07 -388.91134 0 1618994 -388.91134 -388.91134 3.5842773e-09 1.5872268e-08 1.3882157e-08 -1.9001593e-08 -388.91134 0 Loop time of 0.506782 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 = -388.911121879 -388.911343093 -388.911343093 Force two-norm initial, final = 0.183334 3.499e-11 Force max component initial, final = 0.158183 2.30445e-11 Final line search alpha, max atom move = 1 2.30445e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41754 | 0.41754 | 0.41754 | 0.0 | 82.39 Neigh | 0.025734 | 0.025734 | 0.025734 | 0.0 | 5.08 Comm | 0.016036 | 0.016036 | 0.016036 | 0.0 | 3.16 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.13 Other | | 0.04673 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1618994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618994 -388.92707 -388.92707 -131.78792 -98.655432 -39.446557 -257.26178 -388.92707 0 1619000 -388.92755 -388.92755 17.788381 26.0084 16.694141 10.662602 -388.92755 0 1619100 -388.92787 -388.92787 3.4880072 8.9593469 12.831704 -11.327029 -388.92787 0 1619200 -388.92789 -388.92789 -0.16803806 -0.042298892 0.13503066 -0.59684596 -388.92789 0 1619300 -388.92789 -388.92789 0.013653321 0.35661798 -0.59916484 0.28350682 -388.92789 0 1619400 -388.92789 -388.92789 0.041994207 0.040330858 0.12638974 -0.040737979 -388.92789 0 1619500 -388.92789 -388.92789 0.0077931763 0.036694039 -0.023343381 0.010028872 -388.92789 0 1619600 -388.92789 -388.92789 0.00030119535 -0.0002083525 9.276187e-05 0.0010191767 -388.92789 0 1619700 -388.92789 -388.92789 -4.6702392e-06 -4.8055892e-06 -4.9148339e-06 -4.2902945e-06 -388.92789 0 1619800 -388.92789 -388.92789 -3.7594474e-07 -3.8447405e-07 -4.2707488e-07 -3.162853e-07 -388.92789 0 1619900 -388.92789 -388.92789 -2.3051133e-09 2.4038649e-09 -5.944015e-09 -3.3751898e-09 -388.92789 0 1619953 -388.92789 -388.92789 5.1448482e-09 -2.3977635e-09 1.8688519e-08 -8.5621115e-10 -388.92789 0 Loop time of 0.696037 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 = -388.927069182 -388.927885867 -388.927885867 Force two-norm initial, final = 0.350247 2.81951e-11 Force max component initial, final = 0.311968 2.2657e-11 Final line search alpha, max atom move = 1 2.2657e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58077 | 0.58077 | 0.58077 | 0.0 | 83.44 Neigh | 0.0266 | 0.0266 | 0.0266 | 0.0 | 3.82 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.19 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.0654 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1619953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619953 -388.95594 -388.95594 -166.41707 -79.683022 -50.093981 -369.4742 -388.95594 0 1620000 -388.95743 -388.95743 12.536629 30.42855 36.039192 -28.857853 -388.95743 0 1620100 -388.95754 -388.95754 -0.41470246 0.005223145 -0.67703524 -0.57229527 -388.95754 0 1620200 -388.95754 -388.95754 0.094105991 -0.017737739 0.95153564 -0.65147993 -388.95754 0 1620300 -388.95754 -388.95754 0.033711928 0.033456445 0.020467744 0.047211595 -388.95754 0 1620400 -388.95754 -388.95754 0.00034551819 0.00049837225 0.00018019134 0.00035799098 -388.95754 0 1620500 -388.95754 -388.95754 1.0915119e-07 1.4830378e-07 3.1929658e-07 -1.4014679e-07 -388.95754 0 1620600 -388.95754 -388.95754 -4.6779974e-10 2.2043932e-08 9.4090047e-09 -3.2856336e-08 -388.95754 0 1620604 -388.95754 -388.95754 -1.4293069e-08 1.0048767e-08 -7.3042121e-08 2.0114147e-08 -388.95754 0 Loop time of 0.506033 on 1 procs for 651 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955936861 -388.957539191 -388.957539191 Force two-norm initial, final = 0.480909 9.41495e-11 Force max component initial, final = 0.447927 8.85245e-11 Final line search alpha, max atom move = 1 8.85245e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41324 | 0.41324 | 0.41324 | 0.0 | 81.66 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 5.30 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 3.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.04812 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620604 -388.99785 -388.99785 -176.46127 -21.652662 -58.703889 -449.02725 -388.99785 0 1620700 -389.00015 -389.00015 26.411257 35.410021 40.40382 3.4199291 -389.00015 0 1620800 -389.00021 -389.00021 -1.9405218 -0.48955494 -2.859988 -2.4720224 -389.00021 0 1620900 -389.00021 -389.00021 -1.6116812 -3.6125233 -0.1187298 -1.1037905 -389.00021 0 1621000 -389.00021 -389.00021 0.66980259 0.90256429 0.50485252 0.60199096 -389.00021 0 1621100 -389.00021 -389.00021 -0.09275143 -0.047575709 -0.11449037 -0.11618821 -389.00021 0 1621200 -389.00021 -389.00021 0.00053479734 -0.005775735 0.0012025774 0.0061775496 -389.00021 0 1621300 -389.00021 -389.00021 0.00014119491 0.002353243 0.00091441746 -0.0028440757 -389.00021 0 1621389 -389.00021 -389.00021 1.1654428e-05 9.5342352e-06 1.0053695e-05 1.5375353e-05 -389.00021 0 Loop time of 0.583284 on 1 procs for 785 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 = -388.997852919 -389.00021283 -389.00021283 Force two-norm initial, final = 0.574187 2.53731e-08 Force max component initial, final = 0.544194 1.86331e-08 Final line search alpha, max atom move = 1 1.86331e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47151 | 0.47151 | 0.47151 | 0.0 | 80.84 Neigh | 0.03856 | 0.03856 | 0.03856 | 0.0 | 6.61 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.25 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.12 Other | | 0.05344 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1621389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621389 -389.0508 -389.0508 -169.77545 54.478839 -57.856173 -505.94902 -389.0508 0 1621400 -389.05322 -389.05322 -89.196426 -54.017182 -196.69433 -16.877768 -389.05322 0 1621500 -389.05385 -389.05385 -6.5064067 -2.5052025 -2.3201204 -14.693897 -389.05385 0 1621600 -389.05387 -389.05387 -0.79764649 0.067941121 -2.0021091 -0.45877144 -389.05387 0 1621700 -389.05387 -389.05387 -0.59263073 -0.68296679 -0.91700173 -0.17792368 -389.05387 0 1621800 -389.05387 -389.05387 0.01739445 0.036262919 0.033540958 -0.017620525 -389.05387 0 1621900 -389.05387 -389.05387 -0.010991068 -0.0094316092 -0.014519468 -0.009022126 -389.05387 0 1622000 -389.05387 -389.05387 9.7338891e-05 0.0001278335 8.9974875e-05 7.42083e-05 -389.05387 0 1622100 -389.05387 -389.05387 9.1925004e-07 1.067156e-05 -8.7638334e-06 8.5002377e-07 -389.05387 0 1622200 -389.05387 -389.05387 2.647908e-08 -4.5152054e-08 3.3439114e-08 9.115018e-08 -389.05387 0 1622207 -389.05387 -389.05387 -1.0049194e-07 -1.1671782e-07 -5.2341251e-08 -1.3241675e-07 -389.05387 0 Loop time of 0.619706 on 1 procs for 818 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 = -389.05079629 -389.05386737 -389.05386737 Force two-norm initial, final = 0.650831 2.23997e-10 Force max component initial, final = 0.612966 1.60422e-10 Final line search alpha, max atom move = 1 1.60422e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4923 | 0.4923 | 0.4923 | 0.0 | 79.44 Neigh | 0.050272 | 0.050272 | 0.050272 | 0.0 | 8.11 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 3.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.05549 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 145 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 : 1622207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622207 -389.11185 -389.11185 -165.99831 119.88201 -44.744581 -573.13234 -389.11185 0 1622300 -389.11571 -389.11571 -58.427389 -15.081719 -167.04403 6.8435769 -389.11571 0 1622400 -389.11579 -389.11579 0.90447344 0.11220406 1.9409735 0.66024277 -389.11579 0 1622500 -389.11579 -389.11579 0.12733958 0.15644273 -0.049581326 0.27515733 -389.11579 0 1622600 -389.11579 -389.11579 0.0413133 0.08585769 0.013322083 0.024760128 -389.11579 0 1622700 -389.11579 -389.11579 -0.00099338011 -0.0024235639 -0.0021019225 0.0015453461 -389.11579 0 1622800 -389.11579 -389.11579 -4.4550262e-05 2.4854729e-06 -3.6126456e-05 -0.0001000098 -389.11579 0 1622900 -389.11579 -389.11579 1.4100856e-05 2.113191e-05 1.5594295e-05 5.5763641e-06 -389.11579 0 1623000 -389.11579 -389.11579 1.2629452e-08 1.545896e-08 5.0824648e-09 1.734693e-08 -389.11579 0 1623071 -389.11579 -389.11579 -5.8601884e-09 -4.8955609e-09 -5.6731088e-09 -7.0118957e-09 -389.11579 0 Loop time of 0.644891 on 1 procs for 864 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 = -389.111845938 -389.115791377 -389.115791377 Force two-norm initial, final = 0.745685 1.86912e-11 Force max component initial, final = 0.694122 8.49226e-12 Final line search alpha, max atom move = 1 8.49226e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52661 | 0.52661 | 0.52661 | 0.0 | 81.66 Neigh | 0.037014 | 0.037014 | 0.037014 | 0.0 | 5.74 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.05971 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1623071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623071 -389.1789 -389.1789 -193.79585 139.93866 -25.160926 -696.16527 -389.1789 0 1623100 -389.18377 -389.18377 -64.429104 -84.543622 -51.691379 -57.05231 -389.18377 0 1623200 -389.18434 -389.18434 3.3032173 -1.0417857 -4.8922856 15.843723 -389.18434 0 1623300 -389.18436 -389.18436 -0.027652792 -1.6538368 0.65437656 0.91650185 -389.18436 0 1623400 -389.18436 -389.18436 -1.8570057 -2.254193 -3.1163129 -0.20051119 -389.18436 0 1623500 -389.18436 -389.18436 -0.11694445 0.13765185 -0.015657679 -0.47282753 -389.18436 0 1623600 -389.18436 -389.18436 -0.027107618 0.00034198924 -0.034833963 -0.046830879 -389.18436 0 1623700 -389.18436 -389.18436 -0.031673361 -0.10173368 0.0015614238 0.0051521775 -389.18436 0 1623800 -389.18436 -389.18436 0.0055646851 0.0063754817 -3.6011211e-05 0.010354585 -389.18436 0 1623900 -389.18436 -389.18436 -0.002475211 0.0029169999 0.002108407 -0.01245104 -389.18436 0 1624000 -389.18436 -389.18436 -4.6803496e-06 2.9628542e-05 -6.1386165e-06 -3.7530974e-05 -389.18436 0 1624100 -389.18436 -389.18436 -1.1246471e-07 6.8154025e-07 2.354785e-06 -3.3737194e-06 -389.18436 0 1624146 -389.18436 -389.18436 -7.2227457e-08 -1.7226106e-07 9.0316983e-08 -1.3473829e-07 -389.18436 0 Loop time of 0.818766 on 1 procs for 1075 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178903895 -389.184356933 -389.184356933 Force two-norm initial, final = 0.89714 3.38583e-10 Force max component initial, final = 0.842833 2.08439e-10 Final line search alpha, max atom move = 1 2.08439e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67527 | 0.67527 | 0.67527 | 0.0 | 82.47 Neigh | 0.039811 | 0.039811 | 0.039811 | 0.0 | 4.86 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 3.17 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Other | | 0.07648 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624146 -389.25301 -389.25301 -275.21436 85.595241 -15.776753 -895.46157 -389.25301 0 1624200 -389.26069 -389.26069 -59.030884 -119.4143 -51.726928 -5.95142 -389.26069 0 1624300 -389.26123 -389.26123 18.02206 18.216578 -25.488974 61.338577 -389.26123 0 1624400 -389.26125 -389.26125 2.5093091 2.717471 4.4385335 0.3719227 -389.26125 0 1624500 -389.26125 -389.26125 -1.021034 -0.24413827 -1.6584171 -1.1605465 -389.26125 0 1624600 -389.26125 -389.26125 -0.0017685642 -0.049338583 0.0042229975 0.039809892 -389.26125 0 1624700 -389.26125 -389.26125 0.0012064217 -0.0044846298 -0.013769072 0.021872967 -389.26125 0 1624800 -389.26125 -389.26125 0.0010652596 -0.0014717498 4.3783784e-06 0.0046631503 -389.26125 0 1624881 -389.26125 -389.26125 0.0002432506 0.00027079136 0.00027959254 0.00017936789 -389.26125 0 Loop time of 0.621578 on 1 procs for 735 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253012852 -389.261248617 -389.261248617 Force two-norm initial, final = 1.12792 5.19007e-07 Force max component initial, final = 1.08366 3.38182e-07 Final line search alpha, max atom move = 1 3.38182e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46684 | 0.46684 | 0.46684 | 0.0 | 75.11 Neigh | 0.078056 | 0.078056 | 0.078056 | 0.0 | 12.56 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 3.51 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.05398 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 220 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624881 -389.33947 -389.33947 -379.82275 -11.593486 -22.244302 -1105.6305 -389.33947 0 1624900 -389.34906 -389.34906 166.73624 -72.312835 450.61696 121.9046 -389.34906 0 1625000 -389.35119 -389.35119 1.4949238 2.5304314 1.5559882 0.39835179 -389.35119 0 1625100 -389.35123 -389.35123 -1.9067064 -2.7607109 -0.49851539 -2.460893 -389.35123 0 1625200 -389.35123 -389.35123 0.28762385 0.13807472 0.15555646 0.56924038 -389.35123 0 1625300 -389.35123 -389.35123 0.022192754 0.11596441 0.026919195 -0.076305339 -389.35123 0 1625400 -389.35123 -389.35123 0.002987502 0.0052584408 0.0034655289 0.00023853626 -389.35123 0 1625500 -389.35123 -389.35123 -6.5650416e-06 0.00026679658 2.5819687e-05 -0.0003123114 -389.35123 0 1625600 -389.35123 -389.35123 3.5653308e-06 5.4033444e-05 6.1646172e-05 -0.00010498362 -389.35123 0 1625700 -389.35123 -389.35123 2.2877613e-08 -6.9418736e-08 1.534545e-07 -1.540293e-08 -389.35123 0 1625800 -389.35123 -389.35123 6.7071037e-08 7.9512602e-08 8.0296059e-08 4.1404449e-08 -389.35123 0 1625844 -389.35123 -389.35123 4.4496704e-09 2.4695162e-09 4.6379751e-08 -3.5500255e-08 -389.35123 0 Loop time of 0.75925 on 1 procs for 963 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339466757 -389.351231352 -389.351231352 Force two-norm initial, final = 1.38023 7.31397e-11 Force max component initial, final = 1.33722 5.60556e-11 Final line search alpha, max atom move = 1 5.60556e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 82.98 Neigh | 0.030885 | 0.030885 | 0.030885 | 0.0 | 4.07 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 3.15 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.13 Other | | 0.07325 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 86 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 : 1625844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625844 -389.44268 -389.44268 -452.75137 -100.03303 -34.425303 -1223.7958 -389.44268 0 1625900 -389.45569 -389.45569 84.869452 -109.43514 176.88409 187.1594 -389.45569 0 1626000 -389.45651 -389.45651 19.317949 26.723451 5.2544846 25.975911 -389.45651 0 1626100 -389.45655 -389.45655 -0.31602927 -0.77774367 0.92396 -1.0943041 -389.45655 0 1626200 -389.45655 -389.45655 0.015263183 0.47198295 0.30012506 -0.72631846 -389.45655 0 1626300 -389.45655 -389.45655 0.00043804502 0.0038316407 -0.0058778759 0.0033603703 -389.45655 0 1626366 -389.45655 -389.45655 0.0036731205 0.022391184 0.007671261 -0.019043084 -389.45655 0 Loop time of 0.417888 on 1 procs for 522 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442675001 -389.45655078 -389.45655078 Force two-norm initial, final = 1.53196 3.87141e-05 Force max component initial, final = 1.479 2.70366e-05 Final line search alpha, max atom move = 1 2.70366e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31342 | 0.31342 | 0.31342 | 0.0 | 75.00 Neigh | 0.053693 | 0.053693 | 0.053693 | 0.0 | 12.85 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 3.54 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.11 Other | | 0.03542 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 156 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 : 1626366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626366 -389.55912 -389.55912 -471.2488 -159.9021 -27.515943 -1226.3283 -389.55912 0 1626400 -389.57124 -389.57124 -12.382557 -46.155223 17.929306 -8.9217546 -389.57124 0 1626500 -389.57273 -389.57273 0.5525661 5.6452026 1.714638 -5.7021423 -389.57273 0 1626600 -389.57274 -389.57274 0.56685057 -0.55364712 1.7340836 0.52011522 -389.57274 0 1626700 -389.57274 -389.57274 -0.01850472 0.31408501 0.97995804 -1.3495572 -389.57274 0 1626800 -389.57274 -389.57274 -0.014327995 0.013687172 -0.020603882 -0.036067275 -389.57274 0 1626900 -389.57274 -389.57274 -1.2317024e-05 -2.0787856e-05 3.1592174e-05 -4.7755391e-05 -389.57274 0 1627000 -389.57274 -389.57274 -6.2025671e-06 -1.8766286e-05 1.0705079e-05 -1.0546495e-05 -389.57274 0 1627100 -389.57274 -389.57274 -6.3454698e-12 -2.0709832e-08 -1.0539072e-08 3.1229867e-08 -389.57274 0 1627132 -389.57274 -389.57274 6.4785349e-09 1.2128344e-08 -1.568959e-09 8.8762201e-09 -389.57274 0 Loop time of 0.569177 on 1 procs for 766 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 = -389.559119993 -389.572740833 -389.572740833 Force two-norm initial, final = 1.54452 1.91212e-11 Force max component initial, final = 1.48084 1.46334e-11 Final line search alpha, max atom move = 1 1.46334e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4682 | 0.4682 | 0.4682 | 0.0 | 82.26 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 4.79 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.20 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05464 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1627132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627132 -389.67741 -389.67741 -427.02916 -188.14277 23.609307 -1116.554 -389.67741 0 1627200 -389.68806 -389.68806 10.749682 6.0897372 12.521121 13.638186 -389.68806 0 1627300 -389.68845 -389.68845 0.2092129 -1.2926168 0.74824304 1.1720125 -389.68845 0 1627400 -389.68845 -389.68845 1.3025782 0.79608321 0.018342832 3.0933087 -389.68845 0 1627500 -389.68845 -389.68845 0.046271088 0.76698558 -1.4653914 0.83721906 -389.68845 0 1627600 -389.68845 -389.68845 -0.013830559 0.28753407 -0.022544757 -0.30648099 -389.68845 0 1627700 -389.68845 -389.68845 -0.016166927 0.43383812 -0.12516401 -0.35717489 -389.68845 0 1627800 -389.68845 -389.68845 -0.085841683 0.10994686 -0.15522346 -0.21224844 -389.68845 0 1627900 -389.68845 -389.68845 0.0025987606 0.0028912315 0.0025105237 0.0023945267 -389.68845 0 1628000 -389.68845 -389.68845 5.8946035e-06 -6.7687382e-05 0.00017320386 -8.7832663e-05 -389.68845 0 1628100 -389.68845 -389.68845 2.0800935e-07 3.1682741e-07 5.9348508e-08 2.4785213e-07 -389.68845 0 1628200 -389.68845 -389.68845 4.7532353e-09 6.0673066e-09 6.8842471e-09 1.3081521e-09 -389.68845 0 1628253 -389.68845 -389.68845 1.8054436e-09 -1.0747785e-09 2.0941861e-09 4.3969231e-09 -389.68845 0 Loop time of 0.815294 on 1 procs for 1121 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 = -389.677406263 -389.688451528 -389.688451528 Force two-norm initial, final = 1.41609 6.35815e-12 Force max component initial, final = 1.34724 5.30552e-12 Final line search alpha, max atom move = 1 5.30552e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66874 | 0.66874 | 0.66874 | 0.0 | 82.02 Neigh | 0.042735 | 0.042735 | 0.042735 | 0.0 | 5.24 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 3.24 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.12 Other | | 0.07624 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1628253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628253 -389.78128 -389.78128 -339.41547 -216.92607 104.34669 -905.66703 -389.78128 0 1628300 -389.78801 -389.78801 -10.879854 3.8200004 -45.301587 8.8420242 -389.78801 0 1628400 -389.78838 -389.78838 -5.643955 21.506666 -1.9699554 -36.468576 -389.78838 0 1628500 -389.78839 -389.78839 1.8956096 1.315966 0.6766434 3.6942194 -389.78839 0 1628600 -389.78839 -389.78839 0.85828328 1.1008451 -0.067892199 1.5418969 -389.78839 0 1628700 -389.78839 -389.78839 -0.4543243 -0.55824471 -0.54601549 -0.2587127 -389.78839 0 1628800 -389.78839 -389.78839 0.061408938 0.12225386 -0.013950079 0.075923031 -389.78839 0 1628900 -389.78839 -389.78839 0.020089896 0.021851029 0.051494816 -0.013076156 -389.78839 0 1629000 -389.78839 -389.78839 -4.9012496e-05 -0.0014708209 -0.0024764915 0.0038002749 -389.78839 0 1629100 -389.78839 -389.78839 -3.0287341e-05 -2.1602276e-05 -3.4407269e-05 -3.4852478e-05 -389.78839 0 1629200 -389.78839 -389.78839 -2.7030757e-08 -3.0084754e-08 -2.7148664e-08 -2.3858853e-08 -389.78839 0 1629253 -389.78839 -389.78839 -6.8186378e-10 1.3266525e-09 1.7402853e-09 -5.1125291e-09 -389.78839 0 Loop time of 0.777295 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.781275278 -389.7883895 -389.7883895 Force two-norm initial, final = 1.17185 1.99694e-11 Force max component initial, final = 1.09211 6.16536e-12 Final line search alpha, max atom move = 1 6.16536e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62765 | 0.62765 | 0.62765 | 0.0 | 80.75 Neigh | 0.050735 | 0.050735 | 0.050735 | 0.0 | 6.53 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.26 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.12 Other | | 0.07245 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 136 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 : 1629253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629253 -389.85551 -389.85551 -235.14487 -263.94001 186.76611 -628.26071 -389.85551 0 1629300 -389.85861 -389.85861 24.241702 37.741421 9.5089749 25.47471 -389.85861 0 1629400 -389.8588 -389.8588 0.69883992 -1.9615479 1.1996963 2.8583714 -389.8588 0 1629500 -389.85881 -389.85881 0.19939679 1.5733171 -0.10558081 -0.86954593 -389.85881 0 1629600 -389.85881 -389.85881 -0.19446058 -0.30445462 -0.42554364 0.14661651 -389.85881 0 1629700 -389.85881 -389.85881 0.000951753 -0.0048399064 -0.0082820395 0.015977205 -389.85881 0 1629749 -389.85881 -389.85881 -0.00290662 -0.0022208576 -0.0033683889 -0.0031306133 -389.85881 0 Loop time of 0.375437 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.855505886 -389.858808546 -389.858808546 Force two-norm initial, final = 0.878673 6.21426e-06 Force max component initial, final = 0.75726 4.05825e-06 Final line search alpha, max atom move = 1 4.05825e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29128 | 0.29128 | 0.29128 | 0.0 | 77.58 Neigh | 0.038026 | 0.038026 | 0.038026 | 0.0 | 10.13 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 3.41 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.16 Other | | 0.03263 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 106 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 : 1629749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629749 -389.89118 -389.89118 -124.60287 -313.41901 255.66295 -316.05254 -389.89118 0 1629800 -389.89195 -389.89195 2.7791863 18.358946 5.6138271 -15.635214 -389.89195 0 1629900 -389.89199 -389.89199 -0.91118637 -8.4424966 -0.85455169 6.5634891 -389.89199 0 1630000 -389.89199 -389.89199 1.0599361 1.7578719 1.4079354 0.014001167 -389.89199 0 1630100 -389.89199 -389.89199 -0.091594315 -0.095813733 -0.22520086 0.046231646 -389.89199 0 1630200 -389.89199 -389.89199 0.091235184 0.30531775 -0.075637217 0.044025021 -389.89199 0 1630300 -389.89199 -389.89199 0.051471178 -0.024325962 -0.025953347 0.20469284 -389.89199 0 1630400 -389.89199 -389.89199 0.012469675 0.064832327 -0.03421897 0.0067956691 -389.89199 0 1630500 -389.89199 -389.89199 -0.00022758712 0.0015002547 -0.001106306 -0.0010767102 -389.89199 0 1630600 -389.89199 -389.89199 -3.3280119e-06 -9.6091152e-06 -9.5069234e-06 9.1320029e-06 -389.89199 0 1630700 -389.89199 -389.89199 -1.8415946e-08 2.5833844e-08 -4.2407785e-09 -7.6840904e-08 -389.89199 0 1630790 -389.89199 -389.89199 -1.2202917e-08 -1.9687537e-08 -1.2548056e-08 -4.373157e-09 -389.89199 0 Loop time of 0.731485 on 1 procs for 1041 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 = -389.891181127 -389.891991218 -389.891991218 Force two-norm initial, final = 0.627053 3.68993e-11 Force max component initial, final = 0.380842 2.37247e-11 Final line search alpha, max atom move = 1 2.37247e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61156 | 0.61156 | 0.61156 | 0.0 | 83.61 Neigh | 0.027381 | 0.027381 | 0.027381 | 0.0 | 3.74 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 3.14 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.12 Other | | 0.0685 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1630790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630790 -389.88827 -389.88827 -14.062091 -337.66636 300.38265 -4.9025572 -389.88827 0 1630800 -389.88837 -389.88837 -2.8028213 -8.5731529 0.033646548 0.13104253 -389.88837 0 1630900 -389.88837 -389.88837 0.0036409501 0.0094980061 0.0025341401 -0.001109296 -389.88837 0 1631000 -389.88837 -389.88837 0.00038650384 0.00054949264 0.00035161748 0.00025840142 -389.88837 0 1631100 -389.88837 -389.88837 5.5714717e-05 9.878633e-05 9.1703252e-06 5.9187495e-05 -389.88837 0 1631141 -389.88837 -389.88837 3.938511e-06 5.9722768e-06 1.684672e-06 4.1585844e-06 -389.88837 0 Loop time of 0.252157 on 1 procs for 351 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 = -389.888270281 -389.888365341 -389.888365341 Force two-norm initial, final = 0.544639 1.09106e-08 Force max component initial, final = 0.406831 7.19725e-09 Final line search alpha, max atom move = 1 7.19725e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21923 | 0.21923 | 0.21923 | 0.0 | 86.94 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.25 Comm | 0.0073631 | 0.0073631 | 0.0073631 | 0.0 | 2.92 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.03 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.13 Other | | 0.02454 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1631141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631141 -389.91706 -389.91706 -93.299092 -17.801783 -6.3867648 -255.70873 -389.91706 0 1631200 -389.91757 -389.91757 3.2806635 -5.8084606 8.8234718 6.8269792 -389.91757 0 1631300 -389.91758 -389.91758 -1.5021002 -1.3800437 -0.8941507 -2.2321062 -389.91758 0 1631400 -389.91758 -389.91758 -0.24807387 -0.98054125 0.18326673 0.053052909 -389.91758 0 1631500 -389.91758 -389.91758 -0.068198611 -0.090917588 -0.020349211 -0.093329034 -389.91758 0 1631600 -389.91758 -389.91758 0.0020974525 -0.0012890535 0.020078652 -0.01249724 -389.91758 0 1631700 -389.91758 -389.91758 0.0036184244 0.0044527757 0.0046130501 0.0017894473 -389.91758 0 1631800 -389.91758 -389.91758 6.30388e-05 0.00035110442 0.00013479254 -0.00029678056 -389.91758 0 1631900 -389.91758 -389.91758 -5.8513167e-09 -1.9563179e-08 1.6569584e-09 3.5227063e-10 -389.91758 0 1632000 -389.91758 -389.91758 -2.4902774e-09 -9.2544847e-09 -1.1054338e-09 2.8890863e-09 -389.91758 0 1632028 -389.91758 -389.91758 -8.0291885e-10 1.1430458e-09 -4.5485445e-09 9.9674224e-10 -389.91758 0 Loop time of 0.676718 on 1 procs for 887 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 = -389.917059944 -389.917580073 -389.917580073 Force two-norm initial, final = 0.321394 7.37631e-12 Force max component initial, final = 0.308082 5.4795e-12 Final line search alpha, max atom move = 1 5.4795e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56735 | 0.56735 | 0.56735 | 0.0 | 83.84 Neigh | 0.023197 | 0.023197 | 0.023197 | 0.0 | 3.43 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 3.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.06429 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1632028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632028 -389.88931 -389.88931 85.810074 -328.63079 344.87741 241.1836 -389.88931 0 1632100 -389.88986 -389.88986 -0.55171283 -7.244893 3.4854787 2.1042758 -389.88986 0 1632200 -389.88987 -389.88987 1.0032432 1.8766468 0.92890928 0.20417362 -389.88987 0 1632300 -389.88987 -389.88987 -0.10110866 0.3968041 -0.27028332 -0.42984677 -389.88987 0 1632400 -389.88987 -389.88987 -0.010293299 0.012168716 -0.023882224 -0.019166391 -389.88987 0 1632500 -389.88987 -389.88987 -1.9882989e-05 0.00074992526 -0.0038313519 0.0030217777 -389.88987 0 1632600 -389.88987 -389.88987 -3.694594e-07 -8.5046897e-06 -5.4005345e-06 1.2796846e-05 -389.88987 0 1632700 -389.88987 -389.88987 4.0742483e-08 -1.1143895e-08 4.7980745e-08 8.5390597e-08 -389.88987 0 1632800 -389.88987 -389.88987 3.3312871e-10 9.2254853e-09 -1.1573342e-08 3.3472424e-09 -389.88987 0 1632818 -389.88987 -389.88987 4.3455933e-09 2.2938149e-09 9.6957776e-09 1.0471872e-09 -389.88987 0 Loop time of 0.599739 on 1 procs for 790 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 = -389.88930757 -389.88986957 -389.88986957 Force two-norm initial, final = 0.649047 2.17729e-11 Force max component initial, final = 0.415473 1.16789e-11 Final line search alpha, max atom move = 1 1.16789e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51026 | 0.51026 | 0.51026 | 0.0 | 85.08 Neigh | 0.012117 | 0.012117 | 0.012117 | 0.0 | 2.02 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 3.02 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.13 Other | | 0.05831 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632818 -389.84136 -389.84136 178.20068 -260.98648 337.27163 458.3169 -389.84136 0 1632900 -389.84293 -389.84293 11.951046 22.496806 -32.641607 45.997939 -389.84293 0 1633000 -389.84295 -389.84295 -0.11262046 0.25514611 -0.25582312 -0.33718437 -389.84295 0 1633100 -389.84295 -389.84295 -0.004734088 -0.0045690311 -0.0036074354 -0.0060257976 -389.84295 0 1633200 -389.84295 -389.84295 -4.2683696e-05 -0.007150871 0.004584486 0.0024383339 -389.84295 0 1633300 -389.84295 -389.84295 -1.5085529e-08 -6.9637529e-07 -5.872869e-07 1.2384056e-06 -389.84295 0 1633381 -389.84295 -389.84295 -3.3107952e-08 -1.3125027e-08 -5.0315538e-08 -3.5883292e-08 -389.84295 0 Loop time of 0.450626 on 1 procs for 563 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 = -389.84135715 -389.842952622 -389.842952622 Force two-norm initial, final = 0.769556 8.53609e-11 Force max component initial, final = 0.552183 6.0622e-11 Final line search alpha, max atom move = 1 6.0622e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36513 | 0.36513 | 0.36513 | 0.0 | 81.03 Neigh | 0.028681 | 0.028681 | 0.028681 | 0.0 | 6.36 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 3.21 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04167 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1633381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633381 -389.78692 -389.78692 244.30929 -155.48197 310.21742 578.19242 -389.78692 0 1633400 -389.78897 -389.78897 63.473544 -28.993601 73.354908 146.05932 -389.78897 0 1633500 -389.78928 -389.78928 -3.2345966 -6.0584461 -3.215484 -0.42985975 -389.78928 0 1633600 -389.78929 -389.78929 4.7299919 1.30575 2.7346282 10.149597 -389.78929 0 1633700 -389.78929 -389.78929 -0.13479576 -0.34986202 0.26667464 -0.32119991 -389.78929 0 1633800 -389.78929 -389.78929 0.013522927 -0.0049590883 -0.009731041 0.055258909 -389.78929 0 1633900 -389.78929 -389.78929 0.0044648534 -0.013292448 0.016559816 0.010127193 -389.78929 0 1634000 -389.78929 -389.78929 -4.1660506e-06 5.3268448e-05 -2.8700974e-05 -3.7065626e-05 -389.78929 0 1634059 -389.78929 -389.78929 0.00025164086 0.00013696298 0.0004137018 0.00020425781 -389.78929 0 Loop time of 0.542037 on 1 procs for 678 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.786924184 -389.789288971 -389.789288971 Force two-norm initial, final = 0.833342 5.81888e-07 Force max component initial, final = 0.696746 4.98613e-07 Final line search alpha, max atom move = 1 4.98613e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44127 | 0.44127 | 0.44127 | 0.0 | 81.41 Neigh | 0.031833 | 0.031833 | 0.031833 | 0.0 | 5.87 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 3.22 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.13 Other | | 0.05068 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634059 -389.73685 -389.73685 280.64251 -28.5304 271.95724 598.50068 -389.73685 0 1634100 -389.73921 -389.73921 -20.971213 -16.411995 -39.044291 -7.4573535 -389.73921 0 1634200 -389.73934 -389.73934 5.9216873 2.2252996 -2.3027361 17.842498 -389.73934 0 1634300 -389.73934 -389.73934 -3.5790996 0.68590746 -6.9289188 -4.4942876 -389.73934 0 1634400 -389.73934 -389.73934 -0.3243502 -0.13993868 -0.55870164 -0.27441028 -389.73934 0 1634500 -389.73934 -389.73934 0.0030277635 0.0082055933 -0.00046590912 0.0013436063 -389.73934 0 1634600 -389.73934 -389.73934 1.5437997e-05 -0.0001972668 0.00032922229 -8.564149e-05 -389.73934 0 1634700 -389.73934 -389.73934 3.1474147e-07 -2.7831892e-06 2.4108304e-06 1.3165832e-06 -389.73934 0 1634800 -389.73934 -389.73934 -6.2281911e-10 6.2810665e-09 -1.1755337e-08 3.6058133e-09 -389.73934 0 1634900 -389.73934 -389.73934 -3.5427127e-10 -1.5096082e-09 1.4685036e-09 -1.0217092e-09 -389.73934 0 1634912 -389.73934 -389.73934 1.7730429e-09 2.3884576e-09 1.0054032e-09 1.925268e-09 -389.73934 0 Loop time of 0.631274 on 1 procs for 853 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 = -389.736847631 -389.739342324 -389.739342324 Force two-norm initial, final = 0.815011 4.15065e-12 Force max component initial, final = 0.721419 2.87999e-12 Final line search alpha, max atom move = 1 2.87999e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51982 | 0.51982 | 0.51982 | 0.0 | 82.34 Neigh | 0.032089 | 0.032089 | 0.032089 | 0.0 | 5.08 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.18 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.13 Other | | 0.05833 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1634912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634912 -389.69865 -389.69865 293.8021 97.194784 225.9541 558.25741 -389.69865 0 1635000 -389.70077 -389.70077 5.9112775 20.489689 -20.115278 17.359422 -389.70077 0 1635100 -389.70079 -389.70079 -0.43692295 -2.3883543 0.42832888 0.64925657 -389.70079 0 1635200 -389.70079 -389.70079 0.54398525 -1.8791155 1.8099018 1.7011694 -389.70079 0 1635300 -389.70079 -389.70079 -0.21347108 -0.016458566 -0.55159823 -0.07235644 -389.70079 0 1635400 -389.70079 -389.70079 -0.021887217 -0.016164663 -0.017950693 -0.031546293 -389.70079 0 1635500 -389.70079 -389.70079 -0.0018499695 -0.0018721303 -0.0017493374 -0.0019284406 -389.70079 0 1635544 -389.70079 -389.70079 -2.3625303e-05 -3.751363e-05 -4.0139619e-05 6.777341e-06 -389.70079 0 Loop time of 0.502623 on 1 procs for 632 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 = -389.698645857 -389.700792469 -389.700792469 Force two-norm initial, final = 0.754809 1.48906e-07 Force max component initial, final = 0.673131 4.84158e-08 Final line search alpha, max atom move = 1 4.84158e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3962 | 0.3962 | 0.3962 | 0.0 | 78.83 Neigh | 0.04453 | 0.04453 | 0.04453 | 0.0 | 8.86 Comm | 0.016612 | 0.016612 | 0.016612 | 0.0 | 3.31 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04458 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1635544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635544 -389.67581 -389.67581 258.14916 141.37714 168.63519 464.43516 -389.67581 0 1635600 -389.67715 -389.67715 -14.845468 -57.442452 22.506072 -9.6000238 -389.67715 0 1635700 -389.67723 -389.67723 0.68284887 0.76967274 0.21003573 1.0688381 -389.67723 0 1635800 -389.67723 -389.67723 -0.068609853 1.1666389 -0.76703755 -0.60543091 -389.67723 0 1635900 -389.67723 -389.67723 -1.0037046 -1.0152375 -1.6434443 -0.35243182 -389.67723 0 1636000 -389.67723 -389.67723 -0.029696391 -0.057311949 -0.0022293329 -0.02954789 -389.67723 0 1636100 -389.67723 -389.67723 -0.0046201917 0.019334442 -0.02487901 -0.008316007 -389.67723 0 1636200 -389.67723 -389.67723 -0.0077771452 -0.012929358 -0.0031329639 -0.0072691139 -389.67723 0 1636300 -389.67723 -389.67723 0.00017414381 -0.00020263891 0.0006121901 0.00011288024 -389.67723 0 1636400 -389.67723 -389.67723 6.401373e-08 1.4886546e-07 1.5188773e-07 -1.0871199e-07 -389.67723 0 1636500 -389.67723 -389.67723 3.3388473e-08 4.7408595e-08 4.2354777e-08 1.0402049e-08 -389.67723 0 1636513 -389.67723 -389.67723 -1.8629344e-08 4.0859644e-09 -4.9576688e-08 -1.0397307e-08 -389.67723 0 Loop time of 0.728823 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 = -389.675810515 -389.677230983 -389.677230983 Force two-norm initial, final = 0.633769 6.25865e-11 Force max component initial, final = 0.560199 5.98184e-11 Final line search alpha, max atom move = 1 5.98184e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61055 | 0.61055 | 0.61055 | 0.0 | 83.77 Neigh | 0.026718 | 0.026718 | 0.026718 | 0.0 | 3.67 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 3.07 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.13 Other | | 0.06802 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1636513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636513 -389.66502 -389.66502 169.55894 74.025478 103.36558 331.28577 -389.66502 0 1636600 -389.66564 -389.66564 4.9678215 18.96267 10.421988 -14.481194 -389.66564 0 1636700 -389.66565 -389.66565 0.29477827 -0.87040049 -1.1778737 2.932609 -389.66565 0 1636800 -389.66565 -389.66565 0.11521388 -0.15244967 0.32824049 0.16985081 -389.66565 0 1636900 -389.66565 -389.66565 -0.019231826 0.0039714594 -0.044565239 -0.017101699 -389.66565 0 1636950 -389.66565 -389.66565 0.00047268061 0.0047733068 -0.007865206 0.0045099411 -389.66565 0 Loop time of 0.323714 on 1 procs for 437 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 = -389.665017289 -389.665647779 -389.665647779 Force two-norm initial, final = 0.435706 1.311e-05 Force max component initial, final = 0.399718 9.49193e-06 Final line search alpha, max atom move = 1 9.49193e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26335 | 0.26335 | 0.26335 | 0.0 | 81.35 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 6.47 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.23 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.12 Other | | 0.0285 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1636950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636950 -389.65895 -389.65895 89.165541 13.992564 46.49746 207.0066 -389.65895 0 1637000 -389.65912 -389.65912 -2.4784768 -4.1531155 -1.6981738 -1.584141 -389.65912 0 1637100 -389.65913 -389.65913 0.56163625 0.071180603 1.1630678 0.45066038 -389.65913 0 1637200 -389.65913 -389.65913 0.050642621 0.22165386 -0.037488872 -0.032237122 -389.65913 0 1637300 -389.65913 -389.65913 0.085084506 0.30305168 -0.027241017 -0.020557148 -389.65913 0 1637400 -389.65913 -389.65913 -0.00084751524 0.00011330795 -0.0020542159 -0.00060163772 -389.65913 0 1637500 -389.65913 -389.65913 1.8608282e-06 -2.1825839e-05 2.3587711e-05 3.8206119e-06 -389.65913 0 1637523 -389.65913 -389.65913 2.6813491e-07 -4.2275997e-06 4.6825539e-06 3.4945054e-07 -389.65913 0 Loop time of 0.414226 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.658950339 -389.659133666 -389.659133666 Force two-norm initial, final = 0.258871 7.75701e-09 Force max component initial, final = 0.249818 5.65164e-09 Final line search alpha, max atom move = 1 5.65164e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34959 | 0.34959 | 0.34959 | 0.0 | 84.40 Neigh | 0.013419 | 0.013419 | 0.013419 | 0.0 | 3.24 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.13 Other | | 0.03784 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1637523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637523 -389.6546 -389.6546 39.838542 10.698408 0.22437268 108.59284 -389.6546 0 1637600 -389.65464 -389.65464 -0.8246461 -3.9968906 0.15113467 1.3718177 -389.65464 0 1637700 -389.65465 -389.65465 0.24924758 0.60567318 0.10248699 0.039582566 -389.65465 0 1637800 -389.65465 -389.65465 0.01301234 -0.14675191 0.2406329 -0.054843974 -389.65465 0 1637900 -389.65465 -389.65465 0.013815461 -0.0030330628 0.023148541 0.021330904 -389.65465 0 1638000 -389.65465 -389.65465 0.00019810906 0.00018404553 0.00020012996 0.00021015169 -389.65465 0 1638031 -389.65465 -389.65465 -0.00031119957 2.2860423e-05 -0.00064938001 -0.00030707913 -389.65465 0 Loop time of 0.351477 on 1 procs for 508 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 = -389.654604823 -389.654645379 -389.654645379 Force two-norm initial, final = 0.132996 8.73154e-07 Force max component initial, final = 0.131066 7.83817e-07 Final line search alpha, max atom move = 1 7.83817e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30366 | 0.30366 | 0.30366 | 0.0 | 86.39 Neigh | 0.0044489 | 0.0044489 | 0.0044489 | 0.0 | 1.27 Comm | 0.010302 | 0.010302 | 0.010302 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.14 Other | | 0.0325 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1638031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638031 -389.65593 -389.65593 -20.735881 -32.444665 -48.803441 19.040462 -389.65593 0 1638100 -389.65605 -389.65605 -0.31889448 -0.49096095 0.24125882 -0.70698133 -389.65605 0 1638200 -389.65605 -389.65605 0.023086044 0.052880394 -0.018345062 0.034722799 -389.65605 0 1638297 -389.65605 -389.65605 0.0038778452 0.0018025093 0.00053526265 0.0092957636 -389.65605 0 Loop time of 0.203401 on 1 procs for 266 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.655928689 -389.656054798 -389.656054798 Force two-norm initial, final = 0.0924943 1.21054e-05 Force max component initial, final = 0.058906 1.12195e-05 Final line search alpha, max atom move = 1 1.12195e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17386 | 0.17386 | 0.17386 | 0.0 | 85.48 Neigh | 0.0038218 | 0.0038218 | 0.0038218 | 0.0 | 1.88 Comm | 0.0061994 | 0.0061994 | 0.0061994 | 0.0 | 3.05 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.12 Other | | 0.01923 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1638297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638297 -389.6687 -389.6687 -70.087285 -76.000603 -97.517065 -36.744187 -389.6687 0 1638300 -389.66898 -389.66898 93.096246 13.995559 334.17642 -68.883239 -389.66898 0 1638400 -389.6691 -389.6691 0.39748408 0.89380396 -0.37448612 0.6731344 -389.6691 0 1638500 -389.6691 -389.6691 0.15285048 0.39991123 0.17367599 -0.11503578 -389.6691 0 1638600 -389.6691 -389.6691 0.052195024 0.19007366 -0.008214986 -0.025273604 -389.6691 0 1638700 -389.6691 -389.6691 -0.00046794452 -0.016528946 0.018370737 -0.0032456247 -389.6691 0 1638800 -389.6691 -389.6691 -9.2281776e-07 -7.9299475e-07 -1.2295742e-06 -7.4588428e-07 -389.6691 0 1638900 -389.6691 -389.6691 1.6568601e-08 5.1780321e-08 -5.8865522e-08 5.6791003e-08 -389.6691 0 1638906 -389.6691 -389.6691 2.0884036e-09 8.9726693e-09 1.2661082e-08 -1.5368541e-08 -389.6691 0 Loop time of 0.445559 on 1 procs for 609 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 = -389.668695504 -389.669101101 -389.669101101 Force two-norm initial, final = 0.181206 3.25942e-11 Force max component initial, final = 0.1177 1.85478e-11 Final line search alpha, max atom move = 1 1.85478e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37907 | 0.37907 | 0.37907 | 0.0 | 85.08 Neigh | 0.0099802 | 0.0099802 | 0.0099802 | 0.0 | 2.24 Comm | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.0422 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638906 -389.69389 -389.69389 -60.496809 -19.719606 -132.96229 -28.80853 -389.69389 0 1639000 -389.6945 -389.6945 1.6493249 -0.23089156 -2.2028329 7.3816991 -389.6945 0 1639100 -389.6945 -389.6945 0.0042631535 -0.043845074 -0.060589374 0.11722391 -389.6945 0 1639200 -389.6945 -389.6945 -0.011942459 -0.072375005 0.023558107 0.012989521 -389.6945 0 1639223 -389.6945 -389.6945 0.0054905276 0.0046068824 0.0071836213 0.0046810791 -389.6945 0 Loop time of 0.232373 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.69389006 -389.694495382 -389.694495382 Force two-norm initial, final = 0.201305 1.7391e-05 Force max component initial, final = 0.160464 8.66903e-06 Final line search alpha, max atom move = 1 8.66903e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19756 | 0.19756 | 0.19756 | 0.0 | 85.02 Neigh | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 2.26 Comm | 0.0070148 | 0.0070148 | 0.0070148 | 0.0 | 3.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.13 Other | | 0.02219 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1639223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639223 -389.72683 -389.72683 -11.881458 104.44735 -155.55937 15.46765 -389.72683 0 1639300 -389.72745 -389.72745 0.2544513 2.208503 -1.0239872 -0.42116185 -389.72745 0 1639400 -389.72745 -389.72745 -0.0040884461 0.031949817 0.010386056 -0.054601211 -389.72745 0 1639424 -389.72745 -389.72745 2.8341669e-05 0.00070551397 -0.00098681978 0.00036633082 -389.72745 0 Loop time of 0.149328 on 1 procs for 201 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 = -389.726832294 -389.727453921 -389.727453921 Force two-norm initial, final = 0.255267 1.90417e-06 Force max component initial, final = 0.187716 1.19087e-06 Final line search alpha, max atom move = 1 1.19087e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12043 | 0.12043 | 0.12043 | 0.0 | 80.65 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 7.04 Comm | 0.0047665 | 0.0047665 | 0.0047665 | 0.0 | 3.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.11 Other | | 0.01342 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1639424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639424 -389.76055 -389.76055 23.161921 202.52797 -174.03355 40.991347 -389.76055 0 1639500 -389.76108 -389.76108 -1.8086002 -3.275282 -1.9677352 -0.18278321 -389.76108 0 1639600 -389.76108 -389.76108 -0.30153569 -0.060354595 -0.13146697 -0.7127855 -389.76108 0 1639700 -389.76108 -389.76108 -0.070828669 -0.0072548816 -0.044154791 -0.16107633 -389.76108 0 1639800 -389.76108 -389.76108 0.019144395 0.019098145 0.023052468 0.015282573 -389.76108 0 1639822 -389.76108 -389.76108 1.466465e-05 4.8275964e-05 6.5609515e-05 -6.9891529e-05 -389.76108 0 Loop time of 0.30376 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.76054981 -389.76108107 -389.76108107 Force two-norm initial, final = 0.342944 1.23614e-06 Force max component initial, final = 0.244382 2.62641e-07 Final line search alpha, max atom move = 1 2.62641e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24797 | 0.24797 | 0.24797 | 0.0 | 81.63 Neigh | 0.017872 | 0.017872 | 0.017872 | 0.0 | 5.88 Comm | 0.0096273 | 0.0096273 | 0.0096273 | 0.0 | 3.17 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.13 Other | | 0.02784 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1639822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639822 -389.788 -389.788 24.405262 242.86869 -192.1932 22.540302 -389.788 0 1639900 -389.78836 -389.78836 0.38143712 0.23835419 0.5844088 0.32154837 -389.78836 0 1640000 -389.78836 -389.78836 0.26868185 0.22882459 0.28778553 0.28943543 -389.78836 0 1640100 -389.78836 -389.78836 0.19535725 0.24189903 0.11291371 0.231259 -389.78836 0 1640200 -389.78836 -389.78836 0.0085139072 -0.016163216 0.039422814 0.0022821239 -389.78836 0 1640300 -389.78836 -389.78836 -0.018429112 -0.020708851 -0.010768944 -0.023809541 -389.78836 0 1640400 -389.78836 -389.78836 -0.00019168048 -2.9922144e-05 -0.00021107651 -0.00033404278 -389.78836 0 1640500 -389.78836 -389.78836 -2.1725558e-05 -2.7410895e-05 -1.9840185e-05 -1.7925592e-05 -389.78836 0 1640600 -389.78836 -389.78836 9.5951631e-09 1.4921174e-07 -5.6145555e-08 -6.4280699e-08 -389.78836 0 1640622 -389.78836 -389.78836 -9.968099e-10 -1.8607723e-09 -4.6092289e-09 3.4795715e-09 -389.78836 0 Loop time of 0.571305 on 1 procs for 800 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 = -389.788000722 -389.788355681 -389.788355681 Force two-norm initial, final = 0.383739 1.82732e-11 Force max component initial, final = 0.293059 5.56259e-12 Final line search alpha, max atom move = 1 5.56259e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49404 | 0.49404 | 0.49404 | 0.0 | 86.48 Neigh | 0.0047917 | 0.0047917 | 0.0047917 | 0.0 | 0.84 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.13 Other | | 0.05419 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640622 -389.80234 -389.80234 2.3719835 235.26039 -208.05439 -20.090042 -389.80234 0 1640700 -389.80248 -389.80248 0.015217715 5.2697849 -3.0429439 -2.1811879 -389.80248 0 1640800 -389.80248 -389.80248 -0.063000533 -0.056571113 -0.069410457 -0.06302003 -389.80248 0 1640900 -389.80248 -389.80248 -0.00055889737 -0.00069136581 -9.602261e-05 -0.00088930367 -389.80248 0 1641000 -389.80248 -389.80248 1.254732e-06 1.5166298e-05 1.5044057e-05 -2.644616e-05 -389.80248 0 1641100 -389.80248 -389.80248 -1.6035706e-08 1.0023193e-07 -3.3397392e-08 -1.1494165e-07 -389.80248 0 1641160 -389.80248 -389.80248 3.1135544e-09 4.6783127e-09 3.2102381e-09 1.4521123e-09 -389.80248 0 Loop time of 0.405712 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.802342497 -389.802483347 -389.802483347 Force two-norm initial, final = 0.38216 1.19267e-11 Force max component initial, final = 0.283878 5.64404e-12 Final line search alpha, max atom move = 1 5.64404e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34552 | 0.34552 | 0.34552 | 0.0 | 85.16 Neigh | 0.008713 | 0.008713 | 0.008713 | 0.0 | 2.15 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 3.00 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03866 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1641160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641160 -389.79683 -389.79683 -15.891757 199.78988 -215.24128 -32.223869 -389.79683 0 1641200 -389.79688 -389.79688 0.34795862 0.86429998 0.94340653 -0.76383065 -389.79688 0 1641300 -389.79688 -389.79688 -0.19051142 0.045495044 -0.45326016 -0.16376914 -389.79688 0 1641400 -389.79688 -389.79688 -0.031420736 -0.26420035 -0.084432504 0.25437064 -389.79688 0 1641500 -389.79688 -389.79688 0.0013093942 -0.034715807 0.085243203 -0.046599213 -389.79688 0 1641600 -389.79688 -389.79688 8.9050167e-05 0.0052156484 -0.0031973699 -0.001751128 -389.79688 0 1641700 -389.79688 -389.79688 7.2847519e-07 5.7389692e-06 -2.6106679e-05 2.2553135e-05 -389.79688 0 1641800 -389.79688 -389.79688 -5.668944e-08 -1.2230698e-07 -5.8709102e-08 1.0947758e-08 -389.79688 0 1641848 -389.79688 -389.79688 4.2153537e-09 -4.3529695e-09 3.5704859e-09 1.3428545e-08 -389.79688 0 Loop time of 0.492946 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.796825191 -389.796877838 -389.796877838 Force two-norm initial, final = 0.356913 2.47651e-11 Force max component initial, final = 0.259717 1.62033e-11 Final line search alpha, max atom move = 1 1.62033e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42975 | 0.42975 | 0.42975 | 0.0 | 87.18 Neigh | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 2.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.13 Other | | 0.04767 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1641848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641848 -389.76546 -389.76546 -3.7626508 153.05292 -205.65417 41.313299 -389.76546 0 1641900 -389.76595 -389.76595 5.0613329 5.1553264 4.783612 5.2450603 -389.76595 0 1642000 -389.76595 -389.76595 0.48935433 0.074809479 1.4187565 -0.025502973 -389.76595 0 1642100 -389.76595 -389.76595 -0.26981083 -0.51398918 -0.042204195 -0.25323912 -389.76595 0 1642200 -389.76595 -389.76595 -0.050979328 -0.19456741 0.1523573 -0.11072787 -389.76595 0 1642300 -389.76595 -389.76595 -0.00014345803 -0.00033940473 -0.0018881546 0.0017971852 -389.76595 0 1642400 -389.76595 -389.76595 -1.3322567e-06 -1.3836852e-07 1.8512178e-06 -5.7096193e-06 -389.76595 0 1642500 -389.76595 -389.76595 -1.4522696e-08 -1.779499e-08 -1.5842364e-08 -9.9307346e-09 -389.76595 0 1642600 -389.76595 -389.76595 -3.0035302e-08 -5.4625581e-08 -7.8434402e-09 -2.7636883e-08 -389.76595 0 1642604 -389.76595 -389.76595 -6.0559039e-09 5.2035691e-09 -1.6853631e-08 -6.5176499e-09 -389.76595 0 Loop time of 0.570784 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 = -389.765461409 -389.765953615 -389.765953615 Force two-norm initial, final = 0.328314 2.38109e-11 Force max component initial, final = 0.248145 2.03391e-11 Final line search alpha, max atom move = 1 2.03391e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4794 | 0.4794 | 0.4794 | 0.0 | 83.99 Neigh | 0.019731 | 0.019731 | 0.019731 | 0.0 | 3.46 Comm | 0.017539 | 0.017539 | 0.017539 | 0.0 | 3.07 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.13 Other | | 0.05327 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1642604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642604 -389.70536 -389.70536 52.056233 108.72875 -173.90925 221.3492 -389.70536 0 1642700 -389.70735 -389.70735 -1.217946 -0.75657093 -0.062057748 -2.8352092 -389.70735 0 1642800 -389.70736 -389.70736 -1.0121107 -2.2005828 -0.020464384 -0.81528492 -389.70736 0 1642865 -389.70736 -389.70736 0.0093850647 -0.0052788846 -0.0026751426 0.036109221 -389.70736 0 Loop time of 0.211343 on 1 procs for 261 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705355338 -389.707355117 -389.707355117 Force two-norm initial, final = 0.412581 4.64721e-05 Force max component initial, final = 0.267091 4.35695e-05 Final line search alpha, max atom move = 1 4.35695e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16326 | 0.16326 | 0.16326 | 0.0 | 77.25 Neigh | 0.022463 | 0.022463 | 0.022463 | 0.0 | 10.63 Comm | 0.0071235 | 0.0071235 | 0.0071235 | 0.0 | 3.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.11 Other | | 0.01822 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1642865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642865 -389.6198 -389.6198 151.27416 85.725261 -120.56864 488.66588 -389.6198 0 1642900 -389.6242 -389.6242 -5.9328814 47.61386 -49.305724 -16.10678 -389.6242 0 1643000 -389.62454 -389.62454 -8.2822123 6.458889 -6.3093203 -24.996206 -389.62454 0 1643100 -389.62457 -389.62457 -1.6647496 -3.4409372 6.8013095 -8.3546211 -389.62457 0 1643200 -389.62457 -389.62457 0.42295417 1.0253538 -0.42486194 0.66837063 -389.62457 0 1643300 -389.62457 -389.62457 0.029504828 0.038924857 -0.01112776 0.060717386 -389.62457 0 1643400 -389.62457 -389.62457 0.014391992 0.019308421 0.015517389 0.0083501669 -389.62457 0 1643500 -389.62457 -389.62457 0.0021849591 0.0030217839 0.0072541645 -0.003721071 -389.62457 0 1643600 -389.62457 -389.62457 -0.00057189626 -0.0014438129 -0.0008636 0.00059172414 -389.62457 0 1643700 -389.62457 -389.62457 -7.2299747e-08 2.7233901e-07 7.45699e-07 -1.2349372e-06 -389.62457 0 1643756 -389.62457 -389.62457 -6.8712799e-09 -9.2501268e-10 -7.8400809e-09 -1.1848746e-08 -389.62457 0 Loop time of 0.722711 on 1 procs for 891 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619802347 -389.624574332 -389.624574332 Force two-norm initial, final = 0.681145 1.93487e-11 Force max component initial, final = 0.589727 1.42986e-11 Final line search alpha, max atom move = 1 1.42986e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57219 | 0.57219 | 0.57219 | 0.0 | 79.17 Neigh | 0.061025 | 0.061025 | 0.061025 | 0.0 | 8.44 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.30 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.06464 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 164 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 : 1643756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643756 -389.51932 -389.51932 271.12356 94.625545 -55.872201 774.61733 -389.51932 0 1643800 -389.52706 -389.52706 35.099813 17.303513 -0.16228975 88.158217 -389.52706 0 1643900 -389.52748 -389.52748 -6.8981785 -3.523859 -2.9789809 -14.191696 -389.52748 0 1644000 -389.52749 -389.52749 1.0408835 1.9923895 2.5492572 -1.4189961 -389.52749 0 1644100 -389.52749 -389.52749 1.2226308 1.2768822 0.79257697 1.5984331 -389.52749 0 1644200 -389.52749 -389.52749 0.32640788 0.28612502 0.2899485 0.40315014 -389.52749 0 1644300 -389.52749 -389.52749 0.19533337 0.25227299 -0.10562051 0.43934763 -389.52749 0 1644400 -389.52749 -389.52749 0.12993346 0.17521077 -0.043634273 0.25822389 -389.52749 0 1644500 -389.52749 -389.52749 -0.037531732 0.017395149 -0.078583904 -0.05140644 -389.52749 0 1644600 -389.52749 -389.52749 -0.0014246824 -0.0022205838 -0.00079603629 -0.001257427 -389.52749 0 1644700 -389.52749 -389.52749 1.6707315e-05 1.1480068e-05 5.2209564e-05 -1.3567685e-05 -389.52749 0 1644765 -389.52749 -389.52749 -2.3990024e-08 -8.2285459e-08 2.0217852e-07 -1.9186313e-07 -389.52749 0 Loop time of 0.759832 on 1 procs for 1009 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519316527 -389.527486907 -389.527486907 Force two-norm initial, final = 1.0135 1.10447e-09 Force max component initial, final = 0.935084 2.44172e-10 Final line search alpha, max atom move = 1 2.44172e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63323 | 0.63323 | 0.63323 | 0.0 | 83.34 Neigh | 0.032528 | 0.032528 | 0.032528 | 0.0 | 4.28 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 3.05 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.06983 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1644765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644765 -389.41797 -389.41797 355.13702 104.54686 -5.3449143 966.20911 -389.41797 0 1644800 -389.42752 -389.42752 11.939356 14.749295 6.9791022 14.089672 -389.42752 0 1644900 -389.4284 -389.4284 -1.9532111 4.0467903 -6.3697036 -3.5367199 -389.4284 0 1645000 -389.42841 -389.42841 0.067909144 -1.433349 0.89996264 0.73711375 -389.42841 0 1645100 -389.42841 -389.42841 0.84454774 0.8063557 1.4872138 0.24007375 -389.42841 0 1645200 -389.42841 -389.42841 0.33956487 0.35715351 0.30838476 0.35315633 -389.42841 0 1645300 -389.42841 -389.42841 0.09516938 0.18762871 0.046866575 0.05101285 -389.42841 0 1645400 -389.42841 -389.42841 0.18045593 0.15340738 0.21639482 0.17156561 -389.42841 0 1645500 -389.42841 -389.42841 0.064345889 -0.089897885 0.10884439 0.17409116 -389.42841 0 1645600 -389.42841 -389.42841 0.0020905761 -0.0059424044 0.022145144 -0.0099310116 -389.42841 0 1645700 -389.42841 -389.42841 0.0020894275 -0.00022159319 0.0031071214 0.0033827543 -389.42841 0 1645800 -389.42841 -389.42841 9.0625547e-06 -4.8919478e-05 1.8591634e-05 5.7515508e-05 -389.42841 0 1645830 -389.42841 -389.42841 5.0420752e-05 6.1901774e-05 0.00012671963 -3.7359146e-05 -389.42841 0 Loop time of 0.825916 on 1 procs for 1065 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417974383 -389.428413776 -389.428413776 Force two-norm initial, final = 1.24223 1.91761e-07 Force max component initial, final = 1.16691 1.53126e-07 Final line search alpha, max atom move = 1 1.53126e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69782 | 0.69782 | 0.69782 | 0.0 | 84.49 Neigh | 0.023799 | 0.023799 | 0.023799 | 0.0 | 2.88 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 3.00 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.13 Other | | 0.07824 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645830 -389.32501 -389.32501 345.21158 48.774454 1.5196478 985.34065 -389.32501 0 1645900 -389.33496 -389.33496 -17.618095 -81.331373 -24.220708 52.697797 -389.33496 0 1646000 -389.33515 -389.33515 4.8221591 6.8999239 3.3085714 4.2579819 -389.33515 0 1646100 -389.33515 -389.33515 0.0099152585 -0.046769668 0.11445871 -0.03794327 -389.33515 0 1646200 -389.33515 -389.33515 -0.13443244 -0.17849635 -0.10384838 -0.12095257 -389.33515 0 1646234 -389.33515 -389.33515 -0.0016135185 -0.005720724 0.0026285696 -0.0017484011 -389.33515 0 Loop time of 0.326903 on 1 procs for 404 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325006891 -389.335147868 -389.335147868 Force two-norm initial, final = 1.25758 8.39892e-06 Force max component initial, final = 1.19072 6.91731e-06 Final line search alpha, max atom move = 1 6.91731e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25072 | 0.25072 | 0.25072 | 0.0 | 76.70 Neigh | 0.037554 | 0.037554 | 0.037554 | 0.0 | 11.49 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 3.38 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.03 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.11 Other | | 0.02714 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1646234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646234 -389.24052 -389.24052 270.41365 -68.085779 -23.195958 902.52267 -389.24052 0 1646300 -389.24875 -389.24875 -8.3197927 -24.742727 9.1328088 -9.3494594 -389.24875 0 1646400 -389.24894 -389.24894 -1.2831999 -3.0181492 1.2826984 -2.1141489 -389.24894 0 1646500 -389.24894 -389.24894 1.6527974 3.2626035 0.045620449 1.6501682 -389.24894 0 1646600 -389.24895 -389.24895 -0.049624999 0.065332547 0.019940175 -0.23414772 -389.24895 0 1646700 -389.24895 -389.24895 0.39436603 0.14178466 0.65631668 0.38499673 -389.24895 0 1646706 -389.24895 -389.24895 0.12297058 0.13422669 0.10343719 0.13124787 -389.24895 0 Loop time of 0.393152 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24052049 -389.24894545 -389.24894545 Force two-norm initial, final = 1.15408 0.000299641 Force max component initial, final = 1.09127 0.000162388 Final line search alpha, max atom move = 1 0.000162388 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30562 | 0.30562 | 0.30562 | 0.0 | 77.73 Neigh | 0.039066 | 0.039066 | 0.039066 | 0.0 | 9.94 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.14 Other | | 0.03454 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646706 -389.16211 -389.16211 205.36787 -159.30135 -32.200681 807.60563 -389.16211 0 1646800 -389.16882 -389.16882 -24.938843 -5.6300201 -56.318168 -12.868342 -389.16882 0 1646900 -389.16885 -389.16885 -0.94166266 -0.14992071 -1.3725385 -1.3025288 -389.16885 0 1647000 -389.16886 -389.16886 -0.61330071 -0.82369914 -0.4222144 -0.5939886 -389.16886 0 1647100 -389.16886 -389.16886 0.021612535 -0.0066239496 0.08504219 -0.013580635 -389.16886 0 1647200 -389.16886 -389.16886 0.0097610626 0.015842795 0.010272806 0.0031675876 -389.16886 0 1647300 -389.16886 -389.16886 0.0031237477 0.0046897239 0.0034950058 0.0011865135 -389.16886 0 1647400 -389.16886 -389.16886 1.0006931e-07 -1.1684339e-05 3.4894331e-06 8.4951142e-06 -389.16886 0 1647478 -389.16886 -389.16886 2.4569755e-07 9.6366165e-07 1.0539418e-06 -1.2805108e-06 -389.16886 0 Loop time of 0.586193 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162109699 -389.168856613 -389.168856613 Force two-norm initial, final = 1.04815 2.32328e-09 Force max component initial, final = 0.976964 1.54893e-09 Final line search alpha, max atom move = 1 1.54893e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48062 | 0.48062 | 0.48062 | 0.0 | 81.99 Neigh | 0.033212 | 0.033212 | 0.033212 | 0.0 | 5.67 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.16 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05296 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1647478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647478 -389.09004 -389.09004 190.16613 -158.27392 -2.7232225 731.49554 -389.09004 0 1647500 -389.09487 -389.09487 14.461407 16.445779 16.219395 10.719048 -389.09487 0 1647600 -389.09556 -389.09556 -14.222929 -16.94108 -3.0432516 -22.684456 -389.09556 0 1647700 -389.09558 -389.09558 -0.72432915 -2.0903639 1.3877788 -1.4704023 -389.09558 0 1647800 -389.09558 -389.09558 -1.2944718 -2.8691504 -1.3220783 0.30781321 -389.09558 0 1647900 -389.09558 -389.09558 0.12101634 0.30983923 0.23817635 -0.18496656 -389.09558 0 1648000 -389.09558 -389.09558 0.019898185 0.041236637 -0.031392566 0.049850484 -389.09558 0 1648100 -389.09558 -389.09558 0.0023958 -0.00403799 0.0064940961 0.0047312938 -389.09558 0 1648135 -389.09558 -389.09558 -0.0018500943 0.0012609153 -0.0098517942 0.0030405961 -389.09558 0 Loop time of 0.519313 on 1 procs for 657 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 = -389.090039738 -389.095583938 -389.095583938 Force two-norm initial, final = 0.950923 1.28967e-05 Force max component initial, final = 0.885251 1.19265e-05 Final line search alpha, max atom move = 1 1.19265e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4156 | 0.4156 | 0.4156 | 0.0 | 80.03 Neigh | 0.039435 | 0.039435 | 0.039435 | 0.0 | 7.59 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.23 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04674 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1648135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648135 -389.02729 -389.02729 203.62294 -89.033235 40.12904 659.77303 -389.02729 0 1648200 -389.03168 -389.03168 9.9674902 -4.1504164 23.967455 10.085432 -389.03168 0 1648300 -389.03182 -389.03182 -1.2814596 -1.7633911 -1.9090969 -0.17189076 -389.03182 0 1648400 -389.03182 -389.03182 -1.4675056 -1.4220831 -0.44567948 -2.5347543 -389.03182 0 1648500 -389.03182 -389.03182 0.26325222 0.38254712 0.15498942 0.25222013 -389.03182 0 1648600 -389.03182 -389.03182 0.029543638 0.016496899 0.0751623 -0.003028285 -389.03182 0 1648700 -389.03182 -389.03182 -0.0020022985 -0.010090396 0.018318891 -0.014235391 -389.03182 0 1648800 -389.03182 -389.03182 -0.00026365901 -0.0003437146 -0.00018564912 -0.0002616133 -389.03182 0 1648900 -389.03182 -389.03182 5.2721866e-06 2.2157809e-05 -1.4218357e-05 7.8771074e-06 -389.03182 0 1649000 -389.03182 -389.03182 1.954631e-08 -4.9814059e-08 1.1949076e-07 -1.1037773e-08 -389.03182 0 1649020 -389.03182 -389.03182 3.5008808e-09 1.3658466e-09 2.1340154e-10 8.9233943e-09 -389.03182 0 Loop time of 0.675594 on 1 procs for 885 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027287602 -389.031824139 -389.031824139 Force two-norm initial, final = 0.847104 1.47742e-11 Force max component initial, final = 0.79877 1.08034e-11 Final line search alpha, max atom move = 1 1.08034e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55395 | 0.55395 | 0.55395 | 0.0 | 81.99 Neigh | 0.037079 | 0.037079 | 0.037079 | 0.0 | 5.49 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 3.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06207 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1649020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649020 -388.97663 -388.97663 206.682 -12.941814 62.604209 570.38359 -388.97663 0 1649100 -388.98003 -388.98003 25.248048 111.21375 -62.663731 27.194125 -388.98003 0 1649200 -388.98009 -388.98009 0.22218909 3.4157054 1.9815141 -4.7306522 -388.98009 0 1649300 -388.9801 -388.9801 -0.45381562 0.57694386 -1.8219387 -0.11645199 -388.9801 0 1649400 -388.9801 -388.9801 0.3332496 0.13125978 -0.22622666 1.0947157 -388.9801 0 1649500 -388.9801 -388.9801 -0.0046254276 -0.0089176702 0.00014201762 -0.0051006303 -388.9801 0 Loop time of 0.369227 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976633028 -388.980095685 -388.980095685 Force two-norm initial, final = 0.728543 1.36438e-05 Force max component initial, final = 0.690835 1.08054e-05 Final line search alpha, max atom move = 1 1.08054e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30417 | 0.30417 | 0.30417 | 0.0 | 82.38 Neigh | 0.018107 | 0.018107 | 0.018107 | 0.0 | 4.90 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 3.17 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.12 Other | | 0.03473 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1649500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649500 -388.93932 -388.93932 194.31607 53.43053 61.508099 468.00958 -388.93932 0 1649600 -388.94171 -388.94171 -4.4859186 2.4100731 -15.922017 0.054188011 -388.94171 0 1649700 -388.94173 -388.94173 0.025373054 0.087185399 -0.12664963 0.11558339 -388.94173 0 1649800 -388.94173 -388.94173 -0.13880315 -0.093078465 -0.046163554 -0.27716744 -388.94173 0 1649900 -388.94173 -388.94173 -0.1425627 -0.1202469 -0.2326131 -0.074828082 -388.94173 0 1650000 -388.94173 -388.94173 -0.061247222 -0.066952061 -0.14244734 0.025657734 -388.94173 0 1650100 -388.94173 -388.94173 -0.04275394 0.067643983 -0.19716941 0.0012636132 -388.94173 0 1650200 -388.94173 -388.94173 -0.012565495 -0.025411874 -0.018199136 0.0059145241 -388.94173 0 1650300 -388.94173 -388.94173 0.0013535168 -0.0043118399 -0.00087613336 0.0092485239 -388.94173 0 Loop time of 0.596605 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939317536 -388.941726466 -388.941726466 Force two-norm initial, final = 0.602145 1.25632e-05 Force max component initial, final = 0.567075 1.1207e-05 Final line search alpha, max atom move = 1 1.1207e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49285 | 0.49285 | 0.49285 | 0.0 | 82.61 Neigh | 0.027941 | 0.027941 | 0.027941 | 0.0 | 4.68 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 3.18 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.05592 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1650300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650300 -388.91558 -388.91558 172.36299 109.31167 48.332919 359.44439 -388.91558 0 1650400 -388.91704 -388.91704 -2.5932128 -5.6127197 -0.17915228 -1.9877663 -388.91704 0 1650500 -388.91706 -388.91706 -0.087461444 -0.53141829 0.32270492 -0.053670966 -388.91706 0 1650600 -388.91706 -388.91706 1.1623489 2.2268551 0.99980869 0.26038303 -388.91706 0 1650700 -388.91706 -388.91706 -0.22490833 -0.30505514 -0.23059964 -0.13907021 -388.91706 0 1650800 -388.91706 -388.91706 0.0021019951 0.06002332 0.013997182 -0.067714517 -388.91706 0 1650900 -388.91706 -388.91706 0.01625129 0.016145643 0.058846062 -0.026237834 -388.91706 0 1651000 -388.91706 -388.91706 0.0062029786 0.0221154 0.0071271402 -0.010633604 -388.91706 0 1651100 -388.91706 -388.91706 4.0771776e-06 -5.2831778e-07 1.1754539e-05 1.0053121e-06 -388.91706 0 1651200 -388.91706 -388.91706 5.7704145e-08 -4.3205169e-07 5.2234889e-07 8.2815235e-08 -388.91706 0 1651256 -388.91706 -388.91706 -1.3423697e-08 -1.4663769e-08 1.8356569e-08 -4.396389e-08 -388.91706 0 Loop time of 0.710548 on 1 procs for 956 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915580067 -388.917059126 -388.917059126 Force two-norm initial, final = 0.47853 6.2048e-11 Force max component initial, final = 0.435695 5.32944e-11 Final line search alpha, max atom move = 1 5.32944e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59338 | 0.59338 | 0.59338 | 0.0 | 83.51 Neigh | 0.028087 | 0.028087 | 0.028087 | 0.0 | 3.95 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 3.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.0661 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1651256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651256 -388.90404 -388.90404 132.30203 125.92427 29.836148 241.14568 -388.90404 0 1651300 -388.90467 -388.90467 -1.8366037 -8.5960383 -1.2079062 4.2941336 -388.90467 0 1651400 -388.90473 -388.90473 -0.64154347 -4.2997549 1.7921011 0.58302338 -388.90473 0 1651500 -388.90473 -388.90473 0.031895082 -0.89123734 0.67844133 0.30848125 -388.90473 0 1651600 -388.90473 -388.90473 0.65004486 0.27236613 0.96725577 0.71051268 -388.90473 0 1651700 -388.90473 -388.90473 0.13012912 0.070470912 0.17422377 0.14569267 -388.90473 0 1651795 -388.90473 -388.90473 -0.0023536275 -0.0035442958 -0.0011831116 -0.0023334752 -388.90473 0 Loop time of 0.416044 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90404013 -388.904733516 -388.904733516 Force two-norm initial, final = 0.343905 5.57747e-06 Force max component initial, final = 0.292396 4.29827e-06 Final line search alpha, max atom move = 1 4.29827e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34337 | 0.34337 | 0.34337 | 0.0 | 82.53 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 4.86 Comm | 0.012974 | 0.012974 | 0.012974 | 0.0 | 3.12 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.13 Other | | 0.03886 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1651795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651795 -388.90053 -388.90053 64.741994 72.444427 9.2867236 112.49483 -388.90053 0 1651800 -388.90062 -388.90062 -92.169596 -12.503616 -147.91533 -116.08985 -388.90062 0 1651900 -388.90069 -388.90069 0.4921931 -0.67213257 2.6689028 -0.52019096 -388.90069 0 1652000 -388.90069 -388.90069 -0.22022576 -0.53182712 0.42564808 -0.55449824 -388.90069 0 1652100 -388.90069 -388.90069 -0.86556371 -0.29957631 -0.52942922 -1.7676856 -388.90069 0 1652200 -388.90069 -388.90069 0.0045944829 -0.031287072 -0.027019592 0.072090113 -388.90069 0 1652300 -388.90069 -388.90069 -0.0034008883 -0.050085397 0.022646552 0.01723618 -388.90069 0 1652400 -388.90069 -388.90069 -8.9783708e-05 0.00035582194 -0.00028106658 -0.00034410648 -388.90069 0 1652500 -388.90069 -388.90069 -5.0022543e-06 1.2340394e-05 -0.00010389177 7.654461e-05 -388.90069 0 1652507 -388.90069 -388.90069 0.00055290577 0.00014839708 0.00063096976 0.00087935048 -388.90069 0 Loop time of 0.527057 on 1 procs for 712 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900534507 -388.900689811 -388.900689811 Force two-norm initial, final = 0.168007 1.36568e-06 Force max component initial, final = 0.136435 1.06653e-06 Final line search alpha, max atom move = 1 1.06653e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44608 | 0.44608 | 0.44608 | 0.0 | 84.64 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 2.75 Comm | 0.015859 | 0.015859 | 0.015859 | 0.0 | 3.01 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.14 Other | | 0.04969 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1652507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652507 -388.90106 -388.90106 -6.2247824 2.9387019 -11.537995 -10.075054 -388.90106 0 1652600 -388.90106 -388.90106 0.12669586 -0.069530805 0.14872443 0.30089395 -388.90106 0 1652700 -388.90106 -388.90106 -0.0020044231 -0.014077733 0.022564806 -0.014500342 -388.90106 0 1652800 -388.90106 -388.90106 -0.00021966356 0.00013886885 -0.00034794775 -0.00044991177 -388.90106 0 1652900 -388.90106 -388.90106 -2.4987513e-08 -1.2741048e-06 7.4819843e-07 4.5094386e-07 -388.90106 0 1653000 -388.90106 -388.90106 3.1337073e-08 5.0925382e-08 2.6456469e-08 1.6629368e-08 -388.90106 0 1653042 -388.90106 -388.90106 2.9704729e-09 3.4129814e-09 3.1000721e-09 2.3983651e-09 -388.90106 0 Loop time of 0.397802 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901062139 -388.901063783 -388.901063783 Force two-norm initial, final = 0.0194353 8.40279e-12 Force max component initial, final = 0.013995 4.13973e-12 Final line search alpha, max atom move = 1 4.13973e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34428 | 0.34428 | 0.34428 | 0.0 | 86.55 Neigh | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.32 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 2.97 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.13 Other | | 0.03984 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653042 -388.90617 -388.90617 -75.256403 -61.787411 -31.14222 -132.83958 -388.90617 0 1653100 -388.90639 -388.90639 2.7053987 5.0597854 15.157424 -12.101014 -388.90639 0 1653200 -388.9064 -388.9064 0.11080776 -0.041930083 0.084073547 0.29027981 -388.9064 0 1653300 -388.9064 -388.9064 0.071593251 0.13200752 -0.15889904 0.24167128 -388.9064 0 1653400 -388.9064 -388.9064 0.013596381 -0.061569386 -0.032215998 0.13457453 -388.9064 0 1653500 -388.9064 -388.9064 0.00090132063 0.00097249221 0.00088790618 0.0008435635 -388.9064 0 1653598 -388.9064 -388.9064 7.9906434e-05 -0.00069534665 0.00068713955 0.00024792641 -388.9064 0 Loop time of 0.428862 on 1 procs for 556 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 = -388.90617282 -388.906400637 -388.906400637 Force two-norm initial, final = 0.188351 1.23503e-06 Force max component initial, final = 0.161126 8.43323e-07 Final line search alpha, max atom move = 1 8.43323e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35528 | 0.35528 | 0.35528 | 0.0 | 82.84 Neigh | 0.0183 | 0.0183 | 0.0183 | 0.0 | 4.27 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 3.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.13 Other | | 0.04102 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1653598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653598 -388.92022 -388.92022 -137.3683 -103.49881 -48.443301 -260.16279 -388.92022 0 1653600 -388.92025 -388.92025 -29.297134 -51.933495 -76.231884 40.273977 -388.92025 0 1653700 -388.92106 -388.92106 -5.4952736 -12.256655 -1.8327191 -2.3964467 -388.92106 0 1653800 -388.92106 -388.92106 0.05356165 -0.010084436 -0.14255801 0.31332739 -388.92106 0 1653900 -388.92106 -388.92106 0.12663109 0.10443517 0.25930639 0.016151722 -388.92106 0 1654000 -388.92106 -388.92106 -0.003534876 0.016214827 0.010277793 -0.037097249 -388.92106 0 1654100 -388.92106 -388.92106 -5.2895026e-06 -3.5368436e-06 -6.9468585e-06 -5.3848058e-06 -388.92106 0 1654197 -388.92106 -388.92106 -2.5078816e-08 -5.9828131e-08 -4.6676427e-08 3.1268111e-08 -388.92106 0 Loop time of 0.458703 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 = -388.920222783 -388.921061522 -388.921061522 Force two-norm initial, final = 0.357256 1.82638e-10 Force max component initial, final = 0.315517 7.25429e-11 Final line search alpha, max atom move = 1 7.25429e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 81.81 Neigh | 0.025221 | 0.025221 | 0.025221 | 0.0 | 5.50 Comm | 0.0146 | 0.0146 | 0.0146 | 0.0 | 3.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.14 Other | | 0.04283 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1654197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654197 -388.94703 -388.94703 -174.35874 -85.349157 -63.221095 -374.50596 -388.94703 0 1654200 -388.94727 -388.94727 165.43439 -16.998176 -131.37984 644.68119 -388.94727 0 1654300 -388.94865 -388.94865 17.665226 25.234572 15.226876 12.534228 -388.94865 0 1654400 -388.94869 -388.94869 1.0696072 0.64356616 0.63043443 1.934821 -388.94869 0 1654500 -388.94869 -388.94869 0.029491652 0.024780484 0.026868416 0.036826056 -388.94869 0 1654600 -388.94869 -388.94869 0.013757245 0.0027865662 0.0082650402 0.03022013 -388.94869 0 1654700 -388.94869 -388.94869 1.0020727e-06 6.7247708e-07 -5.3177842e-08 2.3869189e-06 -388.94869 0 1654780 -388.94869 -388.94869 -5.0323785e-07 -8.3303441e-07 -2.1675238e-07 -4.5992675e-07 -388.94869 0 Loop time of 0.459111 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947031076 -388.948688206 -388.948688206 Force two-norm initial, final = 0.490591 1.20892e-09 Force max component initial, final = 0.454069 1.00971e-09 Final line search alpha, max atom move = 1 1.00971e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3648 | 0.3648 | 0.3648 | 0.0 | 79.46 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 7.77 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 3.36 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.13 Other | | 0.04247 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 97 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 : 1654780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654780 -388.98731 -388.98731 -186.16191 -26.699691 -74.792092 -456.99393 -388.98731 0 1654800 -388.98931 -388.98931 56.264166 -36.483039 103.2084 102.06714 -388.98931 0 1654900 -388.98975 -388.98975 6.0906526 5.1375303 3.8177121 9.3167153 -388.98975 0 1655000 -388.98976 -388.98976 -0.1387207 0.080515051 -0.082841874 -0.41383529 -388.98976 0 1655100 -388.98976 -388.98976 0.24290137 0.45701041 0.19889742 0.072796282 -388.98976 0 1655200 -388.98976 -388.98976 -0.0027516041 -0.021197341 0.021434025 -0.0084914957 -388.98976 0 1655300 -388.98976 -388.98976 -0.00096400388 0.0029331581 -0.0085670366 0.0027418668 -388.98976 0 1655400 -388.98976 -388.98976 -9.0162722e-06 -0.00019223078 -4.5021863e-05 0.00021020382 -388.98976 0 1655500 -388.98976 -388.98976 -5.2322377e-07 -4.4767354e-07 -4.8634612e-07 -6.3565165e-07 -388.98976 0 1655559 -388.98976 -388.98976 -1.6678537e-08 -2.7292531e-08 -1.1557793e-08 -1.1185286e-08 -388.98976 0 Loop time of 0.600427 on 1 procs for 779 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987307998 -388.989760326 -388.989760326 Force two-norm initial, final = 0.586894 6.88957e-11 Force max component initial, final = 0.553891 3.30673e-11 Final line search alpha, max atom move = 1 3.30673e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47789 | 0.47789 | 0.47789 | 0.0 | 79.59 Neigh | 0.04608 | 0.04608 | 0.04608 | 0.0 | 7.67 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.13 Other | | 0.0556 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655559 -389.03952 -389.03952 -183.48001 43.944684 -75.989484 -518.39524 -389.03952 0 1655600 -389.04258 -389.04258 38.174838 16.218993 98.195322 0.11019762 -389.04258 0 1655700 -389.04272 -389.04272 2.8283332 5.5932512 -5.0815289 7.9732772 -389.04272 0 1655800 -389.04273 -389.04273 -0.84243759 -0.48470617 -1.1443527 -0.89825391 -389.04273 0 1655900 -389.04273 -389.04273 -0.16002843 -1.0349519 0.32971848 0.22514816 -389.04273 0 1656000 -389.04273 -389.04273 -0.018291898 -0.019423667 -0.009221375 -0.026230652 -389.04273 0 1656100 -389.04273 -389.04273 -0.0044653201 -0.013749509 -0.0074566093 0.007810158 -389.04273 0 1656106 -389.04273 -389.04273 -0.0010339067 -0.0021736848 0.0012079686 -0.002136004 -389.04273 0 Loop time of 0.458948 on 1 procs for 547 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 = -389.039516086 -389.042730652 -389.042730652 Force two-norm initial, final = 0.66754 5.45432e-06 Force max component initial, final = 0.628079 2.63251e-06 Final line search alpha, max atom move = 1 2.63251e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35071 | 0.35071 | 0.35071 | 0.0 | 76.42 Neigh | 0.050717 | 0.050717 | 0.050717 | 0.0 | 11.05 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 3.47 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.11 Other | | 0.04093 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656106 -389.10101 -389.10101 -176.11973 113.289 -56.31974 -585.32845 -389.10101 0 1656200 -389.10504 -389.10504 3.4162265 0.35682695 6.5150373 3.3768154 -389.10504 0 1656300 -389.10509 -389.10509 -0.011786754 2.5525812 -2.9709226 0.38298112 -389.10509 0 1656400 -389.10509 -389.10509 0.21218315 0.22223093 0.10703373 0.30728477 -389.10509 0 1656500 -389.1051 -389.1051 -0.061740945 0.0070256074 -0.055759967 -0.13648848 -389.1051 0 1656542 -389.1051 -389.1051 0.014474985 0.031968663 0.010139678 0.0013166138 -389.1051 0 Loop time of 0.334217 on 1 procs for 436 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 = -389.101011005 -389.105095091 -389.105095091 Force two-norm initial, final = 0.760071 5.17654e-05 Force max component initial, final = 0.708914 3.87004e-05 Final line search alpha, max atom move = 1 3.87004e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26995 | 0.26995 | 0.26995 | 0.0 | 80.77 Neigh | 0.022921 | 0.022921 | 0.022921 | 0.0 | 6.86 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 3.22 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.12 Other | | 0.03009 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1656542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656542 -389.16912 -389.16912 -188.59466 155.31376 -20.777821 -700.3199 -389.16912 0 1656600 -389.1744 -389.1744 -3.8136875 -5.3300315 -5.5852568 -0.52577414 -389.1744 0 1656700 -389.17459 -389.17459 0.39928774 2.8867331 0.264274 -1.9531439 -389.17459 0 1656800 -389.17459 -389.17459 -0.47229814 -0.91020584 -0.15285134 -0.35383723 -389.17459 0 1656900 -389.17459 -389.17459 -0.042383326 0.2818522 0.10415582 -0.513158 -389.17459 0 1657000 -389.17459 -389.17459 0.0047618254 0.011105217 0.0023221016 0.00085815777 -389.17459 0 1657100 -389.17459 -389.17459 -2.0056238e-05 -4.5513977e-05 3.6277098e-05 -5.0931834e-05 -389.17459 0 1657200 -389.17459 -389.17459 -7.273294e-08 -5.1479918e-08 -3.3292543e-07 1.6620652e-07 -389.17459 0 1657295 -389.17459 -389.17459 9.4632031e-09 -8.7349607e-09 -1.0084253e-08 4.7208823e-08 -389.17459 0 Loop time of 0.569553 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169118689 -389.174592871 -389.174592871 Force two-norm initial, final = 0.905618 6.36483e-11 Force max component initial, final = 0.847874 5.71583e-11 Final line search alpha, max atom move = 1 5.71583e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46083 | 0.46083 | 0.46083 | 0.0 | 80.91 Neigh | 0.037493 | 0.037493 | 0.037493 | 0.0 | 6.58 Comm | 0.018321 | 0.018321 | 0.018321 | 0.0 | 3.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.12 Other | | 0.05207 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1657295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657295 -389.2437 -389.2437 -258.99824 116.11971 -0.34282114 -892.77161 -389.2437 0 1657300 -389.24846 -389.24846 -227.79421 -100.427 -55.108903 -527.84673 -389.24846 0 1657400 -389.25172 -389.25172 9.5370943 -1.6894848 20.356498 9.9442692 -389.25172 0 1657500 -389.25182 -389.25182 -0.30720852 -0.26889095 1.5720936 -2.2248282 -389.25182 0 1657600 -389.25182 -389.25182 -1.0960827 -2.2027361 -2.2078825 1.1223705 -389.25182 0 1657700 -389.25182 -389.25182 -0.00024599818 -0.0021277759 -0.0026530634 0.0040428448 -389.25182 0 1657766 -389.25182 -389.25182 0.00044575331 0.00051528636 0.00038477811 0.00043719546 -389.25182 0 Loop time of 0.36357 on 1 procs for 471 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 = -389.243697004 -389.251821454 -389.251821454 Force two-norm initial, final = 1.12829 1.17071e-06 Force max component initial, final = 1.08043 6.23164e-07 Final line search alpha, max atom move = 1 6.23164e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27754 | 0.27754 | 0.27754 | 0.0 | 76.34 Neigh | 0.041873 | 0.041873 | 0.041873 | 0.0 | 11.52 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.12 Other | | 0.03111 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657766 -389.32975 -389.32975 -377.75899 -4.9131832 -15.973741 -1112.39 -389.32975 0 1657800 -389.34027 -389.34027 -67.161505 -126.41066 -67.127568 -7.9462831 -389.34027 0 1657900 -389.34157 -389.34157 4.5320032 6.392627 6.0566173 1.1467654 -389.34157 0 1658000 -389.34163 -389.34163 2.5357363 1.9581982 0.46599913 5.1830115 -389.34163 0 1658100 -389.34163 -389.34163 0.51008118 -1.5214074 2.5108111 0.54083978 -389.34163 0 1658200 -389.34163 -389.34163 0.016753133 -0.053032934 0.015860512 0.08743182 -389.34163 0 1658300 -389.34163 -389.34163 0.0021313971 -0.00047078349 0.0028865754 0.0039783994 -389.34163 0 1658319 -389.34163 -389.34163 -0.00017068765 7.409178e-06 -0.00098691319 0.00046744106 -389.34163 0 Loop time of 0.442892 on 1 procs for 553 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 = -389.329749007 -389.341633511 -389.341633511 Force two-norm initial, final = 1.3884 1.35187e-06 Force max component initial, final = 1.34545 1.19285e-06 Final line search alpha, max atom move = 1 1.19285e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34564 | 0.34564 | 0.34564 | 0.0 | 78.04 Neigh | 0.042081 | 0.042081 | 0.042081 | 0.0 | 9.50 Comm | 0.014886 | 0.014886 | 0.014886 | 0.0 | 3.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03966 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 118 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 : 1658319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658319 -389.4336 -389.4336 -471.84647 -124.91755 -41.653045 -1248.9688 -389.4336 0 1658400 -389.44771 -389.44771 -65.583878 -55.715959 -101.76011 -39.275562 -389.44771 0 1658500 -389.44801 -389.44801 -18.140793 -13.634792 -16.861349 -23.926238 -389.44801 0 1658600 -389.44806 -389.44806 6.0490716 13.211775 -1.0229432 5.9583834 -389.44806 0 1658700 -389.44807 -389.44807 1.0816256 -0.035696965 -3.5839114 6.8644851 -389.44807 0 1658800 -389.44807 -389.44807 -0.21426198 -0.22915217 -0.2487477 -0.16488608 -389.44807 0 1658900 -389.44807 -389.44807 -0.15172448 -0.22928697 -0.0005606794 -0.22532579 -389.44807 0 1659000 -389.44807 -389.44807 -0.2446561 -0.39911015 0.082124966 -0.41698311 -389.44807 0 1659100 -389.44807 -389.44807 -0.027806977 -0.019369629 0.052894196 -0.1169455 -389.44807 0 1659200 -389.44807 -389.44807 -0.0017000996 0.0033217011 0.00052274887 -0.0089447488 -389.44807 0 1659300 -389.44807 -389.44807 -0.00011832104 -0.00064581954 0.00094058455 -0.00064972812 -389.44807 0 1659400 -389.44807 -389.44807 1.9250954e-05 6.7615829e-06 2.5364863e-05 2.5626415e-05 -389.44807 0 1659500 -389.44807 -389.44807 -1.0608751e-07 -1.5485459e-07 -6.4185173e-08 -9.9222774e-08 -389.44807 0 1659540 -389.44807 -389.44807 2.6044511e-09 1.6507661e-09 3.1426336e-09 3.0199536e-09 -389.44807 0 Loop time of 0.927314 on 1 procs for 1221 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433600474 -389.448067779 -389.448067779 Force two-norm initial, final = 1.56611 9.18912e-12 Force max component initial, final = 1.50949 3.79516e-12 Final line search alpha, max atom move = 1 3.79516e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72358 | 0.72358 | 0.72358 | 0.0 | 78.03 Neigh | 0.089838 | 0.089838 | 0.089838 | 0.0 | 9.69 Comm | 0.031323 | 0.031323 | 0.031323 | 0.0 | 3.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.12 Other | | 0.08128 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 252 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659540 -389.55319 -389.55319 -489.18998 -179.31599 -29.604889 -1258.6491 -389.55319 0 1659600 -389.56666 -389.56666 -17.307267 -18.373337 -18.522565 -15.025899 -389.56666 0 1659700 -389.56755 -389.56755 0.29982929 0.61839744 2.4628489 -2.1817585 -389.56755 0 1659800 -389.56755 -389.56755 1.1155277 -0.40928665 1.6701342 2.0857356 -389.56755 0 1659900 -389.56756 -389.56756 0.63683056 -0.087646898 0.094425985 1.9037126 -389.56756 0 1660000 -389.56756 -389.56756 -0.15274678 0.034498742 -0.2824053 -0.21033377 -389.56756 0 1660100 -389.56756 -389.56756 0.0065151228 0.0042594902 0.026575531 -0.011289653 -389.56756 0 1660200 -389.56756 -389.56756 0.0071810561 0.005429365 0.010179516 0.0059342871 -389.56756 0 1660300 -389.56756 -389.56756 -0.00010031908 -0.00023861127 0.00022554203 -0.00028788801 -389.56756 0 1660398 -389.56756 -389.56756 -2.2571809e-05 -3.1669574e-05 -1.7750671e-05 -1.8295181e-05 -389.56756 0 Loop time of 0.658959 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553192282 -389.567556242 -389.567556242 Force two-norm initial, final = 1.58773 4.91127e-08 Force max component initial, final = 1.51988 3.82105e-08 Final line search alpha, max atom move = 1 3.82105e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52646 | 0.52646 | 0.52646 | 0.0 | 79.89 Neigh | 0.048644 | 0.048644 | 0.048644 | 0.0 | 7.38 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 3.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.13 Other | | 0.06063 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660398 -389.67661 -389.67661 -441.49503 -193.73007 29.381151 -1160.1362 -389.67661 0 1660400 -389.67718 -389.67718 -149.89048 -228.01121 -279.20517 57.544958 -389.67718 0 1660500 -389.68848 -389.68848 -8.9688023 -22.963123 -7.4167339 3.4734502 -389.68848 0 1660600 -389.68854 -389.68854 1.6164437 -1.6529644 9.1571551 -2.6548595 -389.68854 0 1660700 -389.68854 -389.68854 0.59794306 -0.91400634 3.5141908 -0.80635525 -389.68854 0 1660800 -389.68854 -389.68854 -2.8824933 -2.4392224 -3.7061444 -2.502113 -389.68854 0 1660900 -389.68854 -389.68854 0.014447397 0.023955052 0.023279298 -0.0038921574 -389.68854 0 1661000 -389.68854 -389.68854 0.023922169 0.038596148 0.032293737 0.00087662175 -389.68854 0 1661100 -389.68854 -389.68854 0.00077668145 0.00031106128 0.00063372392 0.0013852591 -389.68854 0 1661200 -389.68854 -389.68854 1.0410021e-07 3.3114033e-08 1.6913733e-07 1.1004928e-07 -389.68854 0 1661300 -389.68854 -389.68854 -4.7103596e-09 8.3516903e-09 2.8672384e-08 -5.1155153e-08 -389.68854 0 1661320 -389.68854 -389.68854 -4.2240182e-09 -1.782016e-08 -3.3403884e-09 8.4884939e-09 -389.68854 0 Loop time of 0.706604 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.67661366 -389.688543927 -389.688543927 Force two-norm initial, final = 1.47087 2.62201e-11 Force max component initial, final = 1.3998 2.14869e-11 Final line search alpha, max atom move = 1 2.14869e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56518 | 0.56518 | 0.56518 | 0.0 | 79.99 Neigh | 0.0519 | 0.0519 | 0.0519 | 0.0 | 7.35 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 3.33 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.12 Other | | 0.06493 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 144 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 : 1661320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661320 -389.78742 -389.78742 -355.23798 -218.20007 113.57043 -961.08429 -389.78742 0 1661400 -389.79519 -389.79519 15.253119 54.437701 32.758759 -41.437104 -389.79519 0 1661500 -389.79542 -389.79542 -0.21600117 -0.40188007 0.049365961 -0.29548941 -389.79542 0 1661600 -389.79542 -389.79542 -0.49349196 -1.5058803 1.3534419 -1.3280375 -389.79542 0 1661700 -389.79542 -389.79542 -0.0084407404 -0.081563724 0.10149867 -0.045257166 -389.79542 0 1661800 -389.79542 -389.79542 0.0054908641 -0.036455806 0.071620546 -0.018692148 -389.79542 0 1661900 -389.79542 -389.79542 0.00021100503 0.00031356077 0.00011215043 0.00020730388 -389.79542 0 1662000 -389.79542 -389.79542 -2.3338135e-07 -5.0535469e-07 -3.1353562e-07 1.1874626e-07 -389.79542 0 1662100 -389.79542 -389.79542 -1.3053813e-07 -1.360197e-07 -1.4085663e-07 -1.1473805e-07 -389.79542 0 1662181 -389.79542 -389.79542 -7.2122913e-09 -2.4676936e-09 -8.5283048e-09 -1.0640875e-08 -389.79542 0 Loop time of 0.70023 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.787417154 -389.79542266 -389.79542266 Force two-norm initial, final = 1.2404 1.75512e-11 Force max component initial, final = 1.15888 1.28318e-11 Final line search alpha, max atom move = 1 1.28318e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55039 | 0.55039 | 0.55039 | 0.0 | 78.60 Neigh | 0.061854 | 0.061854 | 0.061854 | 0.0 | 8.83 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 3.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.12 Other | | 0.06361 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 163 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662181 -389.86976 -389.86976 -248.6862 -265.32636 201.53553 -682.26778 -389.86976 0 1662200 -389.8731 -389.8731 -16.688887 -192.79823 18.669923 124.06165 -389.8731 0 1662300 -389.87368 -389.87368 0.92977532 -3.0249139 13.65627 -7.8420305 -389.87368 0 1662400 -389.87369 -389.87369 0.088368724 0.23581459 1.3609202 -1.3316286 -389.87369 0 1662500 -389.87369 -389.87369 0.11717255 0.013818008 0.018171286 0.31952836 -389.87369 0 1662600 -389.87369 -389.87369 0.064027405 0.11469348 -0.047853683 0.12524242 -389.87369 0 1662644 -389.87369 -389.87369 0.0050705085 -0.0016112253 0.0068791324 0.0099436185 -389.87369 0 Loop time of 0.355493 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.869755259 -389.873688156 -389.873688156 Force two-norm initial, final = 0.945235 1.47732e-05 Force max component initial, final = 0.8223 1.19854e-05 Final line search alpha, max atom move = 1 1.19854e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28112 | 0.28112 | 0.28112 | 0.0 | 79.08 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 8.53 Comm | 0.011821 | 0.011821 | 0.011821 | 0.0 | 3.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.03171 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662644 -389.91345 -389.91345 -134.2717 -317.40402 276.59091 -362.00199 -389.91345 0 1662700 -389.91452 -389.91452 5.4901656 -5.5846584 7.6522915 14.402864 -389.91452 0 1662800 -389.91455 -389.91455 2.7279565 9.2083687 0.41362771 -1.438127 -389.91455 0 1662900 -389.91455 -389.91455 -0.48144388 -1.5530572 2.1515119 -2.0427863 -389.91455 0 1663000 -389.91455 -389.91455 0.070711236 0.21553562 0.35542926 -0.35883117 -389.91455 0 1663100 -389.91455 -389.91455 0.063978799 -0.085450791 0.4829221 -0.20553492 -389.91455 0 1663200 -389.91455 -389.91455 0.039036376 0.048640101 -0.1737808 0.24224982 -389.91455 0 1663300 -389.91455 -389.91455 0.19368855 0.092460088 0.26641027 0.22219531 -389.91455 0 1663400 -389.91455 -389.91455 -0.010055544 0.068045276 -0.048882302 -0.049329605 -389.91455 0 1663500 -389.91455 -389.91455 -2.1462154e-05 0.0001675019 -0.00038238967 0.0001505013 -389.91455 0 1663600 -389.91455 -389.91455 -1.0747115e-05 -1.4087748e-05 -1.0408191e-05 -7.7454062e-06 -389.91455 0 1663700 -389.91455 -389.91455 -7.5634527e-09 -9.2370445e-09 -2.8644981e-09 -1.0588816e-08 -389.91455 0 1663735 -389.91455 -389.91455 -3.4107221e-08 -8.6234518e-08 -1.1564968e-08 -4.5221776e-09 -389.91455 0 Loop time of 0.793856 on 1 procs for 1091 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 = -389.913445166 -389.914550827 -389.914550827 Force two-norm initial, final = 0.680369 1.05219e-10 Force max component initial, final = 0.436175 1.03908e-10 Final line search alpha, max atom move = 1 1.03908e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66947 | 0.66947 | 0.66947 | 0.0 | 84.33 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.80 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 3.10 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.14 Other | | 0.07626 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 60 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 : 1663735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663735 -389.91738 -389.91738 -20.952793 -346.05671 325.7436 -42.545277 -389.91738 0 1663800 -389.91749 -389.91749 0.74380245 0.65717926 1.2860516 0.28817644 -389.91749 0 1663900 -389.91749 -389.91749 -0.29350355 -0.57631397 -0.25799248 -0.046204201 -389.91749 0 1664000 -389.91749 -389.91749 -0.093419001 0.10101994 -0.087340872 -0.29393607 -389.91749 0 1664100 -389.91749 -389.91749 -0.00023252398 0.0024339898 0.0027214789 -0.0058530406 -389.91749 0 1664200 -389.91749 -389.91749 -0.0010026893 -0.00019956927 -0.0018300169 -0.00097848171 -389.91749 0 1664300 -389.91749 -389.91749 -2.4383338e-06 -2.797477e-06 -2.829371e-06 -1.6881535e-06 -389.91749 0 1664368 -389.91749 -389.91749 -1.9888269e-07 5.8188828e-07 1.0068308e-06 -2.1853671e-06 -389.91749 0 Loop time of 0.470047 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.917380127 -389.917490044 -389.917490044 Force two-norm initial, final = 0.574917 3.03639e-09 Force max component initial, final = 0.416903 2.63276e-09 Final line search alpha, max atom move = 1 2.63276e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40719 | 0.40719 | 0.40719 | 0.0 | 86.63 Neigh | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.40 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.95 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.13 Other | | 0.04641 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1664368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664368 -389.93554 -389.93554 -56.657254 -10.530263 -2.2469179 -157.19458 -389.93554 0 1664400 -389.93573 -389.93573 -1.364061 -4.6823509 -1.319855 1.910023 -389.93573 0 1664500 -389.93574 -389.93574 0.90496429 6.2327319 -2.3627386 -1.1551004 -389.93574 0 1664600 -389.93574 -389.93574 0.4301371 0.83966642 0.71899935 -0.26825448 -389.93574 0 1664700 -389.93574 -389.93574 0.027170118 0.064608732 0.027910419 -0.011008798 -389.93574 0 1664739 -389.93574 -389.93574 7.874865e-05 -0.0017927339 -0.0017747324 0.0038037122 -389.93574 0 Loop time of 0.294238 on 1 procs for 371 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 = -389.935542145 -389.935738755 -389.935738755 Force two-norm initial, final = 0.197654 1.26251e-05 Force max component initial, final = 0.189372 4.58242e-06 Final line search alpha, max atom move = 1 4.58242e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23813 | 0.23813 | 0.23813 | 0.0 | 80.93 Neigh | 0.019052 | 0.019052 | 0.019052 | 0.0 | 6.48 Comm | 0.0095301 | 0.0095301 | 0.0095301 | 0.0 | 3.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.13 Other | | 0.02708 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1664739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664739 -389.9106 -389.9106 83.616362 -336.35479 362.43429 224.76958 -389.9106 0 1664800 -389.91107 -389.91107 -10.791471 -12.792521 2.5284601 -22.110352 -389.91107 0 1664900 -389.91108 -389.91108 -0.45307373 -2.6623777 5.5717688 -4.2686123 -389.91108 0 1665000 -389.91108 -389.91108 -0.26432363 -0.13210342 -0.6667607 0.0058932316 -389.91108 0 1665100 -389.91108 -389.91108 -0.0037103373 0.07731101 -0.14217482 0.053732796 -389.91108 0 1665200 -389.91108 -389.91108 -8.8787077e-06 0.00092081737 -0.0012305982 0.00028314468 -389.91108 0 1665300 -389.91108 -389.91108 -8.4391518e-07 -7.8804955e-07 -7.8212965e-07 -9.6156633e-07 -389.91108 0 1665392 -389.91108 -389.91108 3.0748706e-08 8.6835427e-08 -5.0789275e-09 1.0489617e-08 -389.91108 0 Loop time of 0.506706 on 1 procs for 653 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.910597653 -389.911079238 -389.911079238 Force two-norm initial, final = 0.658794 1.1254e-10 Force max component initial, final = 0.436598 1.04641e-10 Final line search alpha, max atom move = 1 1.04641e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42194 | 0.42194 | 0.42194 | 0.0 | 83.27 Neigh | 0.020596 | 0.020596 | 0.020596 | 0.0 | 4.06 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 3.11 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.13 Other | | 0.04764 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1665392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665392 -389.86461 -389.86461 176.89084 -270.34469 354.17041 446.8468 -389.86461 0 1665400 -389.86562 -389.86562 -3.3485473 3.7934732 -30.652752 16.813637 -389.86562 0 1665500 -389.86607 -389.86607 3.2772116 14.002906 0.90948841 -5.0807599 -389.86607 0 1665600 -389.86609 -389.86609 -0.0032473514 -0.23826146 0.16487179 0.063647618 -389.86609 0 1665700 -389.86609 -389.86609 0.013200038 0.096372895 -0.016341919 -0.040430862 -389.86609 0 1665777 -389.86609 -389.86609 -0.00013253007 -0.00011221906 -0.00013296809 -0.00015240306 -389.86609 0 Loop time of 0.285172 on 1 procs for 385 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 = -389.864609543 -389.866086418 -389.866086418 Force two-norm initial, final = 0.774004 5.81986e-07 Force max component initial, final = 0.53833 1.83599e-07 Final line search alpha, max atom move = 1 1.83599e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2327 | 0.2327 | 0.2327 | 0.0 | 81.60 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 6.07 Comm | 0.0089951 | 0.0089951 | 0.0089951 | 0.0 | 3.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.13 Other | | 0.02572 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1665777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665777 -389.81108 -389.81108 244.44454 -164.68046 325.28693 572.72713 -389.81108 0 1665800 -389.8131 -389.8131 6.9944513 7.2373512 6.8518827 6.8941199 -389.8131 0 1665900 -389.81334 -389.81334 -1.1848405 -1.7506168 4.0304548 -5.8343594 -389.81334 0 1666000 -389.81335 -389.81335 -0.4577668 -1.9936557 0.71106878 -0.090713456 -389.81335 0 1666100 -389.81335 -389.81335 1.064832 1.3511643 0.56338309 1.2799486 -389.81335 0 1666200 -389.81335 -389.81335 -0.0015647451 0.020778032 -0.0041362046 -0.021336062 -389.81335 0 1666300 -389.81335 -389.81335 -2.8537861e-05 0.0005002447 -0.00057645232 -9.4059655e-06 -389.81335 0 1666400 -389.81335 -389.81335 1.1824657e-05 2.0805621e-05 6.8065496e-06 7.8618006e-06 -389.81335 0 1666500 -389.81335 -389.81335 -8.758515e-08 -5.493414e-07 -4.1824707e-07 7.0483302e-07 -389.81335 0 1666600 -389.81335 -389.81335 -3.1477766e-09 -2.8444985e-09 -1.1888559e-09 -5.4099753e-09 -389.81335 0 1666627 -389.81335 -389.81335 1.6227281e-10 -1.9556372e-09 -8.4191243e-11 2.5266469e-09 -389.81335 0 Loop time of 0.661884 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 = -389.81108299 -389.813349861 -389.813349861 Force two-norm initial, final = 0.837634 5.92434e-12 Force max component initial, final = 0.690112 3.04447e-12 Final line search alpha, max atom move = 1 3.04447e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53815 | 0.53815 | 0.53815 | 0.0 | 81.31 Neigh | 0.040255 | 0.040255 | 0.040255 | 0.0 | 6.08 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 3.23 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.12 Other | | 0.06112 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 112 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 : 1666627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666627 -389.76116 -389.76116 282.31983 -35.73965 284.71819 597.98093 -389.76116 0 1666700 -389.76352 -389.76352 0.99547699 47.408058 2.0574703 -46.479097 -389.76352 0 1666800 -389.76359 -389.76359 -0.19469188 5.1251867 -1.6283344 -4.080928 -389.76359 0 1666900 -389.7636 -389.7636 -0.033638546 -0.048231652 -0.44735848 0.39467449 -389.7636 0 1667000 -389.7636 -389.7636 0.032474106 -0.010677845 -0.0053445094 0.11344467 -389.7636 0 1667100 -389.7636 -389.7636 -0.0077477905 -0.011360831 0.0071463801 -0.01902892 -389.7636 0 1667200 -389.7636 -389.7636 -0.000439855 -0.001139226 -3.7508402e-05 -0.00014283063 -389.7636 0 1667300 -389.7636 -389.7636 -2.2804003e-07 -1.7909253e-06 6.369281e-08 1.0431123e-06 -389.7636 0 1667400 -389.7636 -389.7636 4.168113e-07 7.6678093e-08 7.5831495e-07 4.1544086e-07 -389.7636 0 1667489 -389.7636 -389.7636 3.7629515e-10 1.3283233e-09 2.2217031e-09 -2.4211409e-09 -389.7636 0 Loop time of 0.639131 on 1 procs for 862 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.761158566 -389.763595496 -389.763595496 Force two-norm initial, final = 0.820459 6.54599e-12 Force max component initial, final = 0.720737 2.91825e-12 Final line search alpha, max atom move = 1 2.91825e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53193 | 0.53193 | 0.53193 | 0.0 | 83.23 Neigh | 0.026448 | 0.026448 | 0.026448 | 0.0 | 4.14 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 3.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.13 Other | | 0.05975 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1667489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667489 -389.72268 -389.72268 298.09381 96.361531 236.84713 561.07278 -389.72268 0 1667500 -389.72428 -389.72428 -24.520003 -7.4291961 -40.599609 -25.531204 -389.72428 0 1667600 -389.72479 -389.72479 -3.3532806 4.1489456 16.176456 -30.385243 -389.72479 0 1667700 -389.7248 -389.7248 1.8174931 -0.69511261 2.7398888 3.4077031 -389.7248 0 1667800 -389.72481 -389.72481 -1.5229366 1.0319219 -5.0285715 -0.5721602 -389.72481 0 1667900 -389.72481 -389.72481 0.45779517 0.87761736 0.17242369 0.32334447 -389.72481 0 1668000 -389.72481 -389.72481 -0.037005867 -0.11899129 0.10145709 -0.093483398 -389.72481 0 1668100 -389.72481 -389.72481 0.24311811 0.087170535 0.49912762 0.14305616 -389.72481 0 1668200 -389.72481 -389.72481 -0.25368179 -0.19319929 -0.34179587 -0.22605022 -389.72481 0 1668300 -389.72481 -389.72481 -0.0027995026 -0.0041928202 -0.0033731801 -0.00083250753 -389.72481 0 1668352 -389.72481 -389.72481 0.00049297352 0.00028182149 0.00080474582 0.00039235324 -389.72481 0 Loop time of 0.674818 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.722678758 -389.724807001 -389.724807001 Force two-norm initial, final = 0.762184 1.1334e-06 Force max component initial, final = 0.676471 9.7059e-07 Final line search alpha, max atom move = 1 9.7059e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54666 | 0.54666 | 0.54666 | 0.0 | 81.01 Neigh | 0.045004 | 0.045004 | 0.045004 | 0.0 | 6.67 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.18 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.06068 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668352 -389.69957 -389.69957 266.35297 150.47865 178.31057 470.26968 -389.69957 0 1668400 -389.70093 -389.70093 6.6906544 -3.7806314 4.8066345 19.04596 -389.70093 0 1668500 -389.701 -389.701 -0.35860303 -0.23743852 -0.77597336 -0.06239721 -389.701 0 1668600 -389.701 -389.701 0.6298272 0.57949376 0.88947047 0.42051736 -389.701 0 1668700 -389.701 -389.701 0.24785483 0.35393937 0.28570954 0.10391558 -389.701 0 1668800 -389.701 -389.701 -0.023629803 -0.0016962962 -0.014724154 -0.054468957 -389.701 0 1668900 -389.701 -389.701 -0.0022628017 -0.0019481811 0.008223711 -0.013063935 -389.701 0 1668977 -389.701 -389.701 0.00022491058 0.00057711109 0.00068831515 -0.00059069448 -389.701 0 Loop time of 0.506412 on 1 procs for 625 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 = -389.699565772 -389.700999892 -389.700999892 Force two-norm initial, final = 0.646817 1.5603e-06 Force max component initial, final = 0.56719 8.30445e-07 Final line search alpha, max atom move = 1 8.30445e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41655 | 0.41655 | 0.41655 | 0.0 | 82.26 Neigh | 0.025255 | 0.025255 | 0.025255 | 0.0 | 4.99 Comm | 0.016002 | 0.016002 | 0.016002 | 0.0 | 3.16 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.13 Other | | 0.04785 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1668977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668977 -389.68864 -389.68864 177.5147 85.001457 110.61969 336.92297 -389.68864 0 1669000 -389.68918 -389.68918 -55.688417 -20.272465 -88.424506 -58.36828 -389.68918 0 1669100 -389.68928 -389.68928 0.19905798 -0.17003081 -1.1112232 1.8784279 -389.68928 0 1669200 -389.68928 -389.68928 0.044374817 0.054948943 0.023809077 0.054366431 -389.68928 0 1669279 -389.68928 -389.68928 -0.0067301569 0.01107988 -0.041496084 0.010225734 -389.68928 0 Loop time of 0.245508 on 1 procs for 302 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 = -389.688638046 -389.689281635 -389.689281635 Force two-norm initial, final = 0.447457 6.0327e-05 Force max component initial, final = 0.406488 5.00749e-05 Final line search alpha, max atom move = 1 5.00749e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19945 | 0.19945 | 0.19945 | 0.0 | 81.24 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 6.23 Comm | 0.0077894 | 0.0077894 | 0.0077894 | 0.0 | 3.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.13 Other | | 0.02262 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1669279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669279 -389.68216 -389.68216 91.320581 15.418354 49.127677 209.41571 -389.68216 0 1669300 -389.68231 -389.68231 4.0315752 4.227903 5.1805642 2.6862583 -389.68231 0 1669400 -389.68235 -389.68235 -0.44248323 2.6605636 -6.7158281 2.7278149 -389.68235 0 1669500 -389.68235 -389.68235 -0.064313558 -0.14074486 -0.26227093 0.21007512 -389.68235 0 1669600 -389.68235 -389.68235 -0.084339168 -0.20704429 0.048624519 -0.09459773 -389.68235 0 1669700 -389.68235 -389.68235 -0.013230219 -0.010582685 -0.015459865 -0.013648108 -389.68235 0 1669800 -389.68235 -389.68235 0.0018057668 0.0015258098 0.0011183699 0.0027731206 -389.68235 0 1669900 -389.68235 -389.68235 -0.00037633042 -0.0007627297 -0.00017490471 -0.00019135684 -389.68235 0 1670000 -389.68235 -389.68235 -6.3891153e-07 2.4568346e-05 -2.0916145e-05 -5.568936e-06 -389.68235 0 1670071 -389.68235 -389.68235 3.9739276e-10 8.368548e-09 8.8908768e-09 -1.6067246e-08 -389.68235 0 Loop time of 0.598668 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.682160254 -389.682345823 -389.682345823 Force two-norm initial, final = 0.262503 4.11261e-11 Force max component initial, final = 0.252707 1.93886e-11 Final line search alpha, max atom move = 1 1.93886e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50894 | 0.50894 | 0.50894 | 0.0 | 85.01 Neigh | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.31 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.01 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.14 Other | | 0.05689 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1670071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670071 -389.67693 -389.67693 36.801763 4.5515335 -1.912939 107.7667 -389.67693 0 1670100 -389.67696 -389.67696 0.3042237 -0.62289708 -1.4986974 3.0342656 -389.67696 0 1670200 -389.67697 -389.67697 0.058937375 0.37074747 -0.24270593 0.048770585 -389.67697 0 1670223 -389.67697 -389.67697 6.4702404e-05 -0.004028278 0.028157883 -0.023935498 -389.67697 0 Loop time of 0.110773 on 1 procs for 152 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 = -389.676927573 -389.676967686 -389.676967686 Force two-norm initial, final = 0.131534 9.40361e-05 Force max component initial, final = 0.130059 3.39846e-05 Final line search alpha, max atom move = 1 3.39846e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092242 | 0.092242 | 0.092242 | 0.0 | 83.27 Neigh | 0.0048959 | 0.0048959 | 0.0048959 | 0.0 | 4.42 Comm | 0.0033927 | 0.0033927 | 0.0033927 | 0.0 | 3.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.12 Other | | 0.01007 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1670223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670223 -389.67726 -389.67726 -28.137218 -46.60345 -54.724951 16.916747 -389.67726 0 1670300 -389.67739 -389.67739 -0.00083371859 -0.14746882 -0.0094334708 0.15440113 -389.67739 0 1670400 -389.67739 -389.67739 0.001295457 0.013151173 -0.0099820865 0.00071728494 -389.67739 0 1670500 -389.67739 -389.67739 0.00066122003 0.0012765306 0.00051862197 0.00018850754 -389.67739 0 1670554 -389.67739 -389.67739 0.00015930239 0.00059160783 -3.7462149e-05 -7.6238504e-05 -389.67739 0 Loop time of 0.253804 on 1 procs for 331 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 = -389.677258355 -389.677388889 -389.677388889 Force two-norm initial, final = 0.105086 7.23724e-07 Force max component initial, final = 0.0660482 7.14015e-07 Final line search alpha, max atom move = 1 7.14015e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21794 | 0.21794 | 0.21794 | 0.0 | 85.87 Neigh | 0.0031664 | 0.0031664 | 0.0031664 | 0.0 | 1.25 Comm | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 3.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.13 Other | | 0.02466 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1670554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670554 -389.68922 -389.68922 -73.377049 -84.344619 -104.44536 -31.341164 -389.68922 0 1670600 -389.68962 -389.68962 -0.48222451 -0.31293597 -1.5337715 0.40003394 -389.68962 0 1670700 -389.68962 -389.68962 -0.13498184 -0.08359676 0.4169257 -0.73827446 -389.68962 0 1670800 -389.68962 -389.68962 -0.024186671 -0.045416393 -0.28597458 0.25883096 -389.68962 0 1670900 -389.68962 -389.68962 0.046081277 0.0018403526 0.11155989 0.024843586 -389.68962 0 1670947 -389.68962 -389.68962 0.00011915381 -0.00036863782 0.0014033038 -0.00067720454 -389.68962 0 Loop time of 0.307813 on 1 procs for 393 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.689219224 -389.689620193 -389.689620193 Force two-norm initial, final = 0.190373 4.39943e-06 Force max component initial, final = 0.126051 1.69345e-06 Final line search alpha, max atom move = 1 1.69345e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25774 | 0.25774 | 0.25774 | 0.0 | 83.73 Neigh | 0.010481 | 0.010481 | 0.010481 | 0.0 | 3.41 Comm | 0.0095124 | 0.0095124 | 0.0095124 | 0.0 | 3.09 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.13 Other | | 0.02962 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1670947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670947 -389.71348 -389.71348 -56.072576 -15.886357 -139.69263 -12.638743 -389.71348 0 1671000 -389.71405 -389.71405 0.74315712 4.7639648 0.11456569 -2.6490592 -389.71405 0 1671100 -389.71405 -389.71405 -0.99003652 -2.0847244 -0.30069313 -0.58469201 -389.71405 0 1671200 -389.71405 -389.71405 0.46149485 -0.50456829 1.0396007 0.84945218 -389.71405 0 1671300 -389.71405 -389.71405 0.072954135 -0.98162347 2.143478 -0.94299212 -389.71405 0 1671400 -389.71405 -389.71405 0.0074924508 0.0050851213 0.0091764743 0.0082157569 -389.71405 0 1671500 -389.71405 -389.71405 0.0002667231 0.0010751932 1.8791952e-05 -0.00029381589 -389.71405 0 1671600 -389.71405 -389.71405 1.4085755e-05 -9.9995922e-05 6.5877873e-05 7.6375315e-05 -389.71405 0 1671700 -389.71405 -389.71405 3.2646646e-07 -1.2263801e-06 -2.3535481e-07 2.4411343e-06 -389.71405 0 1671737 -389.71405 -389.71405 7.8166661e-10 8.1719645e-08 -4.7296294e-08 -3.2078351e-08 -389.71405 0 Loop time of 0.559992 on 1 procs for 790 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.713478805 -389.714050434 -389.714050434 Force two-norm initial, final = 0.20377 1.25892e-10 Force max component initial, final = 0.168572 9.86063e-11 Final line search alpha, max atom move = 1 9.86063e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48119 | 0.48119 | 0.48119 | 0.0 | 85.93 Neigh | 0.0074828 | 0.0074828 | 0.0074828 | 0.0 | 1.34 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.05362 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1671737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671737 -389.74495 -389.74495 -1.7701291 115.64075 -162.36626 41.415122 -389.74495 0 1671800 -389.74552 -389.74552 -0.63346049 -0.50695779 -0.48718298 -0.90624071 -389.74552 0 1671900 -389.74552 -389.74552 -0.30037737 -0.38642634 -0.154757 -0.35994877 -389.74552 0 1672000 -389.74552 -389.74552 -0.2046041 -0.25654386 -0.24874741 -0.10852103 -389.74552 0 1672100 -389.74552 -389.74552 0.0001966321 0.0028803797 -0.00050853383 -0.0017819496 -389.74552 0 1672200 -389.74552 -389.74552 3.2405638e-05 -2.2848069e-05 -9.5046403e-05 0.00021511139 -389.74552 0 1672247 -389.74552 -389.74552 -2.9526963e-07 -4.3323351e-06 3.7590261e-06 -3.1249988e-07 -389.74552 0 Loop time of 0.382407 on 1 procs for 510 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 = -389.744953908 -389.74552296 -389.74552296 Force two-norm initial, final = 0.270351 8.72196e-09 Force max component initial, final = 0.195914 5.22697e-09 Final line search alpha, max atom move = 1 5.22697e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32601 | 0.32601 | 0.32601 | 0.0 | 85.25 Neigh | 0.0077124 | 0.0077124 | 0.0077124 | 0.0 | 2.02 Comm | 0.01144 | 0.01144 | 0.01144 | 0.0 | 2.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03666 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1672247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672247 -389.77658 -389.77658 35.343824 213.97518 -181.22087 73.27716 -389.77658 0 1672300 -389.77706 -389.77706 -0.42229718 -4.3667262 2.6094449 0.49038981 -389.77706 0 1672400 -389.77706 -389.77706 0.019223638 -0.11789815 0.083306908 0.092262154 -389.77706 0 1672500 -389.77706 -389.77706 0.044084677 0.10154333 0.079552147 -0.048841448 -389.77706 0 1672600 -389.77706 -389.77706 0.00094723239 -0.031890696 0.033643446 0.0010889468 -389.77706 0 1672700 -389.77706 -389.77706 6.4473452e-05 0.00010448088 8.5612095e-05 3.327378e-06 -389.77706 0 1672800 -389.77706 -389.77706 7.7593358e-06 1.0378544e-05 7.1112628e-06 5.7882004e-06 -389.77706 0 1672900 -389.77706 -389.77706 8.2432386e-09 4.9182199e-09 1.3304415e-08 6.5070811e-09 -389.77706 0 1672943 -389.77706 -389.77706 -5.6742475e-08 -7.9481347e-08 -5.7107441e-08 -3.3638638e-08 -389.77706 0 Loop time of 0.511074 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 = -389.77658499 -389.777057105 -389.777057105 Force two-norm initial, final = 0.363892 1.2515e-10 Force max component initial, final = 0.258179 9.58896e-11 Final line search alpha, max atom move = 1 9.58896e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43518 | 0.43518 | 0.43518 | 0.0 | 85.15 Neigh | 0.011866 | 0.011866 | 0.011866 | 0.0 | 2.32 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 3.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.13 Other | | 0.04794 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1672943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672943 -389.80142 -389.80142 36.507722 252.03886 -199.52647 57.010776 -389.80142 0 1673000 -389.80172 -389.80172 0.062866075 0.68338531 -1.0284209 0.53363377 -389.80172 0 1673100 -389.80172 -389.80172 -0.44107983 -0.62003936 0.11815621 -0.82135633 -389.80172 0 1673200 -389.80172 -389.80172 -0.056439307 -0.038059684 0.011554827 -0.14281306 -389.80172 0 1673300 -389.80172 -389.80172 -0.00075790868 0.0033934973 0.0006384105 -0.0063056339 -389.80172 0 1673400 -389.80172 -389.80172 -8.9403491e-05 -6.8116866e-05 -0.00026485087 6.4757261e-05 -389.80172 0 1673500 -389.80172 -389.80172 -9.7014292e-08 -2.1207327e-06 -4.8048957e-07 2.3101794e-06 -389.80172 0 1673600 -389.80172 -389.80172 -7.3919995e-09 1.5004335e-09 -2.046862e-08 -3.2078123e-09 -389.80172 0 1673672 -389.80172 -389.80172 -8.6938241e-10 -4.5050556e-09 -1.4084578e-09 3.3053661e-09 -389.80172 0 Loop time of 0.534446 on 1 procs for 729 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.801424581 -389.801719135 -389.801719135 Force two-norm initial, final = 0.401028 7.95972e-12 Force max component initial, final = 0.304111 5.43502e-12 Final line search alpha, max atom move = 1 5.43502e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46363 | 0.46363 | 0.46363 | 0.0 | 86.75 Neigh | 0.0025654 | 0.0025654 | 0.0025654 | 0.0 | 0.48 Comm | 0.015699 | 0.015699 | 0.015699 | 0.0 | 2.94 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.13 Other | | 0.05171 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1673672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673672 -389.81275 -389.81275 12.523696 241.21296 -215.21022 11.568348 -389.81275 0 1673700 -389.81285 -389.81285 0.39765503 0.63738412 0.32242488 0.2331561 -389.81285 0 1673800 -389.81285 -389.81285 0.030330562 0.038558823 0.025455576 0.026977287 -389.81285 0 1673900 -389.81285 -389.81285 -0.00083730317 0.0030606295 -0.0043762674 -0.0011962717 -389.81285 0 1674000 -389.81285 -389.81285 -0.001258743 0.0032191524 -0.0078076865 0.00081230511 -389.81285 0 1674100 -389.81285 -389.81285 2.6217756e-05 1.9060909e-05 2.3969577e-05 3.5622781e-05 -389.81285 0 1674200 -389.81285 -389.81285 6.0279102e-09 -2.0407351e-08 7.1119913e-08 -3.2628831e-08 -389.81285 0 1674254 -389.81285 -389.81285 7.4897585e-10 1.5801483e-09 7.7546036e-10 -1.0868107e-10 -389.81285 0 Loop time of 0.421198 on 1 procs for 582 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 = -389.812751593 -389.812850835 -389.812850835 Force two-norm initial, final = 0.391753 3.48616e-12 Force max component initial, final = 0.291055 1.90633e-12 Final line search alpha, max atom move = 1 1.90633e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3679 | 0.3679 | 0.3679 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 2.87 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.14 Other | | 0.0405 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674254 -389.80394 -389.80394 -9.3584642 201.70287 -222.12456 -7.6537011 -389.80394 0 1674300 -389.80402 -389.80402 1.1273308 0.014393285 0.31439529 3.0532037 -389.80402 0 1674400 -389.80402 -389.80402 -0.11699029 -0.17637311 -0.08468268 -0.089915066 -389.80402 0 1674449 -389.80402 -389.80402 0.0074365829 0.010103896 0.011119498 0.0010863548 -389.80402 0 Loop time of 0.150938 on 1 procs for 195 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 = -389.803943042 -389.804016788 -389.804016788 Force two-norm initial, final = 0.363178 2.13213e-05 Force max component initial, final = 0.268023 1.34193e-05 Final line search alpha, max atom move = 1 1.34193e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13029 | 0.13029 | 0.13029 | 0.0 | 86.32 Neigh | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.85 Comm | 0.0044036 | 0.0044036 | 0.0044036 | 0.0 | 2.92 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.13 Other | | 0.01472 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1674449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674449 -389.7692 -389.7692 -1.3160482 150.78102 -212.46473 57.735558 -389.7692 0 1674500 -389.7698 -389.7698 -0.41200491 0.9025233 2.634585 -4.773123 -389.7698 0 1674600 -389.76981 -389.76981 0.33793061 0.29711889 0.40163308 0.31503987 -389.76981 0 1674700 -389.76981 -389.76981 0.087371753 0.35647575 0.098052201 -0.1924127 -389.76981 0 1674800 -389.76981 -389.76981 -0.027523897 0.099728645 0.039439211 -0.22173955 -389.76981 0 1674893 -389.76981 -389.76981 -0.0020486782 0.022374325 -0.005856742 -0.022663618 -389.76981 0 Loop time of 0.352109 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.769201604 -389.769810377 -389.769810377 Force two-norm initial, final = 0.339684 3.93393e-05 Force max component initial, final = 0.256366 2.73459e-05 Final line search alpha, max atom move = 1 2.73459e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29752 | 0.29752 | 0.29752 | 0.0 | 84.50 Neigh | 0.0091901 | 0.0091901 | 0.0091901 | 0.0 | 2.61 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 3.01 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.13 Other | | 0.03426 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1674893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674893 -389.70589 -389.70589 52.069328 104.06056 -180.95566 233.10309 -389.70589 0 1674900 -389.70768 -389.70768 30.48766 20.359587 13.186108 57.917284 -389.70768 0 1675000 -389.70809 -389.70809 -2.1856404 -0.70786839 -4.5548063 -1.2942466 -389.70809 0 1675100 -389.70809 -389.70809 -0.14455264 -0.12961848 -0.28670613 -0.017333307 -389.70809 0 1675200 -389.70809 -389.70809 -0.0023375832 -0.018693213 -0.0048479116 0.016528375 -389.70809 0 1675300 -389.70809 -389.70809 0.00017524019 0.00024896987 -1.5898947e-05 0.00029264964 -389.70809 0 1675400 -389.70809 -389.70809 4.1543176e-08 1.8719604e-08 6.888587e-08 3.7024054e-08 -389.70809 0 1675500 -389.70809 -389.70809 -8.1286518e-09 -3.2948425e-08 1.0658669e-08 -2.0961993e-09 -389.70809 0 1675519 -389.70809 -389.70809 -1.4847723e-09 -3.6620365e-09 3.4183791e-10 -1.1341183e-09 -389.70809 0 Loop time of 0.477129 on 1 procs for 626 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.705890375 -389.708089923 -389.708089923 Force two-norm initial, final = 0.428756 5.6215e-12 Force max component initial, final = 0.281281 4.41932e-12 Final line search alpha, max atom move = 1 4.41932e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39575 | 0.39575 | 0.39575 | 0.0 | 82.94 Neigh | 0.020793 | 0.020793 | 0.020793 | 0.0 | 4.36 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.12 Other | | 0.04483 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1675519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675519 -389.61759 -389.61759 151.78272 82.383605 -127.62159 500.58614 -389.61759 0 1675600 -389.62255 -389.62255 -26.663202 -38.783219 -26.166825 -15.03956 -389.62255 0 1675700 -389.6226 -389.6226 -1.6789604 1.1313721 -7.7151777 1.5469244 -389.6226 0 1675800 -389.6226 -389.6226 -0.12173074 0.18983683 -0.19907201 -0.35595704 -389.6226 0 1675900 -389.6226 -389.6226 -0.023916208 0.37228227 -0.62006249 0.1760316 -389.6226 0 1675984 -389.6226 -389.6226 0.00014848434 -0.0022258801 -0.00071665124 0.0033879844 -389.6226 0 Loop time of 0.370969 on 1 procs for 465 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617587223 -389.622602158 -389.622602158 Force two-norm initial, final = 0.698149 6.76666e-06 Force max component initial, final = 0.604129 4.08859e-06 Final line search alpha, max atom move = 1 4.08859e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29271 | 0.29271 | 0.29271 | 0.0 | 78.91 Neigh | 0.032416 | 0.032416 | 0.032416 | 0.0 | 8.74 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 3.32 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.04 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03289 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 86 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 : 1675984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675984 -389.51508 -389.51508 274.22088 97.29022 -61.405697 786.77813 -389.51508 0 1676000 -389.52255 -389.52255 -23.694844 -21.140713 -16.104064 -33.839754 -389.52255 0 1676100 -389.52345 -389.52345 -4.1609178 -21.955611 7.2487025 2.2241546 -389.52345 0 1676200 -389.52347 -389.52347 -0.2516581 -0.3798227 0.27690873 -0.65206033 -389.52347 0 1676300 -389.52347 -389.52347 -0.39219212 -0.17953214 -0.36519978 -0.63184443 -389.52347 0 1676400 -389.52347 -389.52347 0.39308636 0.38826737 0.30542498 0.48556675 -389.52347 0 1676500 -389.52347 -389.52347 0.014805864 -0.079890759 0.01544812 0.10886023 -389.52347 0 1676600 -389.52347 -389.52347 0.0031195852 0.00060911467 -0.014426371 0.023176012 -389.52347 0 1676700 -389.52347 -389.52347 0.0014606058 0.00020072925 0.0035189818 0.0006621064 -389.52347 0 1676800 -389.52347 -389.52347 5.4129713e-06 3.2080868e-06 2.7634364e-06 1.0267391e-05 -389.52347 0 1676900 -389.52347 -389.52347 -8.1074361e-09 3.1759452e-07 -2.4180077e-07 -1.0011606e-07 -389.52347 0 1677000 -389.52347 -389.52347 2.3260979e-09 3.4471237e-09 4.5787529e-09 -1.0475829e-09 -389.52347 0 1677049 -389.52347 -389.52347 -5.7555285e-09 -8.5416879e-09 5.9580339e-09 -1.4682932e-08 -389.52347 0 Loop time of 0.792567 on 1 procs for 1065 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 = -389.515075034 -389.52346784 -389.52346784 Force two-norm initial, final = 1.03015 2.18224e-11 Force max component initial, final = 0.949791 1.7725e-11 Final line search alpha, max atom move = 1 1.7725e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6689 | 0.6689 | 0.6689 | 0.0 | 84.40 Neigh | 0.025242 | 0.025242 | 0.025242 | 0.0 | 3.18 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 3.00 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.07348 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 1677049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677049 -389.41261 -389.41261 362.79253 118.05923 -6.0795898 976.39794 -389.41261 0 1677100 -389.42282 -389.42282 -5.9400253 -6.3593012 -11.524213 0.063437722 -389.42282 0 1677200 -389.42322 -389.42322 1.1108474 2.6192762 1.1713829 -0.458117 -389.42322 0 1677300 -389.42322 -389.42322 0.68104997 1.4143504 -0.86118144 1.4899809 -389.42322 0 1677400 -389.42322 -389.42322 0.21351499 0.16190012 0.24578283 0.23286203 -389.42322 0 1677500 -389.42322 -389.42322 0.022733573 -0.026756323 0.024407698 0.070549342 -389.42322 0 1677600 -389.42322 -389.42322 -0.00020621983 3.6155694e-05 0.00092059897 -0.0015754142 -389.42322 0 1677700 -389.42322 -389.42322 2.3301729e-05 1.8304149e-05 -0.00011603167 0.00016763271 -389.42322 0 1677800 -389.42322 -389.42322 -4.9813211e-08 6.126002e-07 6.0047346e-07 -1.3625133e-06 -389.42322 0 1677900 -389.42322 -389.42322 -1.3003147e-07 -1.0280401e-07 -2.3961924e-07 -4.7671145e-08 -389.42322 0 1677950 -389.42322 -389.42322 -1.5558454e-09 -1.0116818e-09 -3.0502872e-09 -6.0556728e-10 -389.42322 0 Loop time of 0.684557 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412611242 -389.423222719 -389.423222719 Force two-norm initial, final = 1.25732 5.47799e-12 Force max component initial, final = 1.17925 3.68605e-12 Final line search alpha, max atom move = 1 3.68605e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56065 | 0.56065 | 0.56065 | 0.0 | 81.90 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 5.95 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.12 Other | | 0.06084 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1677950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677950 -389.31948 -389.31948 351.14739 63.510968 2.7905937 987.1406 -389.31948 0 1678000 -389.32928 -389.32928 -20.586893 48.560927 -60.508276 -49.81333 -389.32928 0 1678100 -389.32965 -389.32965 2.0796968 24.424784 -24.224176 6.0384822 -389.32965 0 1678200 -389.32967 -389.32967 0.25658145 0.30022804 0.16388706 0.30562925 -389.32967 0 1678300 -389.32967 -389.32967 0.18656974 -0.43023806 0.72581563 0.26413166 -389.32967 0 1678400 -389.32967 -389.32967 -0.027098336 -0.053448178 -0.012875833 -0.014970997 -389.32967 0 1678500 -389.32967 -389.32967 -0.0082316263 -0.0014122514 -0.018474309 -0.0048083182 -389.32967 0 1678600 -389.32967 -389.32967 -0.0051435095 -0.011512508 -0.00089104616 -0.0030269739 -389.32967 0 1678609 -389.32967 -389.32967 -7.1403015e-05 -0.00088944539 -0.0010779219 0.0017531582 -389.32967 0 Loop time of 0.544313 on 1 procs for 659 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 = -389.319475266 -389.329669845 -389.329669845 Force two-norm initial, final = 1.26179 3.02201e-06 Force max component initial, final = 1.19293 2.11869e-06 Final line search alpha, max atom move = 1 2.11869e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42034 | 0.42034 | 0.42034 | 0.0 | 77.22 Neigh | 0.058589 | 0.058589 | 0.058589 | 0.0 | 10.76 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 3.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04649 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 156 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 : 1678609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678609 -389.23501 -389.23501 262.68566 -76.04547 -31.422257 895.52472 -389.23501 0 1678700 -389.24329 -389.24329 -4.0119291 -5.6511904 -5.994832 -0.38976472 -389.24329 0 1678800 -389.24333 -389.24333 -0.17359001 1.038533 -1.6337001 0.074397095 -389.24333 0 1678900 -389.24334 -389.24334 2.9468896 4.7974153 1.7987693 2.2444841 -389.24334 0 1679000 -389.24334 -389.24334 -0.1267029 -0.10847623 -0.15124632 -0.12038614 -389.24334 0 1679055 -389.24334 -389.24334 0.0012900771 0.013839028 -0.022585873 0.012617077 -389.24334 0 Loop time of 0.379123 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235006358 -389.243336128 -389.243336128 Force two-norm initial, final = 1.14713 3.65119e-05 Force max component initial, final = 1.08283 2.73214e-05 Final line search alpha, max atom move = 1 2.73214e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30018 | 0.30018 | 0.30018 | 0.0 | 79.18 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 8.37 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 3.29 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.12 Other | | 0.03423 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1679055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679055 -389.15584 -389.15584 190.55365 -181.87535 -46.188195 799.72449 -389.15584 0 1679100 -389.16219 -389.16219 -34.765789 -32.433624 5.7565077 -77.62025 -389.16219 0 1679200 -389.16247 -389.16247 -1.1748517 -29.771584 9.0114335 17.235595 -389.16247 0 1679300 -389.16249 -389.16249 -1.1208209 -0.82738332 -2.6053879 0.070308351 -389.16249 0 1679400 -389.1625 -389.1625 0.92852228 1.0092486 1.4113971 0.36492117 -389.1625 0 1679500 -389.1625 -389.1625 0.030342412 0.016590471 0.059610917 0.014825847 -389.1625 0 1679600 -389.1625 -389.1625 -0.0005881271 -0.00060616697 -0.00055711121 -0.00060110311 -389.1625 0 1679700 -389.1625 -389.1625 -0.00013859392 -8.8859502e-05 -0.00019228469 -0.00013463756 -389.1625 0 1679800 -389.1625 -389.1625 4.870852e-07 5.0770509e-07 4.8055927e-07 4.7299125e-07 -389.1625 0 1679846 -389.1625 -389.1625 -9.2079393e-09 -3.7535901e-08 -2.2181546e-08 3.2093629e-08 -389.1625 0 Loop time of 0.61793 on 1 procs for 791 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 = -389.155842499 -389.162495496 -389.162495496 Force two-norm initial, final = 1.04504 6.70435e-11 Force max component initial, final = 0.967441 4.54315e-11 Final line search alpha, max atom move = 1 4.54315e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49287 | 0.49287 | 0.49287 | 0.0 | 79.76 Neigh | 0.049818 | 0.049818 | 0.049818 | 0.0 | 8.06 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.28 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.12 Other | | 0.05409 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 146 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 : 1679846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679846 -389.08266 -389.08266 185.20811 -168.51838 -8.8931958 733.03591 -389.08266 0 1679900 -389.08807 -389.08807 5.9977445 10.535797 9.245256 -1.7878197 -389.08807 0 1680000 -389.08824 -389.08824 1.4652346 1.7522966 1.0578343 1.585573 -389.08824 0 1680100 -389.08824 -389.08824 0.056196578 0.20978066 -0.0072185294 -0.033972396 -389.08824 0 1680200 -389.08824 -389.08824 -0.01129619 -0.013025197 -0.015319038 -0.005544334 -389.08824 0 1680300 -389.08824 -389.08824 -0.00048690978 -0.001368765 -0.00053677885 0.00044481454 -389.08824 0 1680400 -389.08824 -389.08824 -0.00075392724 -0.0026157623 -0.0001728338 0.00052681438 -389.08824 0 1680500 -389.08824 -389.08824 -6.450588e-06 -4.291096e-06 -2.486072e-05 9.8000516e-06 -389.08824 0 1680534 -389.08824 -389.08824 -2.4499213e-06 -4.8620662e-06 -3.2115289e-06 7.2383124e-07 -389.08824 0 Loop time of 0.528174 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 = -389.08265682 -389.088241251 -389.088241251 Force two-norm initial, final = 0.955502 1.83784e-08 Force max component initial, final = 0.887111 5.88703e-09 Final line search alpha, max atom move = 1 5.88703e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42754 | 0.42754 | 0.42754 | 0.0 | 80.95 Neigh | 0.035575 | 0.035575 | 0.035575 | 0.0 | 6.74 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 3.19 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.13 Other | | 0.04741 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680534 -389.01945 -389.01945 209.48261 -85.519255 45.527316 668.43976 -389.01945 0 1680600 -389.02404 -389.02404 14.816797 -45.539119 59.635325 30.354186 -389.02404 0 1680700 -389.02412 -389.02412 -4.6263593 -3.3539682 -6.2162072 -4.3089025 -389.02412 0 1680800 -389.02412 -389.02412 0.71350253 -0.73108733 2.0448374 0.8267575 -389.02412 0 1680900 -389.02412 -389.02412 -0.023858831 0.0096506341 -0.34774188 0.26651476 -389.02412 0 1681000 -389.02412 -389.02412 -0.0034194054 0.03392846 -0.0033388996 -0.040847777 -389.02412 0 1681100 -389.02412 -389.02412 7.92072e-06 0.00028628646 -0.00015299361 -0.00010953069 -389.02412 0 1681124 -389.02412 -389.02412 6.03338e-05 0.00030224893 -0.00026785848 0.00014661096 -389.02412 0 Loop time of 0.476847 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 = -389.019448397 -389.024122614 -389.024122614 Force two-norm initial, final = 0.857569 5.61118e-07 Force max component initial, final = 0.80926 3.66106e-07 Final line search alpha, max atom move = 1 3.66106e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37913 | 0.37913 | 0.37913 | 0.0 | 79.51 Neigh | 0.038956 | 0.038956 | 0.038956 | 0.0 | 8.17 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 3.25 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.12 Other | | 0.04255 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 108 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 : 1681124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681124 -388.96946 -388.96946 215.98956 -7.077575 76.076739 578.96953 -388.96946 0 1681200 -388.973 -388.973 3.1823587 3.7374952 1.8470399 3.9625408 -388.973 0 1681300 -388.97305 -388.97305 -2.3932489 1.4513401 -3.2818297 -5.3492572 -388.97305 0 1681400 -388.97305 -388.97305 -0.97945862 -0.93524371 -0.93217328 -1.0709589 -388.97305 0 1681500 -388.97305 -388.97305 -0.036621161 -0.58444218 -0.30360131 0.77818001 -388.97305 0 1681600 -388.97305 -388.97305 -0.093950702 -0.042963862 -0.16900844 -0.069879802 -388.97305 0 1681700 -388.97305 -388.97305 -0.0022156706 -0.0027466015 -0.0012987833 -0.0026016269 -388.97305 0 1681800 -388.97305 -388.97305 -0.0024433904 -0.0083495823 -0.00018936773 0.001208779 -388.97305 0 1681900 -388.97305 -388.97305 -2.4917573e-07 1.5427991e-06 1.3574507e-06 -3.647777e-06 -388.97305 0 1682000 -388.97305 -388.97305 6.3767515e-09 8.1630755e-09 1.4367983e-08 -3.4008039e-09 -388.97305 0 1682092 -388.97305 -388.97305 2.6083081e-09 7.1732028e-09 -5.4705919e-10 1.1987807e-09 -388.97305 0 Loop time of 0.730524 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969461382 -388.973048967 -388.973048967 Force two-norm initial, final = 0.740771 8.9689e-12 Force max component initial, final = 0.701248 8.69206e-12 Final line search alpha, max atom move = 1 8.69206e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60571 | 0.60571 | 0.60571 | 0.0 | 82.91 Neigh | 0.031855 | 0.031855 | 0.031855 | 0.0 | 4.36 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 3.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.13 Other | | 0.06876 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1682092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682092 -388.93359 -388.93359 202.06665 57.40131 77.534856 471.26379 -388.93359 0 1682100 -388.93538 -388.93538 71.631857 273.55463 -105.71147 47.052415 -388.93538 0 1682200 -388.93606 -388.93606 -2.914016 -12.097528 -7.3348657 10.690346 -388.93606 0 1682300 -388.93606 -388.93606 -0.066789899 0.11554257 0.63327789 -0.94919016 -388.93606 0 1682400 -388.93606 -388.93606 0.077853949 0.13059544 0.13714235 -0.034175945 -388.93606 0 1682500 -388.93606 -388.93606 -0.014402513 0.091703102 -0.10627381 -0.028636829 -388.93606 0 1682600 -388.93606 -388.93606 -0.00012467353 -0.00021141298 -9.2757485e-05 -6.985013e-05 -388.93606 0 1682700 -388.93606 -388.93606 -8.4445291e-06 5.1596107e-05 -1.767691e-05 -5.9252785e-05 -388.93606 0 1682800 -388.93606 -388.93606 4.202294e-09 -1.5927238e-08 -1.1067682e-08 3.9601802e-08 -388.93606 0 1682862 -388.93606 -388.93606 4.0899122e-08 3.7463713e-08 5.4828098e-08 3.0405554e-08 -388.93606 0 Loop time of 0.577938 on 1 procs for 770 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 = -388.933590156 -388.936059738 -388.936059738 Force two-norm initial, final = 0.609423 9.19235e-11 Force max component initial, final = 0.571043 6.64597e-11 Final line search alpha, max atom move = 1 6.64597e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4829 | 0.4829 | 0.4829 | 0.0 | 83.56 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.62 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.18 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.05487 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1682862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682862 -388.9116 -388.9116 177.54722 114.03942 60.751176 357.85106 -388.9116 0 1682900 -388.91295 -388.91295 -12.842299 1.5742619 -13.854092 -26.247067 -388.91295 0 1683000 -388.91309 -388.91309 2.582205 5.6676667 1.1727617 0.90618662 -388.91309 0 1683100 -388.91309 -388.91309 -0.013052958 -0.041973438 -0.016183753 0.018998318 -388.91309 0 1683200 -388.91309 -388.91309 0.16884934 0.30327134 -0.41887372 0.62215039 -388.91309 0 1683300 -388.91309 -388.91309 0.00057481314 0.0081874785 -0.0023896101 -0.0040734289 -388.91309 0 1683400 -388.91309 -388.91309 4.2728727e-05 0.00035015573 -1.4771194e-05 -0.00020719836 -388.91309 0 1683500 -388.91309 -388.91309 1.3381263e-05 2.2824578e-05 1.6286041e-05 1.0331693e-06 -388.91309 0 1683600 -388.91309 -388.91309 3.7270052e-08 -7.15051e-07 7.8808432e-07 3.8776834e-08 -388.91309 0 1683625 -388.91309 -388.91309 1.730098e-08 3.6934633e-07 1.4471722e-07 -4.6216061e-07 -388.91309 0 Loop time of 0.554262 on 1 procs for 763 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 = -388.91160103 -388.913091693 -388.913091693 Force two-norm initial, final = 0.480567 9.48963e-10 Force max component initial, final = 0.433789 5.60283e-10 Final line search alpha, max atom move = 1 5.60283e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46043 | 0.46043 | 0.46043 | 0.0 | 83.07 Neigh | 0.025032 | 0.025032 | 0.025032 | 0.0 | 4.52 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.11 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.13 Other | | 0.05071 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1683625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683625 -388.9016 -388.9016 132.98803 128.05191 34.274323 236.63785 -388.9016 0 1683700 -388.90224 -388.90224 1.5431624 -1.5178277 2.1413772 4.0059376 -388.90224 0 1683800 -388.90228 -388.90228 -3.8532181 -3.5683922 -3.056203 -4.9350591 -388.90228 0 1683900 -388.90228 -388.90228 0.022001094 -0.083077899 0.065346592 0.08373459 -388.90228 0 1684000 -388.90228 -388.90228 0.0029442918 0.0019219545 0.0042298278 0.002681093 -388.90228 0 1684100 -388.90228 -388.90228 6.560565e-06 1.3688149e-05 2.7720797e-07 5.7163384e-06 -388.90228 0 1684200 -388.90228 -388.90228 -7.47752e-08 -1.6280051e-07 -5.5796119e-08 -5.7289701e-09 -388.90228 0 1684249 -388.90228 -388.90228 7.1938489e-09 7.8174575e-10 1.8478552e-08 2.3212494e-09 -388.90228 0 Loop time of 0.499716 on 1 procs for 624 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 = -388.901596502 -388.902276158 -388.902276158 Force two-norm initial, final = 0.340887 2.38661e-11 Force max component initial, final = 0.286949 2.24126e-11 Final line search alpha, max atom move = 1 2.24126e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40673 | 0.40673 | 0.40673 | 0.0 | 81.39 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 5.97 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 3.22 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.04631 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 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 : 1684249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684249 -388.89893 -388.89893 62.840885 72.195215 8.6863829 107.64106 -388.89893 0 1684300 -388.89906 -388.89906 11.017322 12.858418 9.531113 10.662437 -388.89906 0 1684400 -388.89907 -388.89907 0.64307445 1.8122167 -0.075420241 0.19242693 -388.89907 0 1684500 -388.89907 -388.89907 0.56607004 -0.24698615 1.3579844 0.58721187 -388.89907 0 1684600 -388.89907 -388.89907 0.22783513 0.32274533 0.26964204 0.091118016 -388.89907 0 1684700 -388.89907 -388.89907 -0.06484207 -0.051308713 -0.060359702 -0.082857795 -388.89907 0 1684800 -388.89907 -388.89907 -0.0018750889 -0.0023384774 -0.0012732705 -0.0020135187 -388.89907 0 1684900 -388.89907 -388.89907 -2.0441427e-05 -7.78965e-06 -2.3751096e-05 -2.9783534e-05 -388.89907 0 1685000 -388.89907 -388.89907 4.4822923e-07 1.9931779e-06 -8.8327319e-07 2.3478303e-07 -388.89907 0 1685076 -388.89907 -388.89907 6.2278835e-08 1.6823332e-08 1.4939328e-07 2.0619894e-08 -388.89907 0 Loop time of 0.605376 on 1 procs for 827 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 = -388.898925736 -388.899071675 -388.899071675 Force two-norm initial, final = 0.162812 2.00046e-10 Force max component initial, final = 0.130557 1.8122e-10 Final line search alpha, max atom move = 1 1.8122e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51623 | 0.51623 | 0.51623 | 0.0 | 85.27 Neigh | 0.012627 | 0.012627 | 0.012627 | 0.0 | 2.09 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 3.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.0574 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1685076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685076 -388.89938 -388.89938 -7.0933383 2.5112732 -11.576288 -12.215 -388.89938 0 1685100 -388.89938 -388.89938 -0.25672836 -0.04272061 -0.18806513 -0.53939933 -388.89938 0 1685190 -388.89938 -388.89938 0.022015794 0.050591429 -0.017144122 0.032600075 -388.89938 0 Loop time of 0.075716 on 1 procs for 114 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 = -388.89937713 -388.899379169 -388.899379169 Force two-norm initial, final = 0.0211902 7.87993e-05 Force max component initial, final = 0.0148171 6.13678e-05 Final line search alpha, max atom move = 1 6.13678e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065035 | 0.065035 | 0.065035 | 0.0 | 85.89 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 1.67 Comm | 0.0022256 | 0.0022256 | 0.0022256 | 0.0 | 2.94 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.13 Other | | 0.007077 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685190 -388.90359 -388.90359 -75.026124 -62.38798 -30.177955 -132.51244 -388.90359 0 1685200 -388.90375 -388.90375 -39.606339 -24.83616 -21.368586 -72.614271 -388.90375 0 1685300 -388.90381 -388.90381 1.365811 3.854397 -0.70285066 0.94588656 -388.90381 0 1685400 -388.90381 -388.90381 -0.19974418 0.13078861 -0.90446571 0.17444455 -388.90381 0 1685500 -388.90381 -388.90381 -0.19402969 0.67052277 -1.2387217 -0.013890175 -388.90381 0 1685600 -388.90381 -388.90381 -0.053933937 0.093576734 -0.071322293 -0.18405625 -388.90381 0 1685700 -388.90381 -388.90381 -0.00036533943 -0.00011726875 -0.0025259004 0.0015471509 -388.90381 0 1685746 -388.90381 -388.90381 -2.323043e-05 0.0011282272 -0.0010506148 -0.00014730371 -388.90381 0 Loop time of 0.395069 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903585714 -388.90381209 -388.90381209 Force two-norm initial, final = 0.18802 2.40119e-06 Force max component initial, final = 0.160739 1.36841e-06 Final line search alpha, max atom move = 1 1.36841e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32802 | 0.32802 | 0.32802 | 0.0 | 83.03 Neigh | 0.017379 | 0.017379 | 0.017379 | 0.0 | 4.40 Comm | 0.012421 | 0.012421 | 0.012421 | 0.0 | 3.14 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03669 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1685746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685746 -388.91621 -388.91621 -138.9658 -105.35601 -51.217092 -260.3243 -388.91621 0 1685800 -388.91699 -388.91699 -2.169592 -6.8071673 -14.021088 14.319479 -388.91699 0 1685900 -388.91706 -388.91706 0.17432552 -0.55164714 0.41593742 0.65868628 -388.91706 0 1686000 -388.91706 -388.91706 0.017832627 0.26187568 -0.26278917 0.054411368 -388.91706 0 1686100 -388.91706 -388.91706 -3.7376226e-06 1.1143654e-05 1.8312054e-05 -4.0668576e-05 -388.91706 0 1686200 -388.91706 -388.91706 -9.213502e-08 1.0563215e-05 -8.2493232e-06 -2.590297e-06 -388.91706 0 1686202 -388.91706 -388.91706 -4.5818751e-05 -2.6908134e-05 1.8565112e-05 -0.00012911323 -388.91706 0 Loop time of 0.348565 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91621232 -388.917056531 -388.917056531 Force two-norm initial, final = 0.358801 1.61899e-07 Force max component initial, final = 0.315733 1.56582e-07 Final line search alpha, max atom move = 1 1.56582e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28641 | 0.28641 | 0.28641 | 0.0 | 82.17 Neigh | 0.017312 | 0.017312 | 0.017312 | 0.0 | 4.97 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 3.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.12 Other | | 0.03336 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1686202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686202 -388.94154 -388.94154 -179.6626 -88.488481 -72.799683 -377.69962 -388.94154 0 1686300 -388.9432 -388.9432 3.6231528 -2.6341502 3.768795 9.7348137 -388.9432 0 1686400 -388.94323 -388.94323 -1.163528 -2.0403685 -0.8744352 -0.57578016 -388.94323 0 1686500 -388.94323 -388.94323 0.71878082 1.1220946 1.0352472 -0.00099934316 -388.94323 0 1686600 -388.94323 -388.94323 -0.0076423854 -0.028965122 0.01815884 -0.012120875 -388.94323 0 1686700 -388.94323 -388.94323 -0.0016579493 -0.0016913807 -0.0017491911 -0.0015332761 -388.94323 0 1686763 -388.94323 -388.94323 -2.7030327e-10 -1.5019665e-06 1.1401042e-06 3.6105132e-07 -388.94323 0 Loop time of 0.427558 on 1 procs for 561 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941536534 -388.943233309 -388.943233309 Force two-norm initial, final = 0.497151 3.06421e-09 Force max component initial, final = 0.457968 1.8206e-09 Final line search alpha, max atom move = 1 1.8206e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33528 | 0.33528 | 0.33528 | 0.0 | 78.42 Neigh | 0.038739 | 0.038739 | 0.038739 | 0.0 | 9.06 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.03862 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1686763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686763 -388.98073 -388.98073 -192.8532 -28.886227 -87.119188 -462.55418 -388.98073 0 1686800 -388.98306 -388.98306 -83.148416 69.288743 -122.35795 -196.37604 -388.98306 0 1686900 -388.98326 -388.98326 -0.67476728 0.43368774 -2.1457519 -0.31223768 -388.98326 0 1687000 -388.98326 -388.98326 -0.17556064 -0.1398562 -0.051833999 -0.33499174 -388.98326 0 1687100 -388.98326 -388.98326 -0.018548571 0.043121288 0.12597631 -0.22474331 -388.98326 0 1687200 -388.98326 -388.98326 0.00016176609 0.00017321301 0.00017290734 0.00013917791 -388.98326 0 1687235 -388.98326 -388.98326 -1.045941e-05 -1.7024542e-06 -1.5947411e-05 -1.3728365e-05 -388.98326 0 Loop time of 0.377934 on 1 procs for 472 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980734572 -388.983257414 -388.983257414 Force two-norm initial, final = 0.596276 7.07541e-08 Force max component initial, final = 0.560657 1.93236e-08 Final line search alpha, max atom move = 1 1.93236e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29726 | 0.29726 | 0.29726 | 0.0 | 78.65 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 8.69 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 3.36 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.13 Other | | 0.03456 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1687235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687235 -389.03256 -389.03256 -191.84634 38.219231 -87.337724 -526.42053 -389.03256 0 1687300 -389.0358 -389.0358 34.103384 93.363216 37.610658 -28.663723 -389.0358 0 1687400 -389.03587 -389.03587 -1.8901312 4.3493224 -5.6568329 -4.3628832 -389.03587 0 1687500 -389.03588 -389.03588 -0.40085889 -0.53645212 -0.73288376 0.066759219 -389.03588 0 1687600 -389.03588 -389.03588 0.047830847 -0.022921894 0.1512742 0.015140236 -389.03588 0 1687660 -389.03588 -389.03588 0.03063497 0.01581374 0.029495865 0.046595307 -389.03588 0 Loop time of 0.334469 on 1 procs for 425 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 = -389.032561997 -389.03587528 -389.03587528 Force two-norm initial, final = 0.678826 7.05909e-05 Force max component initial, final = 0.637822 5.64531e-05 Final line search alpha, max atom move = 1 5.64531e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25024 | 0.25024 | 0.25024 | 0.0 | 74.82 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 13.22 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 3.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.11 Other | | 0.02741 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687660 -389.09451 -389.09451 -181.91351 109.61205 -62.258396 -593.09419 -389.09451 0 1687700 -389.09849 -389.09849 -8.080248 -19.998933 -6.3832282 2.1414177 -389.09849 0 1687800 -389.09868 -389.09868 -0.5144442 0.95702007 0.10629497 -2.6066476 -389.09868 0 1687900 -389.09869 -389.09869 0.20311104 5.1053759 -1.6766157 -2.819427 -389.09869 0 1688000 -389.09869 -389.09869 -0.11825869 -0.23623683 0.047274688 -0.16581394 -389.09869 0 1688100 -389.09869 -389.09869 0.00066060548 -0.011368415 0.0074476595 0.0059025716 -389.09869 0 1688200 -389.09869 -389.09869 -8.955421e-05 -0.00030226715 5.9479741e-05 -2.5875219e-05 -389.09869 0 1688249 -389.09869 -389.09869 5.2855129e-05 -3.3783131e-05 0.00017181426 2.0534261e-05 -389.09869 0 Loop time of 0.469287 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094511823 -389.098685552 -389.098685552 Force two-norm initial, final = 0.76937 2.14696e-07 Force max component initial, final = 0.718329 2.08037e-07 Final line search alpha, max atom move = 1 2.08037e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38183 | 0.38183 | 0.38183 | 0.0 | 81.36 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 5.92 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.24 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.13 Other | | 0.04375 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688249 -389.16344 -389.16344 -185.67844 164.08926 -17.475743 -703.64884 -389.16344 0 1688300 -389.1687 -389.1687 20.042953 -46.477514 43.049313 63.557059 -389.1687 0 1688400 -389.16893 -389.16893 1.7114328 2.177423 5.4976365 -2.5407612 -389.16893 0 1688500 -389.16894 -389.16894 -1.7502409 -3.3697964 -0.088329742 -1.7925964 -389.16894 0 1688600 -389.16894 -389.16894 -0.13417605 -0.088950332 -0.10250174 -0.21107609 -389.16894 0 1688700 -389.16894 -389.16894 -0.26229228 -0.44331967 -0.10205108 -0.24150609 -389.16894 0 1688800 -389.16894 -389.16894 -0.026613976 0.14460598 -0.18209029 -0.042357622 -389.16894 0 1688900 -389.16894 -389.16894 -0.024897894 -0.050154738 -0.034155913 0.0096169682 -389.16894 0 1689000 -389.16894 -389.16894 -0.004583063 0.044527303 -0.14474752 0.086471032 -389.16894 0 1689100 -389.16894 -389.16894 -1.7498357e-05 -9.9102437e-06 -4.2979114e-05 3.9428656e-07 -389.16894 0 1689200 -389.16894 -389.16894 -4.9578017e-07 -1.1664465e-06 6.5286564e-07 -9.7375964e-07 -389.16894 0 1689300 -389.16894 -389.16894 -1.6911707e-08 -1.1132943e-07 -2.8517085e-07 3.4576516e-07 -389.16894 0 1689328 -389.16894 -389.16894 1.1431771e-09 2.4106186e-09 -7.9977137e-09 9.0166263e-09 -389.16894 0 Loop time of 0.803774 on 1 procs for 1079 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163444146 -389.168936405 -389.168936405 Force two-norm initial, final = 0.911741 5.20491e-11 Force max component initial, final = 0.851907 1.14776e-11 Final line search alpha, max atom move = 1 1.14776e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66587 | 0.66587 | 0.66587 | 0.0 | 82.84 Neigh | 0.036228 | 0.036228 | 0.036228 | 0.0 | 4.51 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 3.15 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.12 Other | | 0.07515 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689328 -389.23841 -389.23841 -248.62761 135.58519 9.8208796 -891.28891 -389.23841 0 1689400 -389.24625 -389.24625 19.004302 86.541215 -2.0538753 -27.474434 -389.24625 0 1689500 -389.2464 -389.2464 1.9076576 -1.2436575 1.6485587 5.3180716 -389.2464 0 1689600 -389.24645 -389.24645 -3.265121 -3.2316658 -4.0391373 -2.5245597 -389.24645 0 1689700 -389.24646 -389.24646 0.34978466 0.65359001 0.1112668 0.28449717 -389.24646 0 1689772 -389.24646 -389.24646 -0.001627824 -0.013791229 0.0021079102 0.006799847 -389.24646 0 Loop time of 0.382578 on 1 procs for 444 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 = -389.238405659 -389.246457829 -389.246457829 Force two-norm initial, final = 1.12959 6.0236e-05 Force max component initial, final = 1.07864 1.66787e-05 Final line search alpha, max atom move = 1 1.66787e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27075 | 0.27075 | 0.27075 | 0.0 | 70.77 Neigh | 0.066519 | 0.066519 | 0.066519 | 0.0 | 17.39 Comm | 0.01407 | 0.01407 | 0.01407 | 0.0 | 3.68 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.03071 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 191 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 : 1689772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689772 -389.32418 -389.32418 -376.33852 -0.876823 -11.703263 -1116.4355 -389.32418 0 1689800 -389.33481 -389.33481 -25.076291 180.74342 -49.332576 -206.63972 -389.33481 0 1689900 -389.33612 -389.33612 9.7097865 0.78801791 18.358948 9.9823938 -389.33612 0 1690000 -389.33614 -389.33614 -0.51914437 -0.37158571 -0.52290149 -0.66294592 -389.33614 0 1690100 -389.33614 -389.33614 0.0032661315 0.28073404 0.3730326 -0.64396825 -389.33614 0 1690200 -389.33614 -389.33614 -0.0070591413 -0.0039068413 -0.0078162205 -0.0094543622 -389.33614 0 1690300 -389.33614 -389.33614 -3.6231166e-05 0.00032243448 -0.00022058223 -0.00021054575 -389.33614 0 1690400 -389.33614 -389.33614 5.6857312e-07 6.7646536e-07 7.7737066e-07 2.5188335e-07 -389.33614 0 1690500 -389.33614 -389.33614 1.1491425e-08 1.3551482e-08 7.3259996e-09 1.3596792e-08 -389.33614 0 1690580 -389.33614 -389.33614 4.0362861e-10 -4.4449e-09 -7.1175193e-09 1.2773305e-08 -389.33614 0 Loop time of 0.589878 on 1 procs for 808 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 = -389.324183769 -389.33613847 -389.33613847 Force two-norm initial, final = 1.39331 1.87505e-11 Force max component initial, final = 1.35037 1.54501e-11 Final line search alpha, max atom move = 1 1.54501e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47898 | 0.47898 | 0.47898 | 0.0 | 81.20 Neigh | 0.036665 | 0.036665 | 0.036665 | 0.0 | 6.22 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.26 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.0541 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1690580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690580 -389.42843 -389.42843 -484.68843 -142.32967 -46.813105 -1264.9225 -389.42843 0 1690600 -389.43973 -389.43973 459.49833 -16.269035 569.06336 825.70065 -389.43973 0 1690700 -389.44326 -389.44326 -6.4007795 0.63496483 -12.789298 -7.0480052 -389.44326 0 1690800 -389.44327 -389.44327 3.6103838 6.4656925 2.2057862 2.1596727 -389.44327 0 1690900 -389.44327 -389.44327 0.98723983 1.0699677 0.49218107 1.3995707 -389.44327 0 1691000 -389.44328 -389.44328 0.028555762 0.26756503 0.009746477 -0.19164422 -389.44328 0 1691100 -389.44328 -389.44328 0.078192419 0.059886941 0.066660582 0.10802973 -389.44328 0 1691200 -389.44328 -389.44328 -0.027200492 -0.044481043 -0.06064988 0.023529448 -389.44328 0 1691282 -389.44328 -389.44328 -0.0031017205 0.0030962863 -0.004834004 -0.0075674437 -389.44328 0 Loop time of 0.512653 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 = -389.428426226 -389.443275522 -389.443275522 Force two-norm initial, final = 1.58826 1.83584e-05 Force max component initial, final = 1.5288 9.14572e-06 Final line search alpha, max atom move = 1 9.14572e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40918 | 0.40918 | 0.40918 | 0.0 | 79.82 Neigh | 0.039985 | 0.039985 | 0.039985 | 0.0 | 7.80 Comm | 0.016957 | 0.016957 | 0.016957 | 0.0 | 3.31 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.04578 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691282 -389.55 -389.55 -499.72337 -190.95766 -30.335479 -1277.877 -389.55 0 1691300 -389.56217 -389.56217 -88.863512 -84.811212 -151.63117 -30.148157 -389.56217 0 1691400 -389.56467 -389.56467 12.595443 28.08433 -0.48110334 10.183103 -389.56467 0 1691500 -389.5648 -389.5648 -0.72804554 -1.3356711 -2.3497582 1.5012927 -389.5648 0 1691600 -389.5648 -389.5648 -0.66259919 3.220134 -3.5663939 -1.6415376 -389.5648 0 1691700 -389.5648 -389.5648 0.02867677 0.031389633 0.025450723 0.029189955 -389.5648 0 1691753 -389.5648 -389.5648 0.0005136967 -0.001400757 0.0027635981 0.000178249 -389.5648 0 Loop time of 0.405866 on 1 procs for 471 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 = -389.549999962 -389.564804723 -389.564804723 Force two-norm initial, final = 1.61354 1.12595e-05 Force max component initial, final = 1.5431 3.33466e-06 Final line search alpha, max atom move = 1 3.33466e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29566 | 0.29566 | 0.29566 | 0.0 | 72.85 Neigh | 0.060048 | 0.060048 | 0.060048 | 0.0 | 14.80 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 3.67 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03471 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691753 -389.67648 -389.67648 -449.42515 -196.41614 33.58121 -1185.4405 -389.67648 0 1691800 -389.68827 -389.68827 -46.416074 -25.755928 -68.105527 -45.386768 -389.68827 0 1691900 -389.68894 -389.68894 -1.3062377 5.075992 -5.1742624 -3.8204428 -389.68894 0 1692000 -389.68895 -389.68895 0.41678385 0.49611465 1.0461159 -0.29187899 -389.68895 0 1692100 -389.68895 -389.68895 -0.72363952 -1.1687171 -1.2054244 0.20322294 -389.68895 0 1692200 -389.68896 -389.68896 -0.10993194 -0.02260904 -0.032690296 -0.27449649 -389.68896 0 1692300 -389.68896 -389.68896 -0.089353569 -0.12856866 -0.0076939495 -0.13179809 -389.68896 0 1692358 -389.68896 -389.68896 -0.0054272436 -0.022306433 -0.057533385 0.063558087 -389.68896 0 Loop time of 0.468645 on 1 procs for 605 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 = -389.67648312 -389.688955148 -389.688955148 Force two-norm initial, final = 1.50262 0.000107237 Force max component initial, final = 1.43032 7.66901e-05 Final line search alpha, max atom move = 1 7.66901e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35444 | 0.35444 | 0.35444 | 0.0 | 75.63 Neigh | 0.056691 | 0.056691 | 0.056691 | 0.0 | 12.10 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 3.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.11 Other | | 0.04015 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692358 -389.79147 -389.79147 -365.12674 -219.08564 119.01499 -995.30958 -389.79147 0 1692400 -389.79915 -389.79915 -116.82717 -93.124879 -155.10921 -102.24741 -389.79915 0 1692500 -389.79997 -389.79997 -12.430829 -26.546291 -27.866147 17.11995 -389.79997 0 1692600 -389.80004 -389.80004 0.099052749 0.050666285 -0.18915719 0.43564915 -389.80004 0 1692700 -389.80004 -389.80004 -0.61687823 0.090937085 -1.0882339 -0.85333786 -389.80004 0 1692800 -389.80005 -389.80005 0.089486411 0.11589163 0.072146812 0.080420792 -389.80005 0 1692900 -389.80005 -389.80005 -0.0001598655 -0.0046256547 -0.039071649 0.043217708 -389.80005 0 1693000 -389.80005 -389.80005 -9.8523094e-06 -6.9613578e-05 0.00035801332 -0.00031795667 -389.80005 0 1693100 -389.80005 -389.80005 -1.2258305e-06 -1.1412248e-06 8.5557992e-07 -3.3918466e-06 -389.80005 0 1693200 -389.80005 -389.80005 3.9436312e-08 4.3429638e-08 6.5142596e-08 9.7367007e-09 -389.80005 0 1693231 -389.80005 -389.80005 -2.8851586e-09 -7.1521814e-09 -9.0721473e-10 -5.9607953e-10 -389.80005 0 Loop time of 0.672158 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 = -389.79146999 -389.800045249 -389.800045249 Force two-norm initial, final = 1.28273 9.67239e-12 Force max component initial, final = 1.20011 8.61981e-12 Final line search alpha, max atom move = 1 8.61981e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 79.69 Neigh | 0.053383 | 0.053383 | 0.053383 | 0.0 | 7.94 Comm | 0.021978 | 0.021978 | 0.021978 | 0.0 | 3.27 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.13 Other | | 0.06012 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 148 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 : 1693231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693231 -389.87876 -389.87876 -256.65813 -266.33037 210.90397 -714.54798 -389.87876 0 1693300 -389.88301 -389.88301 0.07678951 -4.788784 -5.6004563 10.619609 -389.88301 0 1693400 -389.8831 -389.8831 0.15321196 0.18850499 1.9080768 -1.6369459 -389.8831 0 1693500 -389.8831 -389.8831 1.0598 1.1102465 1.9997069 0.069446681 -389.8831 0 1693600 -389.8831 -389.8831 0.35203985 -1.4065699 -0.050596603 2.5132861 -389.8831 0 1693700 -389.8831 -389.8831 -0.0070866035 -0.53144791 0.34600188 0.16418621 -389.8831 0 1693800 -389.8831 -389.8831 -0.1280924 0.025893693 -0.10387491 -0.30629598 -389.8831 0 1693900 -389.8831 -389.8831 0.013638004 0.017156683 0.04428022 -0.020522891 -389.8831 0 1693933 -389.8831 -389.8831 0.011143486 0.014089003 0.0082501457 0.01109131 -389.8831 0 Loop time of 0.525637 on 1 procs for 702 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 = -389.878758928 -389.883097018 -389.883097018 Force two-norm initial, final = 0.985545 3.47477e-05 Force max component initial, final = 0.861168 1.69765e-05 Final line search alpha, max atom move = 1 1.69765e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 81.15 Neigh | 0.033056 | 0.033056 | 0.033056 | 0.0 | 6.29 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.12 Other | | 0.04819 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1693933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693933 -389.92737 -389.92737 -139.5604 -319.91719 290.02329 -388.78731 -389.92737 0 1694000 -389.92864 -389.92864 -3.2996755 -4.664672 2.7111023 -7.9454568 -389.92864 0 1694100 -389.92867 -389.92867 -0.69707615 -0.54759049 -0.25716854 -1.2864694 -389.92867 0 1694200 -389.92867 -389.92867 -0.26697378 -0.42511215 -0.39914842 0.023339235 -389.92867 0 1694300 -389.92867 -389.92867 0.084259566 0.075934492 0.1280452 0.048799001 -389.92867 0 1694400 -389.92867 -389.92867 0.011842585 0.068917416 -0.11769176 0.084302101 -389.92867 0 1694500 -389.92867 -389.92867 -0.00059969154 -0.04886943 0.018991355 0.028079 -389.92867 0 1694600 -389.92867 -389.92867 -0.00081208972 0.0031273363 -0.011500642 0.0059370369 -389.92867 0 1694700 -389.92867 -389.92867 0.00039790024 8.2957003e-05 6.8110962e-05 0.0010426328 -389.92867 0 1694797 -389.92867 -389.92867 -2.2334596e-08 -2.7327566e-08 -1.9911861e-08 -1.9764361e-08 -389.92867 0 Loop time of 0.662573 on 1 procs for 864 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 = -389.927366193 -389.928671717 -389.928671717 Force two-norm initial, final = 0.713237 6.62063e-11 Force max component initial, final = 0.468424 3.29266e-11 Final line search alpha, max atom move = 1 3.29266e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5542 | 0.5542 | 0.5542 | 0.0 | 83.64 Neigh | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.25 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 3.17 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.13 Other | | 0.06477 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1694797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694797 -389.93553 -389.93553 -24.159462 -351.10482 342.20468 -63.578244 -389.93553 0 1694800 -389.93564 -389.93564 -4.2997215 -8.2511617 6.8242019 -11.472205 -389.93564 0 1694900 -389.93567 -389.93567 -0.95569136 -1.8987191 0.30067812 -1.2690331 -389.93567 0 1695000 -389.93567 -389.93567 0.29644768 0.53179883 0.093186607 0.26435761 -389.93567 0 1695100 -389.93567 -389.93567 -0.14317559 -0.36260588 -0.014971987 -0.05194889 -389.93567 0 1695200 -389.93567 -389.93567 -0.00022880932 0.0012617354 0.00021000551 -0.0021581688 -389.93567 0 1695239 -389.93567 -389.93567 8.2357039e-05 -0.0017855552 0.0033570449 -0.0013244186 -389.93567 0 Loop time of 0.334884 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.935531859 -389.935669486 -389.935669486 Force two-norm initial, final = 0.595941 6.76453e-06 Force max component initial, final = 0.422961 4.04293e-06 Final line search alpha, max atom move = 1 4.04293e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28701 | 0.28701 | 0.28701 | 0.0 | 85.70 Neigh | 0.004518 | 0.004518 | 0.004518 | 0.0 | 1.35 Comm | 0.01022 | 0.01022 | 0.01022 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.14 Other | | 0.03258 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1695239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695239 -389.94181 -389.94181 -18.820447 -3.4422166 -0.3771373 -52.641987 -389.94181 0 1695300 -389.94183 -389.94183 3.4083343 2.205728 1.8366069 6.1826679 -389.94183 0 1695400 -389.94183 -389.94183 -0.90607553 -2.6555015 -0.14998296 0.087257864 -389.94183 0 1695500 -389.94183 -389.94183 -0.23475487 -0.8529518 -0.16561488 0.31430205 -389.94183 0 1695600 -389.94183 -389.94183 0.026601873 -0.0031559001 0.051361201 0.031600318 -389.94183 0 1695700 -389.94183 -389.94183 0.0014205359 0.002199057 0.0014319858 0.00063056478 -389.94183 0 1695712 -389.94183 -389.94183 8.934983e-05 -5.5825011e-05 0.0002778064 4.60681e-05 -389.94183 0 Loop time of 0.350128 on 1 procs for 473 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 = -389.941812399 -389.941834486 -389.941834486 Force two-norm initial, final = 0.0662242 4.74745e-07 Force max component initial, final = 0.063414 3.34645e-07 Final line search alpha, max atom move = 1 3.34645e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29963 | 0.29963 | 0.29963 | 0.0 | 85.58 Neigh | 0.0035028 | 0.0035028 | 0.0035028 | 0.0 | 1.00 Comm | 0.010814 | 0.010814 | 0.010814 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.13 Other | | 0.03562 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1695712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695712 -389.91764 -389.91764 83.489196 -338.74146 368.50134 220.7077 -389.91764 0 1695800 -389.91809 -389.91809 1.8999888 -0.97573965 1.0021933 5.6735127 -389.91809 0 1695900 -389.9181 -389.9181 -0.001411242 -0.096121036 0.48270076 -0.39081345 -389.9181 0 1696000 -389.9181 -389.9181 -0.039146893 -0.062392919 -0.057198754 0.0021509923 -389.9181 0 1696100 -389.9181 -389.9181 -0.0027073041 -0.0021826422 -0.0030243929 -0.0029148772 -389.9181 0 1696200 -389.9181 -389.9181 -2.6513217e-05 -8.8039355e-05 8.0304362e-05 -7.1804658e-05 -389.9181 0 1696300 -389.9181 -389.9181 -4.0044073e-07 -7.0244199e-06 2.7629231e-06 3.0601747e-06 -389.9181 0 1696337 -389.9181 -389.9181 9.849375e-08 1.5907499e-07 8.5694676e-09 1.278368e-07 -389.9181 0 Loop time of 0.43406 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 = -389.91763526 -389.918095972 -389.918095972 Force two-norm initial, final = 0.663104 2.69161e-10 Force max component initial, final = 0.443899 1.91689e-10 Final line search alpha, max atom move = 1 1.91689e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36671 | 0.36671 | 0.36671 | 0.0 | 84.48 Neigh | 0.01127 | 0.01127 | 0.01127 | 0.0 | 2.60 Comm | 0.013702 | 0.013702 | 0.013702 | 0.0 | 3.16 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.13 Other | | 0.04172 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1696337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696337 -389.87226 -389.87226 176.91558 -273.09194 359.87073 443.96796 -389.87226 0 1696400 -389.87365 -389.87365 -3.2194077 -6.3540332 -4.3413193 1.0371294 -389.87365 0 1696500 -389.8737 -389.8737 -3.3857726 -1.9986032 -6.7232168 -1.4354979 -389.8737 0 1696600 -389.8737 -389.8737 -0.44584845 -0.60177077 -1.2442296 0.50845498 -389.8737 0 1696700 -389.8737 -389.8737 0.058025447 0.21409155 -0.093609585 0.053594378 -389.8737 0 1696800 -389.8737 -389.8737 -0.007460876 -0.012707894 -0.0072947575 -0.0023799769 -389.8737 0 1696900 -389.8737 -389.8737 -9.2970931e-05 3.3142397e-05 8.7304045e-05 -0.00039935924 -389.8737 0 1697000 -389.8737 -389.8737 1.5905736e-05 1.0585675e-05 3.2113471e-05 5.0180617e-06 -389.8737 0 1697100 -389.8737 -389.8737 -1.6054137e-07 -4.0155458e-07 6.2126406e-08 -1.4219594e-07 -389.8737 0 1697200 -389.8737 -389.8737 -6.5076788e-09 -8.3209991e-09 -1.8015064e-08 6.8130271e-09 -389.8737 0 1697206 -389.8737 -389.8737 -6.021027e-09 -8.7446167e-09 -5.8413944e-09 -3.4770697e-09 -389.8737 0 Loop time of 0.619328 on 1 procs for 869 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.872258587 -389.873701483 -389.873701483 Force two-norm initial, final = 0.776377 2.02065e-11 Force max component initial, final = 0.534851 1.05389e-11 Final line search alpha, max atom move = 1 1.05389e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5192 | 0.5192 | 0.5192 | 0.0 | 83.83 Neigh | 0.02173 | 0.02173 | 0.02173 | 0.0 | 3.51 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.11 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.13 Other | | 0.05816 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1697206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697206 -389.81904 -389.81904 244.74808 -167.27237 330.25625 571.26036 -389.81904 0 1697300 -389.82126 -389.82126 -17.011208 10.107561 -43.369959 -17.771227 -389.82126 0 1697400 -389.82128 -389.82128 -0.40913467 -4.214413 1.1434824 1.8435266 -389.82128 0 1697500 -389.82128 -389.82128 0.087355029 0.17274833 -0.67184373 0.76116049 -389.82128 0 1697600 -389.82128 -389.82128 0.023882316 0.29275079 -0.17893918 -0.042164666 -389.82128 0 1697700 -389.82128 -389.82128 0.2600373 0.041661201 0.62925465 0.10919606 -389.82128 0 1697800 -389.82128 -389.82128 -0.0085399943 -0.021052649 0.00081264742 -0.0053799817 -389.82128 0 1697836 -389.82128 -389.82128 -0.0071680469 -0.013206013 -0.014665721 0.0063675938 -389.82128 0 Loop time of 0.465558 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.819042236 -389.821278665 -389.821278665 Force two-norm initial, final = 0.839386 3.39174e-05 Force max component initial, final = 0.68833 1.76739e-05 Final line search alpha, max atom move = 1 1.76739e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3699 | 0.3699 | 0.3699 | 0.0 | 79.45 Neigh | 0.03717 | 0.03717 | 0.03717 | 0.0 | 7.98 Comm | 0.01554 | 0.01554 | 0.01554 | 0.0 | 3.34 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04225 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 104 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 : 1697836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697836 -389.76921 -389.76921 282.99213 -37.61625 288.81986 597.77277 -389.76921 0 1697900 -389.77155 -389.77155 6.1164973 58.224297 16.730185 -56.60499 -389.77155 0 1698000 -389.77162 -389.77162 0.57992337 2.2118349 3.3878127 -3.8598775 -389.77162 0 1698100 -389.77163 -389.77163 -0.20242655 -0.8620803 0.62182141 -0.36702075 -389.77163 0 1698200 -389.77163 -389.77163 0.81601335 1.1943345 -0.42454889 1.6782544 -389.77163 0 1698300 -389.77163 -389.77163 0.0086737942 0.017801104 0.11822432 -0.11000404 -389.77163 0 1698400 -389.77163 -389.77163 -0.019578244 -0.015189209 -0.012865707 -0.030679815 -389.77163 0 1698464 -389.77163 -389.77163 0.0034951591 -0.00022574123 -0.015054691 0.025765909 -389.77163 0 Loop time of 0.472556 on 1 procs for 628 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.769211703 -389.771628622 -389.771628622 Force two-norm initial, final = 0.822186 4.00227e-05 Force max component initial, final = 0.720469 3.10555e-05 Final line search alpha, max atom move = 1 3.10555e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38088 | 0.38088 | 0.38088 | 0.0 | 80.60 Neigh | 0.031116 | 0.031116 | 0.031116 | 0.0 | 6.58 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 3.30 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04427 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1698464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698464 -389.7307 -389.7307 299.43565 96.383157 240.22385 561.69993 -389.7307 0 1698500 -389.73267 -389.73267 6.4557391 8.7334134 1.3849158 9.2488883 -389.73267 0 1698600 -389.73282 -389.73282 -1.8053563 -0.93094879 -2.0032817 -2.4818385 -389.73282 0 1698700 -389.73282 -389.73282 -0.68050579 0.52418306 -1.1272235 -1.438477 -389.73282 0 1698800 -389.73282 -389.73282 -0.020963264 -0.035276125 -0.018326618 -0.0092870478 -389.73282 0 1698900 -389.73282 -389.73282 -0.0081826512 -0.044302538 -0.039964142 0.059718726 -389.73282 0 1699000 -389.73282 -389.73282 2.7340413e-05 -3.2283536e-05 -2.5596087e-05 0.00013990086 -389.73282 0 1699100 -389.73282 -389.73282 8.0055499e-07 7.098308e-07 6.7515889e-07 1.0166753e-06 -389.73282 0 1699120 -389.73282 -389.73282 4.6697562e-06 2.6116848e-06 2.9544288e-06 8.4431549e-06 -389.73282 0 Loop time of 0.476164 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.730702947 -389.732822541 -389.732822541 Force two-norm initial, final = 0.764251 1.1262e-08 Force max component initial, final = 0.67721 1.01802e-08 Final line search alpha, max atom move = 1 1.01802e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39365 | 0.39365 | 0.39365 | 0.0 | 82.67 Neigh | 0.022123 | 0.022123 | 0.022123 | 0.0 | 4.65 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04458 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1699120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699120 -389.70756 -389.70756 268.78178 153.43664 181.23656 471.67213 -389.70756 0 1699200 -389.70898 -389.70898 -21.328138 -46.543712 -5.5132709 -11.927431 -389.70898 0 1699300 -389.70899 -389.70899 1.6445284 1.9218479 2.153083 0.85865439 -389.70899 0 1699400 -389.70899 -389.70899 0.48660528 1.3624608 -0.3505805 0.44793557 -389.70899 0 1699500 -389.70899 -389.70899 -0.16979 0.42120848 -2.3830667 1.4524883 -389.70899 0 1699600 -389.70899 -389.70899 0.041112922 -0.01036856 0.065645664 0.068061662 -389.70899 0 1699601 -389.70899 -389.70899 -0.0022461704 0.00020949203 0.0044740047 -0.011422008 -389.70899 0 Loop time of 0.347809 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.707560009 -389.70899499 -389.70899499 Force two-norm initial, final = 0.650448 3.01821e-05 Force max component initial, final = 0.568867 1.37768e-05 Final line search alpha, max atom move = 1 1.37768e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28416 | 0.28416 | 0.28416 | 0.0 | 81.70 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 5.72 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 3.19 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.14 Other | | 0.03211 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1699601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699601 -389.69662 -389.69662 179.82726 88.531272 112.73968 338.21081 -389.69662 0 1699700 -389.69726 -389.69726 0.46581887 0.49702528 0.65250265 0.24792867 -389.69726 0 1699800 -389.69726 -389.69726 0.13391666 0.12218588 0.12958064 0.14998345 -389.69726 0 1699900 -389.69726 -389.69726 -0.07363176 -0.12838605 -0.083413577 -0.0090956521 -389.69726 0 1699998 -389.69726 -389.69726 -0.0016781687 -0.0011859424 -0.0015604832 -0.0022880806 -389.69726 0 Loop time of 0.299134 on 1 procs for 397 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 = -389.696618118 -389.697263902 -389.697263902 Force two-norm initial, final = 0.450621 3.8743e-06 Force max component initial, final = 0.408032 2.76053e-06 Final line search alpha, max atom move = 1 2.76053e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2412 | 0.2412 | 0.2412 | 0.0 | 80.63 Neigh | 0.020133 | 0.020133 | 0.020133 | 0.0 | 6.73 Comm | 0.0097485 | 0.0097485 | 0.0097485 | 0.0 | 3.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.12 Other | | 0.02764 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1699998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699998 -389.69 -389.69 91.752774 15.845742 49.745579 209.667 -389.69 0 1700000 -389.69002 -389.69002 -5.4295209 1.617862 -0.023427255 -17.882997 -389.69002 0 1700100 -389.69019 -389.69019 -0.3901972 -2.4117007 1.6902158 -0.44910672 -389.69019 0 1700200 -389.69019 -389.69019 -0.54819305 -0.43706358 -0.52025647 -0.68725909 -389.69019 0 1700300 -389.69019 -389.69019 -0.083256078 -0.25363334 -0.024823165 0.028688271 -389.69019 0 1700400 -389.69019 -389.69019 -0.13729422 0.072448354 -0.49860634 0.014275324 -389.69019 0 1700500 -389.69019 -389.69019 -0.00086001608 0.0040677859 -0.0026348883 -0.0040129458 -389.69019 0 1700600 -389.69019 -389.69019 -0.0001462999 0.00030757836 -0.00027796636 -0.00046851171 -389.69019 0 1700700 -389.69019 -389.69019 -2.2212377e-06 -2.0149345e-06 -1.6878457e-06 -2.9609328e-06 -389.69019 0 1700800 -389.69019 -389.69019 -1.011934e-08 7.7144963e-08 -5.3417169e-09 -1.0216126e-07 -389.69019 0 1700822 -389.69019 -389.69019 -2.2381388e-08 -5.9524681e-08 -2.0191424e-09 -5.600341e-09 -389.69019 0 Loop time of 0.604827 on 1 procs for 824 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.690003701 -389.690188631 -389.690188631 Force two-norm initial, final = 0.262979 7.26402e-11 Force max component initial, final = 0.253004 7.18359e-11 Final line search alpha, max atom move = 1 7.18359e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51116 | 0.51116 | 0.51116 | 0.0 | 84.51 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 2.93 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 3.05 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.12 Other | | 0.05661 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1700822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700822 -389.68448 -389.68448 35.232525 2.0440107 -3.022072 106.67564 -389.68448 0 1700900 -389.68451 -389.68451 -5.0240198 -7.0545736 -6.6285738 -1.3889121 -389.68451 0 1701000 -389.68452 -389.68452 0.32186169 -0.50148213 -0.68243514 2.1495023 -389.68452 0 1701100 -389.68452 -389.68452 -0.052414213 -0.10280463 -0.20143778 0.14699976 -389.68452 0 1701200 -389.68452 -389.68452 -0.0020305398 -0.014976852 -0.0037700714 0.012655303 -389.68452 0 1701300 -389.68452 -389.68452 -0.00031290305 -0.00037955817 -0.00043826443 -0.00012088656 -389.68452 0 1701400 -389.68452 -389.68452 -1.3739502e-08 -3.3619075e-07 -4.0114151e-07 6.9611376e-07 -389.68452 0 1701406 -389.68452 -389.68452 -1.5661316e-07 -2.9641997e-07 -5.3824992e-08 -1.1959453e-07 -389.68452 0 Loop time of 0.423652 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68447654 -389.684516175 -389.684516175 Force two-norm initial, final = 0.130192 6.30691e-10 Force max component initial, final = 0.128739 3.57745e-10 Final line search alpha, max atom move = 1 3.57745e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36619 | 0.36619 | 0.36619 | 0.0 | 86.44 Neigh | 0.0035021 | 0.0035021 | 0.0035021 | 0.0 | 0.83 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 2.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.17 Other | | 0.04072 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1701406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701406 -389.68451 -389.68451 -31.102241 -51.921526 -57.142464 15.757268 -389.68451 0 1701500 -389.68464 -389.68464 -0.025504267 -0.020943051 -0.02099298 -0.034576769 -389.68464 0 1701600 -389.68464 -389.68464 -0.00090252005 -0.00016107927 0.0007455365 -0.0032920174 -389.68464 0 1701700 -389.68464 -389.68464 -0.00042808962 -0.00019244795 -0.00057494946 -0.00051687146 -389.68464 0 1701800 -389.68464 -389.68464 5.395842e-08 2.3771982e-06 9.1290951e-07 -3.1282324e-06 -389.68464 0 1701863 -389.68464 -389.68464 1.9363499e-09 5.4778043e-08 2.9413994e-08 -7.8382988e-08 -389.68464 0 Loop time of 0.330506 on 1 procs for 457 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 = -389.684510616 -389.684643907 -389.684643907 Force two-norm initial, final = 0.110434 1.21333e-10 Force max component initial, final = 0.0689642 9.45938e-11 Final line search alpha, max atom move = 1 9.45938e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2864 | 0.2864 | 0.2864 | 0.0 | 86.66 Neigh | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.57 Comm | 0.0096917 | 0.0096917 | 0.0096917 | 0.0 | 2.93 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.12 Other | | 0.03204 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701863 -389.69625 -389.69625 -74.582916 -86.925043 -107.09956 -29.72414 -389.69625 0 1701900 -389.69665 -389.69665 1.0094495 0.81801969 1.2391669 0.97116185 -389.69665 0 1702000 -389.69665 -389.69665 -0.58833801 -0.307037 -0.0021301911 -1.4558468 -389.69665 0 1702100 -389.69665 -389.69665 0.022458531 -0.23259872 0.56865063 -0.26867631 -389.69665 0 1702200 -389.69665 -389.69665 0.18962004 0.2484332 0.21493529 0.10549163 -389.69665 0 1702300 -389.69665 -389.69665 -0.081212469 -0.066913827 -0.11797577 -0.058747811 -389.69665 0 1702400 -389.69665 -389.69665 -0.00022608665 -0.00020174758 -0.00028734585 -0.00018916653 -389.69665 0 1702500 -389.69665 -389.69665 -7.3776826e-06 -1.0108587e-05 4.6402935e-05 -5.8427396e-05 -389.69665 0 1702533 -389.69665 -389.69665 6.6573573e-05 1.3408322e-05 0.00010988794 7.6424456e-05 -389.69665 0 Loop time of 0.644101 on 1 procs for 670 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.696252695 -389.696653276 -389.696653276 Force two-norm initial, final = 0.193812 1.63379e-07 Force max component initial, final = 0.129251 1.32605e-07 Final line search alpha, max atom move = 1 1.32605e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54488 | 0.54488 | 0.54488 | 0.0 | 84.60 Neigh | 0.0058692 | 0.0058692 | 0.0058692 | 0.0 | 0.91 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 5.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.0542 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1702533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702533 -389.72023 -389.72023 -54.427376 -13.839679 -142.23289 -7.209563 -389.72023 0 1702600 -389.72079 -389.72079 -0.78675048 -0.96114792 -1.2988998 -0.10020375 -389.72079 0 1702700 -389.72079 -389.72079 -0.022509949 -0.047723918 0.056326552 -0.076132483 -389.72079 0 1702800 -389.72079 -389.72079 -0.00056126335 0.0011220566 -0.0030016094 0.00019576274 -389.72079 0 1702900 -389.72079 -389.72079 -1.0114134e-05 -0.0010471634 0.0018602824 -0.00084346141 -389.72079 0 Loop time of 0.258943 on 1 procs for 367 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 = -389.720225391 -389.720786422 -389.720786422 Force two-norm initial, final = 0.205317 2.78923e-06 Force max component initial, final = 0.171632 2.24473e-06 Final line search alpha, max atom move = 1 2.24473e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2204 | 0.2204 | 0.2204 | 0.0 | 85.12 Neigh | 0.0066433 | 0.0066433 | 0.0066433 | 0.0 | 2.57 Comm | 0.0078311 | 0.0078311 | 0.0078311 | 0.0 | 3.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.11 Other | | 0.02372 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1702900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702900 -389.7512 -389.7512 1.6903623 119.97988 -164.93602 50.027231 -389.7512 0 1703000 -389.75175 -389.75175 0.090904967 0.086526476 0.16625101 0.019937417 -389.75175 0 1703100 -389.75175 -389.75175 0.00064180274 0.00031748035 -0.00090389858 0.0025118264 -389.75175 0 1703116 -389.75175 -389.75175 0.00060468065 -0.0011033594 0.0027075042 0.00020989722 -389.75175 0 Loop time of 0.149475 on 1 procs for 216 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.751195709 -389.751748371 -389.751748371 Force two-norm initial, final = 0.276812 3.55482e-06 Force max component initial, final = 0.19901 3.26711e-06 Final line search alpha, max atom move = 1 3.26711e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12634 | 0.12634 | 0.12634 | 0.0 | 84.52 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 3.13 Comm | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 3.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.12 Other | | 0.01367 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1703116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703116 -389.78208 -389.78208 39.313713 218.03892 -183.89454 83.796753 -389.78208 0 1703200 -389.78254 -389.78254 -0.066268421 -0.085523116 -0.19408329 0.080801144 -389.78254 0 1703300 -389.78254 -389.78254 -0.030925462 -0.0036052463 -0.026032232 -0.063138909 -389.78254 0 1703400 -389.78254 -389.78254 0.0018509411 0.0020006164 0.001666218 0.0018859889 -389.78254 0 1703496 -389.78254 -389.78254 1.3332772e-08 5.8979874e-07 9.5467728e-07 -1.5044777e-06 -389.78254 0 Loop time of 0.279456 on 1 procs for 380 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 = -389.782080925 -389.782535271 -389.782535271 Force two-norm initial, final = 0.372006 7.76812e-08 Force max component initial, final = 0.263077 1.97931e-08 Final line search alpha, max atom move = 1 1.97931e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23995 | 0.23995 | 0.23995 | 0.0 | 85.86 Neigh | 0.0035262 | 0.0035262 | 0.0035262 | 0.0 | 1.26 Comm | 0.0082588 | 0.0082588 | 0.0082588 | 0.0 | 2.96 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.13 Other | | 0.02731 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1703496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703496 -389.80597 -389.80597 40.353976 255.07883 -202.18514 68.168245 -389.80597 0 1703500 -389.80623 -389.80623 73.211416 3.0533077 73.930016 142.65092 -389.80623 0 1703600 -389.80625 -389.80625 0.5648663 -1.0706762 2.292555 0.47272011 -389.80625 0 1703700 -389.80625 -389.80625 -0.23913281 -0.0086941502 -0.47320487 -0.23549941 -389.80625 0 1703800 -389.80625 -389.80625 0.012773337 -0.13249583 0.089819982 0.08099586 -389.80625 0 1703853 -389.80625 -389.80625 -0.00017383518 0.0045112251 0.005365481 -0.010398212 -389.80625 0 Loop time of 0.257824 on 1 procs for 357 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.805974642 -389.806251824 -389.806251824 Force two-norm initial, final = 0.407745 2.57896e-05 Force max component initial, final = 0.307775 1.25464e-05 Final line search alpha, max atom move = 1 1.25464e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22364 | 0.22364 | 0.22364 | 0.0 | 86.74 Neigh | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.76 Comm | 0.0074489 | 0.0074489 | 0.0074489 | 0.0 | 2.89 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.12 Other | | 0.02439 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1703853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703853 -389.8162 -389.8162 15.778252 243.0628 -217.68203 21.953983 -389.8162 0 1703900 -389.81629 -389.81629 -0.02441101 0.1411631 -0.096599706 -0.11779643 -389.81629 0 1704000 -389.81629 -389.81629 0.0012153457 -0.00013684331 0.019172698 -0.015389818 -389.81629 0 1704100 -389.81629 -389.81629 0.0024854863 0.0039565757 0.0016688829 0.0018310004 -389.81629 0 1704200 -389.81629 -389.81629 7.8059228e-05 3.8836323e-05 -0.00015368341 0.00034902477 -389.81629 0 1704300 -389.81629 -389.81629 9.7409914e-07 4.447158e-06 4.7617513e-06 -6.2866119e-06 -389.81629 0 1704329 -389.81629 -389.81629 -2.2946735e-08 -4.6556959e-07 3.2143011e-07 7.5299275e-08 -389.81629 0 Loop time of 0.347519 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.816202802 -389.816291846 -389.816291846 Force two-norm initial, final = 0.395759 6.91823e-10 Force max component initial, final = 0.293285 5.61674e-10 Final line search alpha, max atom move = 1 5.61674e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30154 | 0.30154 | 0.30154 | 0.0 | 86.77 Neigh | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.18 Comm | 0.010052 | 0.010052 | 0.010052 | 0.0 | 2.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.13 Other | | 0.03476 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1704329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704329 -389.80619 -389.80619 -7.1910662 202.11781 -224.36806 0.67705545 -389.80619 0 1704400 -389.80627 -389.80627 -0.0058851448 -0.0044734591 -0.015590025 0.0024080499 -389.80627 0 1704500 -389.80627 -389.80627 -0.0049639201 -0.0046112067 -0.010594971 0.00031441762 -389.80627 0 1704544 -389.80627 -389.80627 -0.0090745633 -0.012286086 -0.0070332874 -0.0079043166 -389.80627 0 Loop time of 0.15975 on 1 procs for 215 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 = -389.806187667 -389.806273629 -389.806273629 Force two-norm initial, final = 0.365695 2.86606e-05 Force max component initial, final = 0.27073 1.48226e-05 Final line search alpha, max atom move = 1 1.48226e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13703 | 0.13703 | 0.13703 | 0.0 | 85.78 Neigh | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 1.60 Comm | 0.0049708 | 0.0049708 | 0.0049708 | 0.0 | 3.11 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.12 Other | | 0.01495 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1704544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704544 -389.7702 -389.7702 -0.40670661 149.71657 -214.59115 63.654469 -389.7702 0 1704600 -389.77085 -389.77085 0.9493042 1.1883124 1.2994094 0.36019074 -389.77085 0 1704700 -389.77086 -389.77086 0.13432064 0.069209367 0.11187066 0.2218819 -389.77086 0 1704800 -389.77086 -389.77086 -0.01105466 -0.008959652 -0.014539302 -0.009665025 -389.77086 0 1704900 -389.77086 -389.77086 -2.5153441e-06 5.8833297e-06 -1.3492408e-05 6.3046285e-08 -389.77086 0 1704996 -389.77086 -389.77086 3.1009767e-08 -8.5265827e-08 -1.1168209e-08 1.8946334e-07 -389.77086 0 Loop time of 0.347668 on 1 procs for 452 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 = -389.770201872 -389.770857324 -389.770857324 Force two-norm initial, final = 0.343681 2.86207e-10 Force max component initial, final = 0.258934 2.28607e-10 Final line search alpha, max atom move = 1 2.28607e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28393 | 0.28393 | 0.28393 | 0.0 | 81.67 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 6.09 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 3.14 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.12 Other | | 0.03116 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1704996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704996 -389.70571 -389.70571 52.36929 102.25044 -183.04169 237.89911 -389.70571 0 1705000 -389.70748 -389.70748 169.25813 -110.79547 147.08943 471.48044 -389.70748 0 1705100 -389.70799 -389.70799 3.0943037 4.6809608 5.3726026 -0.77065233 -389.70799 0 1705200 -389.70799 -389.70799 -0.30546867 0.57749684 -2.7096534 1.2157505 -389.70799 0 1705300 -389.70799 -389.70799 -4.6299854e-05 -1.1438076 1.0958975 0.047771175 -389.70799 0 1705400 -389.70799 -389.70799 0.028733476 -0.047174244 -0.1510917 0.28446637 -389.70799 0 1705500 -389.70799 -389.70799 0.0011258643 0.0035423383 -0.0015587537 0.0013940083 -389.70799 0 1705600 -389.70799 -389.70799 2.5203195e-06 1.965052e-06 2.7840467e-06 2.8118599e-06 -389.70799 0 1705700 -389.70799 -389.70799 2.9420347e-08 -1.5967479e-07 3.7858055e-07 -1.3064471e-07 -389.70799 0 1705800 -389.70799 -389.70799 -3.68659e-09 -7.2103555e-09 8.3068448e-09 -1.2156259e-08 -389.70799 0 1705873 -389.70799 -389.70799 -4.8334321e-10 -1.4590478e-09 -3.3243938e-10 3.4145756e-10 -389.70799 0 Loop time of 0.67028 on 1 procs for 877 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 = -389.705713642 -389.707990717 -389.707990717 Force two-norm initial, final = 0.434846 2.47079e-12 Force max component initial, final = 0.287071 1.76079e-12 Final line search alpha, max atom move = 1 1.76079e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.561 | 0.561 | 0.561 | 0.0 | 83.70 Neigh | 0.024766 | 0.024766 | 0.024766 | 0.0 | 3.69 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.06265 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1705873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705873 -389.61642 -389.61642 152.40676 81.21962 -129.687 505.68766 -389.61642 0 1705900 -389.62118 -389.62118 3.9150888 -2.7027775 32.110077 -17.662034 -389.62118 0 1706000 -389.62153 -389.62153 0.97614102 4.9743585 -5.3971591 3.3512237 -389.62153 0 1706100 -389.62153 -389.62153 -0.33527624 -0.85024239 0.21125799 -0.36684433 -389.62153 0 1706200 -389.62153 -389.62153 -0.0096037454 0.0049796294 -0.010768724 -0.023022142 -389.62153 0 1706300 -389.62153 -389.62153 0.0011719312 0.0021627561 0.00086714484 0.00048589253 -389.62153 0 1706400 -389.62153 -389.62153 -0.00011194349 -1.6884472e-05 -8.1699476e-05 -0.00023724652 -389.62153 0 1706500 -389.62153 -389.62153 3.1876002e-07 8.3216651e-07 -6.5916339e-07 7.8327693e-07 -389.62153 0 1706600 -389.62153 -389.62153 -1.8773185e-09 -3.7586796e-09 8.4440705e-10 -2.7176828e-09 -389.62153 0 1706611 -389.62153 -389.62153 -2.8608266e-10 1.7946301e-09 -3.7489197e-09 1.0960416e-09 -389.62153 0 Loop time of 0.641646 on 1 procs for 738 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 = -389.616422397 -389.621531217 -389.621531217 Force two-norm initial, final = 0.705068 5.81329e-12 Force max component initial, final = 0.610293 4.52588e-12 Final line search alpha, max atom move = 1 4.52588e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52639 | 0.52639 | 0.52639 | 0.0 | 82.04 Neigh | 0.03093 | 0.03093 | 0.03093 | 0.0 | 4.82 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.19 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.13 Other | | 0.06287 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1706611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706611 -389.51322 -389.51322 275.62673 98.245626 -63.036041 791.6706 -389.51322 0 1706700 -389.52154 -389.52154 -13.383492 -42.321094 0.2328988 1.937721 -389.52154 0 1706800 -389.52169 -389.52169 -0.61421354 -0.22624962 -0.99713613 -0.61925489 -389.52169 0 1706900 -389.52169 -389.52169 -0.75250888 -1.1726795 0.02357716 -1.1084243 -389.52169 0 1707000 -389.52169 -389.52169 0.0071364678 0.077551722 -0.053455511 -0.0026868076 -389.52169 0 1707049 -389.52169 -389.52169 -0.0035195613 -0.019513273 -0.0072869175 0.016241507 -389.52169 0 Loop time of 0.406882 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513219527 -389.521694499 -389.521694499 Force two-norm initial, final = 1.03669 4.09166e-05 Force max component initial, final = 0.955708 2.35679e-05 Final line search alpha, max atom move = 1 2.35679e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 74.49 Neigh | 0.053636 | 0.053636 | 0.053636 | 0.0 | 13.18 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 3.49 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.03544 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 136 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 : 1707049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707049 -389.41041 -389.41041 365.4655 122.59544 -6.2313673 980.03244 -389.41041 0 1707100 -389.42068 -389.42068 74.512133 118.44048 75.454462 29.641456 -389.42068 0 1707200 -389.42107 -389.42107 -6.5269114 -15.072489 1.8950308 -6.4032758 -389.42107 0 1707300 -389.42108 -389.42108 -3.3716944 -2.0253226 -3.9048869 -4.1848739 -389.42108 0 1707400 -389.42108 -389.42108 0.027985871 0.38977175 -0.36878236 0.062968221 -389.42108 0 1707500 -389.42108 -389.42108 -0.040141761 -0.026958035 -0.050603853 -0.042863394 -389.42108 0 1707600 -389.42108 -389.42108 -0.006612397 0.0062521147 -0.033239584 0.0071502778 -389.42108 0 1707602 -389.42108 -389.42108 -0.0039203663 -0.0054413563 0.00045837602 -0.0067781186 -389.42108 0 Loop time of 0.450927 on 1 procs for 553 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410408867 -389.421077792 -389.421077792 Force two-norm initial, final = 1.26268 1.57547e-05 Force max component initial, final = 1.18365 8.18673e-06 Final line search alpha, max atom move = 1 8.18673e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36734 | 0.36734 | 0.36734 | 0.0 | 81.46 Neigh | 0.026229 | 0.026229 | 0.026229 | 0.0 | 5.82 Comm | 0.014258 | 0.014258 | 0.014258 | 0.0 | 3.16 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.04 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04238 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 74 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 : 1707602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707602 -389.31726 -389.31726 352.9252 68.19647 3.2140426 987.36509 -389.31726 0 1707700 -389.32742 -389.32742 33.179248 -13.478751 91.204697 21.811798 -389.32742 0 1707800 -389.32746 -389.32746 3.8090608 3.8656014 5.7479494 1.8136316 -389.32746 0 1707900 -389.32747 -389.32747 0.082009181 0.55173839 -0.14587499 -0.15983586 -389.32747 0 1708000 -389.32747 -389.32747 -0.018588303 -0.031719067 -0.22576707 0.20172123 -389.32747 0 1708100 -389.32747 -389.32747 0.0011409295 -0.0019872051 0.011382607 -0.0059726135 -389.32747 0 1708200 -389.32747 -389.32747 2.497047e-05 8.5585496e-06 7.4692943e-05 -8.3400811e-06 -389.32747 0 1708285 -389.32747 -389.32747 -1.0342829e-05 -7.1585318e-06 -1.6076509e-05 -7.7934456e-06 -389.32747 0 Loop time of 0.570942 on 1 procs for 683 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317261588 -389.327467087 -389.327467087 Force two-norm initial, final = 1.26278 3.26512e-08 Force max component initial, final = 1.19322 1.94384e-08 Final line search alpha, max atom move = 1 1.94384e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 80.17 Neigh | 0.03859 | 0.03859 | 0.03859 | 0.0 | 6.76 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 3.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.13 Other | | 0.05564 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1708285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708285 -389.23283 -389.23283 259.49549 -79.644672 -34.5129 892.64403 -389.23283 0 1708300 -389.24005 -389.24005 -30.416851 -50.051136 -23.259778 -17.939637 -389.24005 0 1708400 -389.24111 -389.24111 2.0097202 3.8432645 0.7488247 1.4370715 -389.24111 0 1708500 -389.24112 -389.24112 0.12005938 0.363251 0.48431956 -0.48739244 -389.24112 0 1708600 -389.24112 -389.24112 -0.2600101 0.25740969 -1.6155154 0.57807539 -389.24112 0 1708700 -389.24112 -389.24112 -0.042109269 -0.028316786 -0.048552619 -0.049458402 -389.24112 0 1708745 -389.24112 -389.24112 7.8595607e-05 0.0004880593 -0.00035471267 0.00010244019 -389.24112 0 Loop time of 0.37293 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232829672 -389.241117198 -389.241117198 Force two-norm initial, final = 1.14427 1.2682e-06 Force max component initial, final = 1.07936 5.9047e-07 Final line search alpha, max atom move = 1 5.9047e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29774 | 0.29774 | 0.29774 | 0.0 | 79.84 Neigh | 0.028664 | 0.028664 | 0.028664 | 0.0 | 7.69 Comm | 0.012062 | 0.012062 | 0.012062 | 0.0 | 3.23 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.14 Other | | 0.03385 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 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 : 1708745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708745 -389.15341 -389.15341 185.61436 -189.58996 -50.526082 796.95914 -389.15341 0 1708800 -389.15987 -389.15987 16.74175 -18.216497 45.828072 22.613675 -389.15987 0 1708900 -389.16003 -389.16003 -5.8286223 -3.2817518 -5.5164489 -8.6876661 -389.16003 0 1709000 -389.16003 -389.16003 0.56904465 -1.6375351 2.6093405 0.73532856 -389.16003 0 1709100 -389.16003 -389.16003 0.43159915 0.84455837 0.031624415 0.41861468 -389.16003 0 1709200 -389.16003 -389.16003 0.12481505 0.052032716 0.21141454 0.1109979 -389.16003 0 1709300 -389.16003 -389.16003 0.026545277 0.0066605531 0.046035502 0.026939776 -389.16003 0 1709400 -389.16003 -389.16003 0.0092118393 0.0003001778 0.017898845 0.0094364947 -389.16003 0 1709500 -389.16003 -389.16003 -1.264938e-05 9.6459784e-05 0.00011880803 -0.00025321596 -389.16003 0 1709600 -389.16003 -389.16003 2.3687946e-07 2.7227759e-07 2.4145262e-07 1.9690816e-07 -389.16003 0 1709675 -389.16003 -389.16003 -1.4911899e-08 2.1243243e-08 -1.8636403e-08 -4.7342537e-08 -389.16003 0 Loop time of 0.657048 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153412534 -389.160028683 -389.160028683 Force two-norm initial, final = 1.04407 6.92624e-11 Force max component initial, final = 0.9641 5.72663e-11 Final line search alpha, max atom move = 1 5.72663e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54889 | 0.54889 | 0.54889 | 0.0 | 83.54 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 4.26 Comm | 0.02017 | 0.02017 | 0.02017 | 0.0 | 3.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.12 Other | | 0.05902 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 83 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 : 1709675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709675 -389.07985 -389.07985 183.71036 -171.47721 -10.875185 733.48348 -389.07985 0 1709700 -389.08499 -389.08499 90.471775 -57.191301 102.97246 225.63417 -389.08499 0 1709800 -389.08544 -389.08544 4.9441049 14.212841 -12.384555 13.004029 -389.08544 0 1709900 -389.08545 -389.08545 -0.47234347 -1.0699985 -0.97844902 0.63141711 -389.08545 0 1710000 -389.08545 -389.08545 0.26677553 0.79013471 0.093941534 -0.083749661 -389.08545 0 1710100 -389.08545 -389.08545 0.10635147 0.083695683 -0.015276357 0.25063508 -389.08545 0 1710200 -389.08545 -389.08545 -0.0049870413 -0.014052095 -0.0094369215 0.0085278928 -389.08545 0 1710300 -389.08545 -389.08545 -0.0092392835 -0.014462817 -0.020334949 0.0070799156 -389.08545 0 1710400 -389.08545 -389.08545 0.00032992904 -0.0023833617 -0.0042710042 0.0076441531 -389.08545 0 1710500 -389.08545 -389.08545 -1.3656771e-05 -1.0218359e-05 -1.8580086e-05 -1.2171867e-05 -389.08545 0 1710600 -389.08545 -389.08545 1.039551e-09 1.0515306e-08 8.8978072e-09 -1.6294461e-08 -389.08545 0 1710637 -389.08545 -389.08545 -5.0518036e-10 2.7286755e-09 8.3267262e-09 -1.2570943e-08 -389.08545 0 Loop time of 0.717944 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079851791 -389.085448166 -389.085448166 Force two-norm initial, final = 0.956849 2.15332e-11 Force max component initial, final = 0.887652 1.52125e-11 Final line search alpha, max atom move = 1 1.52125e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58625 | 0.58625 | 0.58625 | 0.0 | 81.66 Neigh | 0.042664 | 0.042664 | 0.042664 | 0.0 | 5.94 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 3.17 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.14 Other | | 0.06504 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 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 : 1710637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710637 -389.01653 -389.01653 210.90251 -84.408561 46.404126 670.71198 -389.01653 0 1710700 -389.02105 -389.02105 -159.50202 -263.48742 -91.405538 -123.61311 -389.02105 0 1710800 -389.02124 -389.02124 0.32864504 -3.3927029 4.4399037 -0.061265596 -389.02124 0 1710900 -389.02124 -389.02124 0.21469752 0.29799609 0.24679823 0.099298229 -389.02124 0 1711000 -389.02124 -389.02124 -0.064168684 -0.047991898 -0.10438226 -0.040131897 -389.02124 0 1711100 -389.02124 -389.02124 -0.13871776 -0.22370561 -0.13775574 -0.054691937 -389.02124 0 1711200 -389.02124 -389.02124 -0.01451742 -0.027773588 -0.01210531 -0.0036733613 -389.02124 0 1711300 -389.02124 -389.02124 -0.0033988947 -0.011776307 -0.0063929688 0.007972592 -389.02124 0 1711400 -389.02124 -389.02124 1.8635345e-07 1.8081783e-05 -9.4031696e-06 -8.1195535e-06 -389.02124 0 1711500 -389.02124 -389.02124 -5.0308196e-08 9.8467589e-08 -4.9187316e-08 -2.0020486e-07 -389.02124 0 1711572 -389.02124 -389.02124 -8.5936216e-09 -7.746221e-09 -1.1409458e-08 -6.6251856e-09 -389.02124 0 Loop time of 0.693445 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016526021 -389.021239318 -389.021239318 Force two-norm initial, final = 0.860228 1.92333e-11 Force max component initial, final = 0.812012 1.38181e-11 Final line search alpha, max atom move = 1 1.38181e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57091 | 0.57091 | 0.57091 | 0.0 | 82.33 Neigh | 0.036762 | 0.036762 | 0.036762 | 0.0 | 5.30 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 3.13 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.06305 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1711572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711572 -388.96683 -388.96683 219.31872 -4.8902138 81.002755 581.84362 -388.96683 0 1711600 -388.96997 -388.96997 -80.316434 -100.32227 -213.36046 72.733422 -388.96997 0 1711700 -388.97044 -388.97044 9.5509622 5.1672641 10.557268 12.928354 -388.97044 0 1711800 -388.97045 -388.97045 -2.2174248 -8.1137557 1.4349652 0.026515977 -388.97045 0 1711900 -388.97046 -388.97046 -0.16275227 -0.935187 0.81064705 -0.36371686 -388.97046 0 1712000 -388.97046 -388.97046 -0.029308442 -0.043197531 -0.025161894 -0.019565901 -388.97046 0 1712068 -388.97046 -388.97046 0.0029221998 0.00080242138 0.0083676814 -0.00040350347 -388.97046 0 Loop time of 0.421649 on 1 procs for 496 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966825213 -388.970456191 -388.970456191 Force two-norm initial, final = 0.744977 1.12266e-05 Force max component initial, final = 0.704734 1.01387e-05 Final line search alpha, max atom move = 1 1.01387e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3208 | 0.3208 | 0.3208 | 0.0 | 76.08 Neigh | 0.04793 | 0.04793 | 0.04793 | 0.0 | 11.37 Comm | 0.01452 | 0.01452 | 0.01452 | 0.0 | 3.44 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.0378 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 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 : 1712068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712068 -388.93154 -388.93154 204.69243 59.079713 83.516327 471.48126 -388.93154 0 1712100 -388.93382 -388.93382 -12.046498 -27.083104 49.971589 -59.027978 -388.93382 0 1712200 -388.93402 -388.93402 -1.4352555 3.4434139 -1.0187012 -6.7304793 -388.93402 0 1712300 -388.93402 -388.93402 -0.006335248 -0.071804957 -0.0034833846 0.056282597 -388.93402 0 1712400 -388.93402 -388.93402 0.0019740122 0.0046515604 0.011073416 -0.0098029395 -388.93402 0 1712500 -388.93402 -388.93402 -0.00040166474 0.0010866737 -0.0010221653 -0.0012695026 -388.93402 0 1712600 -388.93402 -388.93402 -8.229168e-05 -5.9175905e-05 -7.3154609e-05 -0.00011454453 -388.93402 0 1712700 -388.93402 -388.93402 -3.0372966e-07 -1.8412498e-06 -3.0430532e-06 3.973114e-06 -388.93402 0 1712710 -388.93402 -388.93402 -1.7747777e-07 -2.6347264e-07 5.1972049e-08 -3.2093272e-07 -388.93402 0 Loop time of 0.47686 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 = -388.931537625 -388.934022286 -388.934022286 Force two-norm initial, final = 0.61113 8.17623e-10 Force max component initial, final = 0.571316 3.88923e-10 Final line search alpha, max atom move = 1 3.88923e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39989 | 0.39989 | 0.39989 | 0.0 | 83.86 Neigh | 0.01529 | 0.01529 | 0.01529 | 0.0 | 3.21 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.12 Other | | 0.04605 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1712710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712710 -388.91024 -388.91024 179.16976 115.76331 65.071812 356.67415 -388.91024 0 1712800 -388.91171 -388.91171 -1.9927167 -4.72968 1.983084 -3.2315542 -388.91171 0 1712900 -388.91173 -388.91173 -1.1113588 -1.8379336 -1.2679453 -0.22819742 -388.91173 0 1713000 -388.91173 -388.91173 0.034190395 0.34788613 -0.28275907 0.037444132 -388.91173 0 1713100 -388.91173 -388.91173 -0.0027383878 0.0069702334 0.014155767 -0.029341164 -388.91173 0 1713200 -388.91173 -388.91173 -1.1704745e-05 7.1161813e-06 -4.3212736e-05 9.8231917e-07 -388.91173 0 1713300 -388.91173 -388.91173 -2.4554694e-07 -1.4660096e-07 -3.9025998e-07 -1.9977989e-07 -388.91173 0 1713320 -388.91173 -388.91173 -3.6904245e-08 -2.7451572e-08 -4.4382225e-08 -3.8878938e-08 -388.91173 0 Loop time of 0.472233 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 = -388.91024261 -388.911732934 -388.911732934 Force two-norm initial, final = 0.480691 1.55063e-10 Force max component initial, final = 0.432372 5.38185e-11 Final line search alpha, max atom move = 1 5.38185e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38879 | 0.38879 | 0.38879 | 0.0 | 82.33 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 4.97 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 3.12 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.13 Other | | 0.0445 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713320 -388.90085 -388.90085 132.4125 128.34442 34.859568 234.03351 -388.90085 0 1713400 -388.9015 -388.9015 -1.8333723 1.6041037 -5.6489973 -1.4552232 -388.9015 0 1713500 -388.90152 -388.90152 0.34874977 1.0931015 -2.9098617 2.8630095 -388.90152 0 1713600 -388.90152 -388.90152 0.042142357 0.076926238 0.07639849 -0.026897656 -388.90152 0 1713700 -388.90152 -388.90152 0.0017084902 0.032114804 0.042226414 -0.069215747 -388.90152 0 1713768 -388.90152 -388.90152 0.00016361693 -0.00071420855 0.00090472753 0.00030033182 -388.90152 0 Loop time of 0.325123 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900849326 -388.901518597 -388.901518597 Force two-norm initial, final = 0.338332 2.71199e-06 Force max component initial, final = 0.283798 1.09737e-06 Final line search alpha, max atom move = 1 1.09737e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26461 | 0.26461 | 0.26461 | 0.0 | 81.39 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 6.34 Comm | 0.010329 | 0.010329 | 0.010329 | 0.0 | 3.18 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.13 Other | | 0.02908 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 1713768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713768 -388.8985 -388.8985 61.308892 71.489737 7.4702108 104.96673 -388.8985 0 1713800 -388.89863 -388.89863 6.3656621 0.10366733 -18.339809 37.333128 -388.89863 0 1713900 -388.89864 -388.89864 -0.073828947 0.23987092 -1.3997263 0.93836852 -388.89864 0 1714000 -388.89864 -388.89864 0.32710412 1.1448111 0.13986716 -0.30336584 -388.89864 0 1714100 -388.89864 -388.89864 0.39241838 -0.3450537 0.58698638 0.93532245 -388.89864 0 1714200 -388.89864 -388.89864 0.0052241104 0.0098409694 -0.014866122 0.020697483 -388.89864 0 1714299 -388.89864 -388.89864 -0.00042583692 0.00055136326 -0.0018798579 5.0983837e-05 -388.89864 0 Loop time of 0.381384 on 1 procs for 531 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898503568 -388.898643801 -388.898643801 Force two-norm initial, final = 0.159495 3.24019e-06 Force max component initial, final = 0.127317 2.28038e-06 Final line search alpha, max atom move = 1 2.28038e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32076 | 0.32076 | 0.32076 | 0.0 | 84.11 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.34 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.12 Other | | 0.03561 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1714299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714299 -388.89893 -388.89893 -7.5911769 2.1218818 -11.517914 -13.377499 -388.89893 0 1714300 -388.89893 -388.89893 2.3512635 5.9629611 0.55703977 0.53378973 -388.89893 0 1714400 -388.89893 -388.89893 0.45577264 0.3284264 0.55894579 0.47994573 -388.89893 0 1714500 -388.89893 -388.89893 -0.53606461 -0.22660237 -0.71538514 -0.66620631 -388.89893 0 1714600 -388.89893 -388.89893 0.020508241 -0.0076354973 0.14317121 -0.074010986 -388.89893 0 1714700 -388.89893 -388.89893 -0.00053952202 -0.0010554089 -0.0046183192 0.004055162 -388.89893 0 1714800 -388.89893 -388.89893 -9.4531562e-05 -0.0026852421 0.0014485274 0.00095312001 -388.89893 0 1714900 -388.89893 -388.89893 -1.0911594e-06 -1.5598321e-06 9.88335e-07 -2.7019811e-06 -388.89893 0 1715000 -388.89893 -388.89893 -3.3192993e-07 2.5623435e-07 -1.1935563e-07 -1.1326685e-06 -388.89893 0 1715100 -388.89893 -388.89893 -3.1429606e-09 3.014742e-08 -3.787641e-09 -3.578866e-08 -388.89893 0 1715113 -388.89893 -388.89893 -2.2617387e-08 -2.9267545e-08 -1.1528885e-08 -2.7055729e-08 -388.89893 0 Loop time of 0.580378 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 = -388.898931044 -388.898933377 -388.898933377 Force two-norm initial, final = 0.0221596 5.17458e-11 Force max component initial, final = 0.0162276 3.55024e-11 Final line search alpha, max atom move = 1 3.55024e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50183 | 0.50183 | 0.50183 | 0.0 | 86.47 Neigh | 0.0029116 | 0.0029116 | 0.0029116 | 0.0 | 0.50 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 3.01 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.13 Other | | 0.05724 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715113 -388.90282 -388.90282 -74.648478 -62.614528 -28.863463 -132.46744 -388.90282 0 1715200 -388.90305 -388.90305 3.6682017 9.139551 9.081998 -7.2169437 -388.90305 0 1715300 -388.90305 -388.90305 0.6413849 0.9947612 0.75618809 0.17320543 -388.90305 0 1715400 -388.90305 -388.90305 0.30185864 0.29481673 0.1783178 0.43244139 -388.90305 0 1715500 -388.90305 -388.90305 0.12388612 -0.032047349 0.13302974 0.27067595 -388.90305 0 1715577 -388.90305 -388.90305 -0.0021939257 0.0059145703 -0.0090470873 -0.0034492602 -388.90305 0 Loop time of 0.358456 on 1 procs for 464 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 = -388.902824687 -388.903050835 -388.903050835 Force two-norm initial, final = 0.187774 2.69032e-05 Force max component initial, final = 0.160688 1.0973e-05 Final line search alpha, max atom move = 1 1.0973e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2978 | 0.2978 | 0.2978 | 0.0 | 83.08 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 4.00 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 3.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.14 Other | | 0.0345 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1715577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715577 -388.91497 -388.91497 -139.26708 -105.74752 -51.561485 -260.49224 -388.91497 0 1715600 -388.91565 -388.91565 -10.998016 -40.553951 19.501597 -11.941694 -388.91565 0 1715700 -388.91581 -388.91581 0.42914619 3.9450863 -2.9162066 0.25855883 -388.91581 0 1715800 -388.91582 -388.91582 -0.42264974 -1.4285906 -0.54186562 0.70250697 -388.91582 0 1715900 -388.91582 -388.91582 -0.085167929 -0.058146873 -0.12668146 -0.070675457 -388.91582 0 1716000 -388.91582 -388.91582 0.079262606 0.089814698 0.093380855 0.054592264 -388.91582 0 1716100 -388.91582 -388.91582 0.00081836783 0.00074156652 0.00073382101 0.00097971597 -388.91582 0 1716200 -388.91582 -388.91582 7.1787899e-06 8.5353453e-06 9.2476382e-06 3.7533863e-06 -388.91582 0 1716300 -388.91582 -388.91582 1.7742666e-08 -9.0415726e-11 -1.5072689e-08 6.8391102e-08 -388.91582 0 1716400 -388.91582 -388.91582 3.6817284e-10 -2.0051993e-09 7.8690852e-09 -4.7593674e-09 -388.91582 0 1716402 -388.91582 -388.91582 1.6527362e-08 4.0670696e-09 1.2687936e-08 3.2827079e-08 -388.91582 0 Loop time of 0.630796 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 = -388.914969253 -388.915816252 -388.915816252 Force two-norm initial, final = 0.359239 4.34801e-11 Force max component initial, final = 0.315942 3.98119e-11 Final line search alpha, max atom move = 1 3.98119e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52886 | 0.52886 | 0.52886 | 0.0 | 83.84 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.08 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 3.11 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.13 Other | | 0.06182 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1716402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716402 -388.93981 -388.93981 -181.68171 -89.323716 -76.480656 -379.24075 -388.93981 0 1716500 -388.94151 -388.94151 2.6343997 -1.7811003 6.6360378 3.0482615 -388.94151 0 1716600 -388.94153 -388.94153 -0.0038669579 0.15800116 -0.92434407 0.75474204 -388.94153 0 1716700 -388.94153 -388.94153 -0.92101922 -0.50948186 -0.73065663 -1.5229192 -388.94153 0 1716800 -388.94153 -388.94153 0.054928766 0.14128232 -0.16548758 0.18899155 -388.94153 0 1716900 -388.94153 -388.94153 -0.020251582 -0.01318445 -0.031088132 -0.016482165 -388.94153 0 1716905 -388.94153 -388.94153 -0.032617735 -0.0090950087 -0.087179175 -0.0015790208 -388.94153 0 Loop time of 0.397931 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939811526 -388.941526695 -388.941526695 Force two-norm initial, final = 0.500024 0.000109392 Force max component initial, final = 0.459845 0.000105675 Final line search alpha, max atom move = 1 0.000105675 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31157 | 0.31157 | 0.31157 | 0.0 | 78.30 Neigh | 0.036198 | 0.036198 | 0.036198 | 0.0 | 9.10 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 3.38 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03613 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 105 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 : 1716905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716905 -388.97869 -388.97869 -195.52737 -29.392924 -92.191336 -464.99784 -388.97869 0 1717000 -388.98122 -388.98122 0.49226752 4.6320882 -2.9256646 -0.22962096 -388.98122 0 1717100 -388.98125 -388.98125 0.75716774 2.9370949 -0.14870089 -0.51689074 -388.98125 0 1717200 -388.98125 -388.98125 0.15199536 0.91563548 -1.7721979 1.3125485 -388.98125 0 1717300 -388.98125 -388.98125 -0.011476102 0.098836548 0.073399169 -0.20666402 -388.98125 0 1717400 -388.98125 -388.98125 0.034748439 0.015852707 0.040765436 0.047627173 -388.98125 0 1717500 -388.98125 -388.98125 -0.0036082241 -0.0019113502 0.0062250183 -0.01513834 -388.98125 0 1717572 -388.98125 -388.98125 -0.00039001425 0.00014050918 -0.0008843757 -0.00042617624 -388.98125 0 Loop time of 0.515499 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978693329 -388.981247274 -388.981247274 Force two-norm initial, final = 0.600412 2.31864e-06 Force max component initial, final = 0.563626 1.07162e-06 Final line search alpha, max atom move = 1 1.07162e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41288 | 0.41288 | 0.41288 | 0.0 | 80.09 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 7.03 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 3.31 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04858 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717572 -389.03046 -389.03046 -194.50616 36.780022 -90.937553 -529.36096 -389.03046 0 1717600 -389.03345 -389.03345 -9.0616012 28.3575 -11.662723 -43.879581 -389.03345 0 1717700 -389.03379 -389.03379 -2.9237247 -2.5019571 -6.8388506 0.56963358 -389.03379 0 1717800 -389.03381 -389.03381 0.6447747 1.6483268 0.069703329 0.21629401 -389.03381 0 1717900 -389.03381 -389.03381 0.71386715 0.8109753 0.68800643 0.64261972 -389.03381 0 1718000 -389.03381 -389.03381 -0.22746205 0.016263779 -0.23300861 -0.46564131 -389.03381 0 1718085 -389.03381 -389.03381 0.013262693 0.055192905 0.014639342 -0.030044167 -389.03381 0 Loop time of 0.435406 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 = -389.030457721 -389.033808807 -389.033808807 Force two-norm initial, final = 0.682999 9.76807e-05 Force max component initial, final = 0.64139 6.68442e-05 Final line search alpha, max atom move = 1 6.68442e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32857 | 0.32857 | 0.32857 | 0.0 | 75.46 Neigh | 0.053026 | 0.053026 | 0.053026 | 0.0 | 12.18 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 3.46 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.03814 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 151 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 : 1718085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718085 -389.09263 -389.09263 -183.45772 109.00953 -63.399305 -595.98338 -389.09263 0 1718100 -389.09612 -389.09612 -150.70426 -130.21011 83.991076 -405.89375 -389.09612 0 1718200 -389.09683 -389.09683 2.7195291 0.21736668 3.6017033 4.3395173 -389.09683 0 1718300 -389.09684 -389.09684 -0.82767417 0.47227603 -0.16091271 -2.7943858 -389.09684 0 1718400 -389.09684 -389.09684 -0.10428871 -1.6084881 1.2267379 0.068884064 -389.09684 0 1718500 -389.09684 -389.09684 -0.083549511 0.36963322 -0.070462256 -0.5498195 -389.09684 0 1718600 -389.09684 -389.09684 0.020593211 -0.022028186 0.045059009 0.03874881 -389.09684 0 1718700 -389.09684 -389.09684 0.022664273 0.055978798 0.0130448 -0.001030778 -389.09684 0 1718800 -389.09684 -389.09684 -0.20824284 -0.20240967 -0.13851274 -0.28380613 -389.09684 0 1718900 -389.09684 -389.09684 -0.002640769 0.0029825463 -0.012862941 0.0019580876 -389.09684 0 1719000 -389.09684 -389.09684 2.5853126e-05 1.7759873e-05 2.8102598e-05 3.1696906e-05 -389.09684 0 1719100 -389.09684 -389.09684 -1.4215794e-06 -1.1860312e-06 -2.5506853e-06 -5.2802176e-07 -389.09684 0 1719154 -389.09684 -389.09684 9.7761289e-09 -3.6276111e-07 8.025862e-07 -4.1049671e-07 -389.09684 0 Loop time of 0.832031 on 1 procs for 1069 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09263349 -389.096840823 -389.096840823 Force two-norm initial, final = 0.772877 1.18078e-09 Force max component initial, final = 0.72183 9.71791e-10 Final line search alpha, max atom move = 1 9.71791e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68893 | 0.68893 | 0.68893 | 0.0 | 82.80 Neigh | 0.04054 | 0.04054 | 0.04054 | 0.0 | 4.87 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 3.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.12 Other | | 0.07578 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 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 : 1719154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719154 -389.16189 -389.16189 -185.18849 166.71963 -16.606321 -705.67877 -389.16189 0 1719200 -389.16713 -389.16713 -17.601886 -29.929444 10.515352 -33.391565 -389.16713 0 1719300 -389.16739 -389.16739 -0.28314502 0.81165077 -0.66565464 -0.99543119 -389.16739 0 1719400 -389.1674 -389.1674 -0.43222813 -0.44387195 -0.41554735 -0.43726509 -389.1674 0 1719500 -389.1674 -389.1674 -0.035764001 -0.043697195 -0.15757352 0.093978715 -389.1674 0 1719600 -389.1674 -389.1674 -0.00065273203 -0.00073738568 -0.00095331495 -0.00026749547 -389.1674 0 1719700 -389.1674 -389.1674 4.2645478e-06 -3.5012044e-06 -1.91652e-05 3.5460047e-05 -389.1674 0 1719789 -389.1674 -389.1674 1.2488401e-07 1.0136333e-07 2.4844013e-07 2.4848568e-08 -389.1674 0 Loop time of 0.484722 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 = -389.161893886 -389.167402796 -389.167402796 Force two-norm initial, final = 0.914835 3.44408e-10 Force max component initial, final = 0.854364 3.0069e-10 Final line search alpha, max atom move = 1 3.0069e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38543 | 0.38543 | 0.38543 | 0.0 | 79.51 Neigh | 0.038459 | 0.038459 | 0.038459 | 0.0 | 7.93 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.34 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04399 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 98 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 : 1719789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719789 -389.23703 -389.23703 -245.37551 141.98325 13.530059 -891.63984 -389.23703 0 1719800 -389.24292 -389.24292 350.40818 513.74592 46.956124 490.5225 -389.24292 0 1719900 -389.24498 -389.24498 -31.818907 -43.152925 -12.292062 -40.011735 -389.24498 0 1720000 -389.24506 -389.24506 -2.8560489 0.81332098 -7.6669643 -1.7145032 -389.24506 0 1720100 -389.24507 -389.24507 -0.022804296 0.014428353 -0.13819092 0.055349679 -389.24507 0 1720200 -389.24507 -389.24507 0.61848772 0.43976756 1.1381944 0.27750122 -389.24507 0 1720300 -389.24507 -389.24507 -0.014893904 -0.016333678 0.044914087 -0.073262121 -389.24507 0 1720400 -389.24507 -389.24507 -0.031171967 -0.2419339 0.13222007 0.016197932 -389.24507 0 1720500 -389.24507 -389.24507 -0.0015778811 -0.0033252296 -0.0033960427 0.0019876291 -389.24507 0 1720600 -389.24507 -389.24507 -0.00043150076 -0.00030831103 -0.00053819931 -0.00044799194 -389.24507 0 1720700 -389.24507 -389.24507 2.217964e-07 -5.2276277e-06 9.0168995e-06 -3.1238826e-06 -389.24507 0 1720800 -389.24507 -389.24507 8.8731805e-08 1.1750639e-07 4.8100369e-08 1.0058865e-07 -389.24507 0 1720804 -389.24507 -389.24507 3.0921004e-08 -1.5506213e-08 4.0136505e-09 1.0425557e-07 -389.24507 0 Loop time of 0.755073 on 1 procs for 1015 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 = -389.237027457 -389.245067319 -389.245067319 Force two-norm initial, final = 1.13117 1.28096e-10 Force max component initial, final = 1.07907 1.2618e-10 Final line search alpha, max atom move = 1 1.2618e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 80.47 Neigh | 0.052003 | 0.052003 | 0.052003 | 0.0 | 6.89 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 3.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.13 Other | | 0.06939 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 149 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 : 1720804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720804 -389.32277 -389.32277 -376.39733 -0.214486 -10.356678 -1118.6208 -389.32277 0 1720900 -389.33466 -389.33466 26.070699 68.909355 12.270315 -2.9675726 -389.33466 0 1721000 -389.33476 -389.33476 0.3510499 -0.36959297 0.79040191 0.63234077 -389.33476 0 1721100 -389.33476 -389.33476 0.011243246 -0.0054830571 -0.022082307 0.061295102 -389.33476 0 1721200 -389.33476 -389.33476 -0.0031787823 -0.032320157 0.04059426 -0.017810449 -389.33476 0 1721300 -389.33476 -389.33476 -0.00017104632 -0.00015637282 -0.00015125149 -0.00020551465 -389.33476 0 1721400 -389.33476 -389.33476 -2.940998e-08 -1.6469998e-07 -3.0448947e-07 3.8095951e-07 -389.33476 0 1721500 -389.33476 -389.33476 6.6497386e-08 1.6827798e-07 -4.8686018e-08 7.9900199e-08 -389.33476 0 1721532 -389.33476 -389.33476 -3.5521825e-09 -5.1648697e-09 -1.4261059e-08 8.7693812e-09 -389.33476 0 Loop time of 0.543074 on 1 procs for 728 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 = -389.322766654 -389.334760938 -389.334760938 Force two-norm initial, final = 1.39599 2.18785e-11 Force max component initial, final = 1.35302 1.72374e-11 Final line search alpha, max atom move = 1 1.72374e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4267 | 0.4267 | 0.4267 | 0.0 | 78.57 Neigh | 0.04917 | 0.04917 | 0.04917 | 0.0 | 9.05 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 3.37 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.12 Other | | 0.0481 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 144 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 : 1721532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721532 -389.42722 -389.42722 -489.46637 -148.94888 -48.751888 -1270.6983 -389.42722 0 1721600 -389.44119 -389.44119 100.15401 29.220308 6.1615432 265.08019 -389.44119 0 1721700 -389.44219 -389.44219 1.5162733 16.691396 -15.686709 3.5441328 -389.44219 0 1721800 -389.44221 -389.44221 -0.27896502 1.6452763 3.3254434 -5.8076148 -389.44221 0 1721900 -389.44221 -389.44221 0.060509233 -0.0047428655 0.1232447 0.06302586 -389.44221 0 1722000 -389.44221 -389.44221 0.071581427 0.12555087 -0.027871337 0.11706475 -389.44221 0 1722100 -389.44221 -389.44221 -3.2551694e-05 0.0070171264 0.0015124766 -0.0086272581 -389.44221 0 1722200 -389.44221 -389.44221 1.2571731e-05 -2.3681509e-05 6.3897143e-07 6.0757731e-05 -389.44221 0 1722300 -389.44221 -389.44221 9.9798117e-07 -7.125422e-07 9.4934239e-07 2.7571433e-06 -389.44221 0 1722400 -389.44221 -389.44221 9.9782471e-09 2.9580728e-08 -3.3970062e-09 3.7510196e-09 -389.44221 0 1722415 -389.44221 -389.44221 -2.5191952e-09 -6.245729e-09 -6.1408682e-10 -6.9776977e-10 -389.44221 0 Loop time of 0.722432 on 1 procs for 883 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427224378 -389.442211465 -389.442211465 Force two-norm initial, final = 1.5964 8.66637e-12 Force max component initial, final = 1.53579 7.54179e-12 Final line search alpha, max atom move = 1 7.54179e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54333 | 0.54333 | 0.54333 | 0.0 | 75.21 Neigh | 0.094277 | 0.094277 | 0.094277 | 0.0 | 13.05 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 3.20 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.11 Other | | 0.0607 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 1722415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722415 -389.54952 -389.54952 -503.03149 -194.80764 -30.270104 -1284.0167 -389.54952 0 1722500 -389.56428 -389.56428 25.582354 21.729217 35.470889 19.546955 -389.56428 0 1722600 -389.56446 -389.56446 0.1906016 -1.313133 -1.7353153 3.6202531 -389.56446 0 1722700 -389.56447 -389.56447 -0.12578813 -0.16774298 0.61195473 -0.82157614 -389.56447 0 1722800 -389.56447 -389.56447 0.32714847 -0.76460079 0.86963499 0.8764112 -389.56447 0 1722900 -389.56447 -389.56447 0.01289937 0.0010121421 0.047056255 -0.0093702865 -389.56447 0 1723000 -389.56447 -389.56447 0.00012812754 0.00011549801 0.00032446317 -5.5578552e-05 -389.56447 0 1723100 -389.56447 -389.56447 5.1627671e-06 5.99789e-06 7.6186645e-06 1.8717468e-06 -389.56447 0 1723164 -389.56447 -389.56447 -7.7286956e-09 -9.7971338e-09 -1.8315153e-08 4.9262003e-09 -389.56447 0 Loop time of 0.589681 on 1 procs for 749 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 = -389.549524723 -389.564468894 -389.564468894 Force two-norm initial, final = 1.62182 5.09784e-11 Force max component initial, final = 1.55051 2.20996e-11 Final line search alpha, max atom move = 1 2.20996e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4713 | 0.4713 | 0.4713 | 0.0 | 79.92 Neigh | 0.041794 | 0.041794 | 0.041794 | 0.0 | 7.09 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 3.35 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.12 Other | | 0.056 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723164 -389.67701 -389.67701 -451.4905 -197.15721 35.501858 -1192.8161 -389.67701 0 1723200 -389.68858 -389.68858 29.781199 -42.529961 123.36248 8.5110796 -389.68858 0 1723300 -389.68957 -389.68957 4.3209101 17.001162 -0.053400762 -3.9850312 -389.68957 0 1723400 -389.68964 -389.68964 -4.3589908 -10.485966 -1.2467312 -1.3442751 -389.68964 0 1723500 -389.68965 -389.68965 -0.93228066 -0.22613829 -2.3770061 -0.19369755 -389.68965 0 1723600 -389.68965 -389.68965 0.099681443 -0.14510129 0.36588825 0.078257369 -389.68965 0 1723700 -389.68965 -389.68965 0.04496243 0.10584498 0.015736073 0.01330624 -389.68965 0 1723800 -389.68965 -389.68965 0.12147227 -0.016876101 -0.078518039 0.45981096 -389.68965 0 1723900 -389.68965 -389.68965 0.036198559 0.0022528643 0.067841925 0.038500888 -389.68965 0 1724000 -389.68965 -389.68965 0.0061960185 0.0031066771 0.0048919139 0.010589464 -389.68965 0 1724100 -389.68965 -389.68965 1.181606e-06 2.3876289e-07 -8.6150042e-06 1.1921059e-05 -389.68965 0 1724119 -389.68965 -389.68965 -5.0806479e-05 -1.5026662e-05 -9.5346537e-05 -4.2046237e-05 -389.68965 0 Loop time of 0.743068 on 1 procs for 955 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.677005717 -389.689646201 -389.689646201 Force two-norm initial, final = 1.51191 1.28845e-07 Force max component initial, final = 1.4392 1.14964e-07 Final line search alpha, max atom move = 1 1.14964e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59456 | 0.59456 | 0.59456 | 0.0 | 80.01 Neigh | 0.052586 | 0.052586 | 0.052586 | 0.0 | 7.08 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 3.35 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.13 Other | | 0.06991 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 151 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 : 1724119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724119 -389.7933 -389.7933 -367.95935 -219.48188 121.34086 -1005.737 -389.7933 0 1724200 -389.80175 -389.80175 -19.454332 -19.409767 -43.221646 4.2684166 -389.80175 0 1724300 -389.80205 -389.80205 -8.991402 -7.3050124 -9.72989 -9.9393037 -389.80205 0 1724400 -389.80205 -389.80205 -0.086646518 -0.53227517 -0.30043493 0.57277054 -389.80205 0 1724500 -389.80206 -389.80206 0.00075666554 0.011485286 -0.011719946 0.0025046568 -389.80206 0 1724600 -389.80206 -389.80206 -0.0012114409 0.0027808494 0.00083768515 -0.0072528571 -389.80206 0 1724700 -389.80206 -389.80206 5.4339629e-05 0.00012614951 8.5730664e-06 2.8296313e-05 -389.80206 0 1724712 -389.80206 -389.80206 0.00013726869 5.8294427e-05 0.00033500229 1.8509361e-05 -389.80206 0 Loop time of 0.515586 on 1 procs for 593 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 = -389.793304975 -389.802055362 -389.802055362 Force two-norm initial, final = 1.29575 4.11692e-07 Force max component initial, final = 1.21267 4.037e-07 Final line search alpha, max atom move = 1 4.037e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37703 | 0.37703 | 0.37703 | 0.0 | 73.13 Neigh | 0.073911 | 0.073911 | 0.073911 | 0.0 | 14.34 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 3.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.04466 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724712 -389.88211 -389.88211 -258.80448 -266.91933 214.45291 -723.94704 -389.88211 0 1724800 -389.88651 -389.88651 0.42917996 -12.508873 -3.719693 17.516106 -389.88651 0 1724900 -389.88657 -389.88657 -0.05131694 -0.3433831 0.27391301 -0.084480732 -389.88657 0 1725000 -389.88657 -389.88657 -0.044180173 -0.11256694 0.33712971 -0.3571033 -389.88657 0 1725100 -389.88657 -389.88657 0.017267002 0.015698846 0.017097258 0.019004902 -389.88657 0 1725200 -389.88657 -389.88657 3.4031499e-05 7.2878338e-05 1.821048e-05 1.100568e-05 -389.88657 0 1725300 -389.88657 -389.88657 4.4085769e-09 1.6298701e-08 -1.051461e-08 7.4416398e-09 -389.88657 0 1725320 -389.88657 -389.88657 5.4483771e-09 -1.5844474e-09 7.2097727e-09 1.0719806e-08 -389.88657 0 Loop time of 0.440064 on 1 procs for 608 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 = -389.882106775 -389.886567706 -389.886567706 Force two-norm initial, final = 0.997703 5.16363e-11 Force max component initial, final = 0.872481 1.29203e-11 Final line search alpha, max atom move = 1 1.29203e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 81.90 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 5.49 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 3.21 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.0407 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1725320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725320 -389.93219 -389.93219 -140.75183 -320.98551 294.89226 -396.16225 -389.93219 0 1725400 -389.93354 -389.93354 0.51453764 0.17200175 -1.7016138 3.073225 -389.93354 0 1725500 -389.93356 -389.93356 0.14106847 0.92113449 -0.66806635 0.17013726 -389.93356 0 1725600 -389.93356 -389.93356 0.39468748 0.40967455 0.32111074 0.45327715 -389.93356 0 1725700 -389.93356 -389.93356 0.039862289 0.050571064 0.02195099 0.047064813 -389.93356 0 1725726 -389.93356 -389.93356 0.010821232 0.011419373 0.012711497 0.0083328251 -389.93356 0 Loop time of 0.308209 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.932192369 -389.933559262 -389.933559262 Force two-norm initial, final = 0.723363 2.99187e-05 Force max component initial, final = 0.477301 1.5309e-05 Final line search alpha, max atom move = 1 1.5309e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24824 | 0.24824 | 0.24824 | 0.0 | 80.54 Neigh | 0.020653 | 0.020653 | 0.020653 | 0.0 | 6.70 Comm | 0.010074 | 0.010074 | 0.010074 | 0.0 | 3.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.12 Other | | 0.02878 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 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 : 1725726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725726 -389.94162 -389.94162 -24.575482 -352.81163 348.04056 -68.955378 -389.94162 0 1725800 -389.94177 -389.94177 -0.77421089 0.72157559 -1.1867164 -1.8574919 -389.94177 0 1725900 -389.94177 -389.94177 -0.21252997 -0.20637561 -0.27330711 -0.15790717 -389.94177 0 1726000 -389.94177 -389.94177 -0.050344765 -0.046219704 -0.055522219 -0.049292374 -389.94177 0 1726065 -389.94177 -389.94177 0.014014449 -0.0062654709 0.029457041 0.018851777 -389.94177 0 Loop time of 0.249296 on 1 procs for 339 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 = -389.941623113 -389.941771641 -389.941771641 Force two-norm initial, final = 0.60325 6.37669e-05 Force max component initial, final = 0.425009 3.54747e-05 Final line search alpha, max atom move = 1 3.54747e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20935 | 0.20935 | 0.20935 | 0.0 | 83.98 Neigh | 0.0074592 | 0.0074592 | 0.0074592 | 0.0 | 2.99 Comm | 0.0076654 | 0.0076654 | 0.0076654 | 0.0 | 3.07 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.04 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.13 Other | | 0.0244 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 18 Dangerous builds = 10 All done Total wall time: 0:25:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 0 0) to (4.96209 2.86486 135.671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61611 5.72972 7.01745 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.11891 -388.11891 5960.45 -303.26205 -303.26205 18487.874 -388.11891 0 100 -389.47323 -389.47323 36.00869 -9.6958734 49.053851 68.668092 -389.47323 0 200 -389.48839 -389.48839 -9.418197 26.012667 -30.273284 -23.993974 -389.48839 0 300 -389.49007 -389.49007 24.532639 42.671665 9.4665266 21.459726 -389.49007 0 400 -389.49023 -389.49023 1.0216668 -0.1280549 4.6529987 -1.4599435 -389.49023 0 500 -389.49024 -389.49024 1.8072277 0.92317307 0.14327337 4.3552366 -389.49024 0 600 -389.49025 -389.49025 0.042901452 0.024669648 0.036399389 0.067635321 -389.49025 0 700 -389.49025 -389.49025 -0.0015745687 0.0008534111 -0.00094524404 -0.0046318731 -389.49025 0 800 -389.49025 -389.49025 5.5679843e-05 4.7152947e-05 4.4159355e-05 7.5727228e-05 -389.49025 0 900 -389.81969 -389.81969 -320.86014 -1240.7639 -527.31821 805.50173 -389.81969 0 1000 -389.87734 -389.87734 -20.21468 -19.692346 33.518368 -74.470061 -389.87734 0 1100 -389.89364 -389.89364 -48.922859 -170.9981 -18.90714 43.13666 -389.89364 0 1200 -389.90432 -389.90432 -146.44606 62.655041 -415.93323 -86.06 -389.90432 0 1300 -389.90931 -389.90931 -38.782576 -127.50758 41.159586 -29.999735 -389.90931 0 1400 -389.91094 -389.91094 31.082468 -32.227569 32.933182 92.54179 -389.91094 0 1500 -389.91167 -389.91167 58.920062 31.303237 99.013183 46.443765 -389.91167 0 1600 -389.91288 -389.91288 12.807348 7.7415847 10.726168 19.954293 -389.91288 0 1700 -389.91328 -389.91328 -28.271412 -21.492285 -44.50526 -18.816691 -389.91328 0 1800 -389.91332 -389.91332 0.44487513 -3.3730092 2.9417515 1.7658832 -389.91332 0 1900 -389.91334 -389.91334 0.60527191 2.7211194 2.0388829 -2.9441865 -389.91334 0 2000 -389.91335 -389.91335 -0.029369621 -0.46708842 -0.93728253 1.3162621 -389.91335 0 2100 -389.91335 -389.91335 -1.3635222 -2.0488522 -2.5843413 0.54262692 -389.91335 0 2200 -389.91335 -389.91335 0.60387251 1.3627448 0.71981553 -0.27094279 -389.91335 0 2300 -389.91335 -389.91335 0.53427589 0.83946771 -0.097155514 0.86051548 -389.91335 0 2400 -389.91335 -389.91335 1.2373444 1.7033307 0.63391461 1.3747878 -389.91335 0 2500 -389.91335 -389.91335 7.9195123e-05 0.16202131 0.0084683262 -0.17025205 -389.91335 0 2600 -389.91335 -389.91335 0.053225258 -0.039153351 0.078778822 0.1200503 -389.91335 0 2700 -389.91335 -389.91335 -0.029171677 -0.04665792 -0.08214301 0.041285898 -389.91335 0 2800 -389.91335 -389.91335 0.00065492186 0.016315157 0.036802701 -0.051153093 -389.91335 0 2900 -389.91335 -389.91335 0.0039080113 0.0084744803 0.0090212798 -0.0057717263 -389.91335 0 3000 -389.91335 -389.91335 2.2967813e-06 9.1032422e-05 -4.0794881e-05 -4.3347197e-05 -389.91335 0 3100 -389.91335 -389.91335 2.7588111e-07 7.1538343e-06 -9.7862398e-06 3.4600488e-06 -389.91335 0 3166 -389.91335 -389.91335 -4.2727227e-07 -6.5997516e-06 1.4893303e-05 -9.5753679e-06 -389.91335 0 Loop time of 2.64752 on 1 procs for 3166 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.118914129 -389.913353936 -389.913353936 Force two-norm initial, final = 24.2038 2.27971e-08 Force max component initial, final = 22.2552 1.79081e-08 Final line search alpha, max atom move = 1 1.79081e-08 Iterations, force evaluations = 3166 6326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9498 | 1.9498 | 1.9498 | 0.0 | 73.65 Neigh | 0.37712 | 0.37712 | 0.37712 | 0.0 | 14.24 Comm | 0.094469 | 0.094469 | 0.094469 | 0.0 | 3.57 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2256 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1020 Dangerous builds = 644 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3166 -388.51975 -388.51975 4231.8074 2747.6559 -3214.1702 13161.936 -388.51975 0 3200 -389.37265 -389.37265 -48.829251 -388.30906 232.94202 8.879278 -389.37265 0 3300 -389.43265 -389.43265 -1526.113 -1064.0255 -2138.0458 -1376.2676 -389.43265 0 3400 -389.80132 -389.80132 482.8196 370.62433 440.45478 637.37969 -389.80132 0 3500 -389.85904 -389.85904 -670.1425 -990.10252 -573.06353 -447.26146 -389.85904 0 3600 -389.90275 -389.90275 12.356236 125.74614 -110.45507 21.777631 -389.90275 0 3700 -389.92347 -389.92347 -23.767981 29.313221 -157.06223 56.445063 -389.92347 0 3800 -389.93118 -389.93118 -63.427666 -57.93129 -87.49808 -44.853629 -389.93118 0 3900 -389.93536 -389.93536 -1.044268 -70.19313 -16.533283 83.593609 -389.93536 0 4000 -389.94191 -389.94191 -6.5326818 -54.073125 25.485999 8.9890808 -389.94191 0 4100 -389.94309 -389.94309 -4.3387718 -5.6052963 -4.5595193 -2.8515 -389.94309 0 4200 -389.9431 -389.9431 -0.63318122 3.5004201 5.7070549 -11.107019 -389.9431 0 4300 -389.94311 -389.94311 -1.8634528 -4.2326704 1.3095482 -2.6672363 -389.94311 0 4400 -389.94312 -389.94312 -2.1925348 -0.98075235 -2.142027 -3.4548251 -389.94312 0 4500 -389.94312 -389.94312 -0.039310077 0.0042526416 0.26503828 -0.38722115 -389.94312 0 4600 -389.94312 -389.94312 0.062880173 0.23001537 -0.068071608 0.026696754 -389.94312 0 4700 -389.94312 -389.94312 -0.083078741 -0.12789242 -0.12399892 0.0026551232 -389.94312 0 4800 -389.94312 -389.94312 -0.1144196 0.099221572 -0.14936954 -0.29311082 -389.94312 0 4900 -389.94312 -389.94312 0.063913298 0.19572175 0.058522992 -0.062504852 -389.94312 0 5000 -389.94312 -389.94312 0.00071374647 -0.0044232983 0.0070675088 -0.00050297113 -389.94312 0 5100 -389.94312 -389.94312 -0.00012978329 9.9372748e-05 -0.00022540689 -0.00026331572 -389.94312 0 5142 -389.94312 -389.94312 1.7626034e-05 5.4864456e-05 4.9133578e-05 -5.1119931e-05 -389.94312 0 Loop time of 1.75495 on 1 procs for 1976 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.519747483 -389.943119908 -389.943119908 Force two-norm initial, final = 18.0209 7.6564e-07 Force max component initial, final = 15.8587 1.40095e-07 Final line search alpha, max atom move = 1 1.40095e-07 Iterations, force evaluations = 1976 3948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2824 | 1.2824 | 1.2824 | 0.0 | 73.07 Neigh | 0.26421 | 0.26421 | 0.26421 | 0.0 | 15.06 Comm | 0.064707 | 0.064707 | 0.064707 | 0.0 | 3.69 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1432 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 711 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -389.94265 -389.94265 1.4986978 -58.333471 58.734004 4.0955596 -389.94265 0 5200 -389.94266 -389.94266 -0.053093369 -0.13626434 -0.034370605 0.011354835 -389.94266 0 5300 -389.94266 -389.94266 8.2195804e-05 0.00076438945 -0.0011008101 0.00058300806 -389.94266 0 5400 -389.94266 -389.94266 1.4355465e-05 1.9686248e-05 1.966036e-05 3.7197884e-06 -389.94266 0 5500 -389.94266 -389.94266 7.0416978e-09 6.5243249e-08 -1.7650849e-08 -2.6467307e-08 -389.94266 0 5576 -389.94266 -389.94266 7.6657074e-08 2.0833394e-07 -5.1853903e-09 2.682267e-08 -389.94266 0 Loop time of 0.31846 on 1 procs for 434 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 = -389.942653978 -389.942657171 -389.942657171 Force two-norm initial, final = 0.0998484 2.54438e-10 Force max component initial, final = 0.070751 2.5097e-10 Final line search alpha, max atom move = 1 2.5097e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27526 | 0.27526 | 0.27526 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094469 | 0.0094469 | 0.0094469 | 0.0 | 2.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.31 Other | | 0.03268 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 5576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5576 -389.94129 -389.94129 4.4510554 -57.940667 59.201969 12.091864 -389.94129 0 5600 -389.9413 -389.9413 -1.6939086 -2.1442682 0.27910372 -3.2165614 -389.9413 0 5700 -389.9413 -389.9413 0.0022163718 0.034229982 -0.0056158063 -0.02196506 -389.9413 0 5787 -389.9413 -389.9413 -7.3613984e-05 -0.00041137667 -0.00061951414 0.00081004887 -389.9413 0 Loop time of 0.144645 on 1 procs for 211 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.941291566 -389.941295732 -389.941295732 Force two-norm initial, final = 0.100929 1.32678e-06 Force max component initial, final = 0.0713148 9.75785e-07 Final line search alpha, max atom move = 1 9.75785e-07 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12478 | 0.12478 | 0.12478 | 0.0 | 86.27 Neigh | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.87 Comm | 0.0045123 | 0.0045123 | 0.0045123 | 0.0 | 3.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.11 Other | | 0.0139 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 5787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5787 -389.93907 -389.93907 7.3644486 -57.307464 59.53583 19.86498 -389.93907 0 5800 -389.93908 -389.93908 -4.6744227 -3.9772443 -10.400982 0.35495866 -389.93908 0 5900 -389.93908 -389.93908 -0.038380815 0.10134279 -0.055098852 -0.16138639 -389.93908 0 6000 -389.93908 -389.93908 -0.0039374442 -0.002970463 -0.01465508 0.005813211 -389.93908 0 6100 -389.93908 -389.93908 -0.00028036295 -0.00049039926 -0.00026854238 -8.2147217e-05 -389.93908 0 6158 -389.93908 -389.93908 -8.6410278e-07 -2.8131837e-06 -3.632033e-06 3.8529084e-06 -389.93908 0 Loop time of 0.26 on 1 procs for 371 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 = -389.939072663 -389.939078645 -389.939078645 Force two-norm initial, final = 0.102602 8.69368e-08 Force max component initial, final = 0.0717173 1.89175e-08 Final line search alpha, max atom move = 1 1.89175e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22436 | 0.22436 | 0.22436 | 0.0 | 86.29 Neigh | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.47 Comm | 0.0076623 | 0.0076623 | 0.0076623 | 0.0 | 2.95 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.13 Other | | 0.02635 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 6158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6158 -389.93604 -389.93604 10.232809 -56.431777 59.741192 27.389011 -389.93604 0 6200 -389.93605 -389.93605 -0.32321531 -1.130022 0.059342536 0.10103351 -389.93605 0 6300 -389.93605 -389.93605 0.0013275389 -0.0042497119 0.0013317426 0.0069005861 -389.93605 0 6400 -389.93605 -389.93605 4.0910609e-05 0.00069507564 -0.00092998043 0.00035763662 -389.93605 0 6419 -389.93605 -389.93605 -6.4581602e-05 -4.9721209e-05 -9.030594e-05 -5.3717657e-05 -389.93605 0 Loop time of 0.19707 on 1 procs for 261 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.936043904 -389.936052437 -389.936052437 Force two-norm initial, final = 0.104758 1.68694e-07 Force max component initial, final = 0.0719652 1.08781e-07 Final line search alpha, max atom move = 1 1.08781e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16879 | 0.16879 | 0.16879 | 0.0 | 85.65 Neigh | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 1.25 Comm | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 3.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.13 Other | | 0.01953 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 6419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -389.93225 -389.93225 13.046638 -55.319633 59.820983 34.638565 -389.93225 0 6500 -389.93227 -389.93227 -0.36476387 -0.060675261 -0.14209623 -0.89152011 -389.93227 0 6600 -389.93227 -389.93227 -0.051734109 0.024024911 -0.0018648332 -0.17736241 -389.93227 0 6700 -389.93227 -389.93227 -0.017262096 -0.037763413 0.022765142 -0.036788017 -389.93227 0 6800 -389.93227 -389.93227 -3.0665571e-05 -0.0019746744 0.0020406053 -0.00015792759 -389.93227 0 6900 -389.93227 -389.93227 2.8277542e-07 3.1646627e-07 2.6227335e-07 2.6958664e-07 -389.93227 0 6961 -389.93227 -389.93227 1.6447517e-08 -2.5412378e-08 3.2539314e-08 4.2215615e-08 -389.93227 0 Loop time of 0.386185 on 1 procs for 542 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 = -389.932254913 -389.932266614 -389.932266614 Force two-norm initial, final = 0.107283 7.58415e-11 Force max component initial, final = 0.072062 5.08539e-11 Final line search alpha, max atom move = 1 5.08539e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33308 | 0.33308 | 0.33308 | 0.0 | 86.25 Neigh | 0.0031579 | 0.0031579 | 0.0031579 | 0.0 | 0.82 Comm | 0.011548 | 0.011548 | 0.011548 | 0.0 | 2.99 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03783 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 6961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6961 -389.92776 -389.92776 15.796628 -53.977255 59.780649 41.586489 -389.92776 0 7000 -389.92777 -389.92777 -1.2244427 1.1466595 -2.9348122 -1.8851755 -389.92777 0 7100 -389.92777 -389.92777 0.34256804 0.67678846 0.17892422 0.17199144 -389.92777 0 7200 -389.92777 -389.92777 0.077847507 -0.049265051 0.22183305 0.060974526 -389.92777 0 7300 -389.92777 -389.92777 0.018624901 0.019988025 -0.0060548541 0.041941531 -389.92777 0 7368 -389.92777 -389.92777 -0.00035156407 -0.00097801864 0.0016264594 -0.0017031329 -389.92777 0 Loop time of 0.283579 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.927757805 -389.927773176 -389.927773176 Force two-norm initial, final = 0.110067 3.69901e-06 Force max component initial, final = 0.0720144 2.05166e-06 Final line search alpha, max atom move = 1 2.05166e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 86.39 Neigh | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.66 Comm | 0.0084674 | 0.0084674 | 0.0084674 | 0.0 | 2.99 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.12 Other | | 0.02782 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 7368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7368 -389.92261 -389.92261 18.474514 -52.412432 59.628102 48.207874 -389.92261 0 7400 -389.92263 -389.92263 -0.52906623 -0.73441686 -0.96441389 0.11163207 -389.92263 0 7500 -389.92263 -389.92263 0.002055017 -0.14405721 0.24753552 -0.097313264 -389.92263 0 7600 -389.92263 -389.92263 -0.00053357223 0.0013940846 0.00066906152 -0.0036638628 -389.92263 0 7700 -389.92263 -389.92263 -0.0001666221 -0.00038025473 2.5409457e-06 -0.00012215251 -389.92263 0 7800 -389.92263 -389.92263 1.1982428e-07 -5.3031828e-06 2.6593705e-06 3.0032852e-06 -389.92263 0 7858 -389.92263 -389.92263 2.4166549e-08 2.5246188e-08 1.953472e-08 2.7718741e-08 -389.92263 0 Loop time of 0.342471 on 1 procs for 490 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 = -389.922606685 -389.922626112 -389.922626112 Force two-norm initial, final = 0.113011 5.76933e-11 Force max component initial, final = 0.0718318 3.33916e-11 Final line search alpha, max atom move = 1 3.33916e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 85.53 Neigh | 0.0051544 | 0.0051544 | 0.0051544 | 0.0 | 1.51 Comm | 0.010345 | 0.010345 | 0.010345 | 0.0 | 3.02 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.13 Other | | 0.03353 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 7858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7858 -389.91686 -389.91686 21.068257 -50.634018 59.362202 54.476588 -389.91686 0 7900 -389.91688 -389.91688 -4.3496607 -2.0369532 -6.1404567 -4.8715722 -389.91688 0 8000 -389.91688 -389.91688 -0.3973581 -0.53587955 1.2456954 -1.9018901 -389.91688 0 8100 -389.91688 -389.91688 0.4778937 0.16780775 0.88761933 0.37825402 -389.91688 0 8200 -389.91688 -389.91688 -0.082417636 -0.41595032 0.045144149 0.12355326 -389.91688 0 8300 -389.91688 -389.91688 0.0012033868 -0.073614333 0.0025741337 0.07465036 -389.91688 0 8400 -389.91688 -389.91688 -0.00020212958 -0.0002061656 -5.9600518e-05 -0.00034062262 -389.91688 0 8446 -389.91688 -389.91688 -4.1174928e-08 4.7037887e-07 -1.9000777e-06 1.306174e-06 -389.91688 0 Loop time of 0.427991 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.91685716 -389.91688091 -389.91688091 Force two-norm initial, final = 0.116013 1.00511e-08 Force max component initial, final = 0.0715128 2.28896e-09 Final line search alpha, max atom move = 1 2.28896e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36695 | 0.36695 | 0.36695 | 0.0 | 85.74 Neigh | 0.0047874 | 0.0047874 | 0.0047874 | 0.0 | 1.12 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 3.04 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04256 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 8446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8446 -389.91057 -389.91057 23.571722 -48.655689 58.997928 60.372927 -389.91057 0 8500 -389.91059 -389.91059 -1.5472677 2.5623193 -1.6155625 -5.5885599 -389.91059 0 8600 -389.91059 -389.91059 1.4374573 0.92485774 2.906588 0.48092631 -389.91059 0 8700 -389.91059 -389.91059 0.031494455 -0.43563333 0.18324467 0.34687202 -389.91059 0 8800 -389.91059 -389.91059 -0.075410418 -0.087126207 -0.071756984 -0.067348064 -389.91059 0 8900 -389.91059 -389.91059 -0.0038364844 -0.008992506 -0.0045357464 0.0020187992 -389.91059 0 8994 -389.91059 -389.91059 -0.00025874597 -0.0002141495 -0.00059571878 3.3630378e-05 -389.91059 0 Loop time of 0.383998 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.910565838 -389.910594074 -389.910594074 Force two-norm initial, final = 0.119 7.83587e-07 Force max component initial, final = 0.072732 7.17663e-07 Final line search alpha, max atom move = 1 7.17663e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32768 | 0.32768 | 0.32768 | 0.0 | 85.33 Neigh | 0.0068488 | 0.0068488 | 0.0068488 | 0.0 | 1.78 Comm | 0.011659 | 0.011659 | 0.011659 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.13 Other | | 0.03724 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8994 -389.90379 -389.90379 25.973557 -46.488719 58.537319 65.872072 -389.90379 0 9000 -389.90381 -389.90381 20.110995 7.5486843 51.568144 1.2161577 -389.90381 0 9100 -389.90382 -389.90382 0.08790195 -0.44508944 0.064811339 0.64398395 -389.90382 0 9200 -389.90382 -389.90382 0.0013886729 0.0022766755 0.0083097827 -0.0064204395 -389.90382 0 9300 -389.90382 -389.90382 9.8288952e-05 -0.00072744614 0.002732542 -0.001710229 -389.90382 0 9400 -389.90382 -389.90382 5.7223906e-05 6.9373419e-05 4.169368e-05 6.0604619e-05 -389.90382 0 9456 -389.90382 -389.90382 3.0437847e-08 3.5349998e-07 -2.5365999e-07 -8.5264498e-09 -389.90382 0 Loop time of 0.321848 on 1 procs for 462 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 = -389.903789885 -389.903822659 -389.903822659 Force two-norm initial, final = 0.121892 1.47579e-09 Force max component initial, final = 0.0793588 4.25904e-10 Final line search alpha, max atom move = 1 4.25904e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27287 | 0.27287 | 0.27287 | 0.0 | 84.78 Neigh | 0.0082014 | 0.0082014 | 0.0082014 | 0.0 | 2.55 Comm | 0.0098453 | 0.0098453 | 0.0098453 | 0.0 | 3.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03045 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 9456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9456 -389.89659 -389.89659 28.266311 -44.145607 57.988601 70.955937 -389.89659 0 9500 -389.89662 -389.89662 0.19925389 -4.0850271 1.3382787 3.34451 -389.89662 0 9600 -389.89662 -389.89662 1.7563639 0.72039923 3.6188591 0.92983336 -389.89662 0 9700 -389.89662 -389.89662 -0.25929508 -0.54163177 -0.41572334 0.17946986 -389.89662 0 9800 -389.89662 -389.89662 -0.10398051 0.0057939556 -0.39078875 0.073053259 -389.89662 0 9900 -389.89662 -389.89662 -0.040271988 -0.042200152 -0.037865592 -0.04075022 -389.89662 0 9911 -389.89662 -389.89662 -0.00012387757 0.0029541067 0.00028064387 -0.0036063833 -389.89662 0 Loop time of 0.306261 on 1 procs for 455 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 = -389.896586569 -389.896623834 -389.896623834 Force two-norm initial, final = 0.124625 5.71777e-06 Force max component initial, final = 0.0854859 4.34485e-06 Final line search alpha, max atom move = 1 4.34485e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25734 | 0.25734 | 0.25734 | 0.0 | 84.03 Neigh | 0.010411 | 0.010411 | 0.010411 | 0.0 | 3.40 Comm | 0.0095501 | 0.0095501 | 0.0095501 | 0.0 | 3.12 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.13 Other | | 0.02849 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 9911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9911 -389.88901 -389.88901 30.442216 -41.636523 57.357906 75.605266 -389.88901 0 10000 -389.88905 -389.88905 0.096273634 -0.42356612 0.46280657 0.24958045 -389.88905 0 10100 -389.88905 -389.88905 0.015632413 0.017049808 0.028726897 0.0011205347 -389.88905 0 10200 -389.88905 -389.88905 0.0013592717 -0.00016344069 0.0049168993 -0.00067564348 -389.88905 0 10300 -389.88905 -389.88905 2.9345685e-07 -4.9186888e-05 5.3001763e-05 -2.9345053e-06 -389.88905 0 10400 -389.88905 -389.88905 3.1138482e-08 1.0915711e-08 -3.5886605e-07 4.4136579e-07 -389.88905 0 10500 -389.88905 -389.88905 2.9052038e-09 6.0991934e-09 -1.0869399e-08 1.3485817e-08 -389.88905 0 10534 -389.88905 -389.88905 -4.372616e-09 -5.9000121e-09 -4.7558004e-09 -2.4620355e-09 -389.88905 0 Loop time of 0.401514 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 = -389.889012862 -389.889054477 -389.889054477 Force two-norm initial, final = 0.127141 1.40413e-11 Force max component initial, final = 0.09109 7.10886e-12 Final line search alpha, max atom move = 1 7.10886e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34172 | 0.34172 | 0.34172 | 0.0 | 85.11 Neigh | 0.0097306 | 0.0097306 | 0.0097306 | 0.0 | 2.42 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 3.04 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03723 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10534 -389.88113 -389.88113 32.496001 -38.983475 56.652276 79.819203 -389.88113 0 10600 -389.88117 -389.88117 0.23081475 -0.87189103 2.4357301 -0.87139485 -389.88117 0 10700 -389.88117 -389.88117 -0.37784746 -1.0681225 0.34072689 -0.40614675 -389.88117 0 10800 -389.88117 -389.88117 -0.0078483883 0.15862667 -0.33760504 0.1554332 -389.88117 0 10900 -389.88117 -389.88117 0.31848434 0.28395656 0.22737617 0.44412028 -389.88117 0 11000 -389.88117 -389.88117 -9.2132283e-06 0.00059243425 0.0005906622 -0.0012107361 -389.88117 0 11009 -389.88117 -389.88117 -0.0014686118 0.0074547941 0.0044520522 -0.016312682 -389.88117 0 Loop time of 0.312575 on 1 procs for 475 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 = -389.881125045 -389.881170795 -389.881170795 Force two-norm initial, final = 0.129409 2.25186e-05 Force max component initial, final = 0.0961701 1.96542e-05 Final line search alpha, max atom move = 1 1.96542e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26833 | 0.26833 | 0.26833 | 0.0 | 85.85 Neigh | 0.0049624 | 0.0049624 | 0.0049624 | 0.0 | 1.59 Comm | 0.009443 | 0.009443 | 0.009443 | 0.0 | 3.02 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.13 Other | | 0.02933 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11009 -389.87298 -389.87298 34.419269 -36.182206 55.882855 83.557158 -389.87298 0 11100 -389.87303 -389.87303 1.7279309 1.0530862 3.6815199 0.44918662 -389.87303 0 11200 -389.87303 -389.87303 -0.0077700229 -7.7176964e-05 -0.011032587 -0.012200305 -389.87303 0 11300 -389.87303 -389.87303 -8.0758441e-05 -8.6114734e-05 -2.7143677e-05 -0.00012901691 -389.87303 0 11400 -389.87303 -389.87303 1.3199061e-06 -3.1693519e-07 2.9007565e-07 3.9865779e-06 -389.87303 0 11500 -389.87303 -389.87303 -7.9191214e-08 -9.296627e-08 -4.5801874e-08 -9.8805499e-08 -389.87303 0 11566 -389.87303 -389.87303 -4.9900905e-10 -3.9629371e-09 -4.1117311e-12 2.4700217e-09 -389.87303 0 Loop time of 0.386481 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 = -389.872978399 -389.873027989 -389.873027989 Force two-norm initial, final = 0.13136 6.00165e-12 Force max component initial, final = 0.100677 4.77522e-12 Final line search alpha, max atom move = 1 4.77522e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32622 | 0.32622 | 0.32622 | 0.0 | 84.41 Neigh | 0.011371 | 0.011371 | 0.011371 | 0.0 | 2.94 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.07 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.03643 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 11566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11566 -389.86463 -389.86463 36.212435 -33.270995 55.043126 86.865173 -389.86463 0 11600 -389.86467 -389.86467 -1.9853192 -2.9050782 0.73070085 -3.7815803 -389.86467 0 11700 -389.86468 -389.86468 -1.6455372 -2.8923115 -1.8304361 -0.21386405 -389.86468 0 11800 -389.86468 -389.86468 -0.90633953 -0.42632225 -1.2947491 -0.99794721 -389.86468 0 11900 -389.86468 -389.86468 -0.5869448 -0.33325022 -0.74072093 -0.68686326 -389.86468 0 12000 -389.86468 -389.86468 0.17954358 0.20760498 0.10725418 0.22377158 -389.86468 0 12100 -389.86468 -389.86468 -0.0010968038 -0.00046100169 -0.00049451429 -0.0023348953 -389.86468 0 12200 -389.86468 -389.86468 5.0239662e-05 -0.00058454018 9.4441893e-05 0.00064081727 -389.86468 0 12300 -389.86468 -389.86468 -1.9295161e-08 -1.9234535e-07 -1.9691659e-07 3.3137645e-07 -389.86468 0 12400 -389.86468 -389.86468 -1.8611558e-07 2.1401964e-07 -6.6178194e-07 -1.1058444e-07 -389.86468 0 12408 -389.86468 -389.86468 -2.8976939e-07 -1.9344295e-07 -3.0245566e-07 -3.7340956e-07 -389.86468 0 Loop time of 0.554861 on 1 procs for 842 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.864626886 -389.864679955 -389.864679955 Force two-norm initial, final = 0.133014 6.25099e-10 Force max component initial, final = 0.104667 4.49933e-10 Final line search alpha, max atom move = 1 4.49933e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47696 | 0.47696 | 0.47696 | 0.0 | 85.96 Neigh | 0.0080707 | 0.0080707 | 0.0080707 | 0.0 | 1.45 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 3.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.13 Other | | 0.05224 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 12408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12408 -389.85612 -389.85612 37.86826 -30.240504 54.153422 89.691861 -389.85612 0 12500 -389.85618 -389.85618 1.4507641 2.8424537 0.83147812 0.67836057 -389.85618 0 12600 -389.85618 -389.85618 -0.3813152 0.18416353 -0.31730715 -1.010802 -389.85618 0 12700 -389.85618 -389.85618 -0.092713963 -0.48044868 0.68033344 -0.47802665 -389.85618 0 12800 -389.85618 -389.85618 -0.14472902 -0.11246468 -0.0037418871 -0.31798049 -389.85618 0 12900 -389.85618 -389.85618 -0.00015214929 -0.0016044233 -0.00053040489 0.0016783804 -389.85618 0 13000 -389.85618 -389.85618 0.00030051682 0.00022007967 0.00053059828 0.00015087252 -389.85618 0 13100 -389.85618 -389.85618 -2.6567914e-05 4.3820337e-05 -6.4639752e-06 -0.0001170601 -389.85618 0 13200 -389.85618 -389.85618 -2.9738681e-07 -1.931235e-08 -4.7327515e-07 -3.9957292e-07 -389.85618 0 13300 -389.85618 -389.85618 -3.7340425e-08 3.1973977e-08 -1.3160615e-07 -1.2389105e-08 -389.85618 0 13338 -389.85618 -389.85618 -4.3710152e-09 -3.0120318e-09 -8.5496028e-09 -1.5514111e-09 -389.85618 0 Loop time of 0.610429 on 1 procs for 930 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.856122876 -389.856179017 -389.856179017 Force two-norm initial, final = 0.134308 2.26746e-11 Force max component initial, final = 0.108077 1.03023e-11 Final line search alpha, max atom move = 1 1.03023e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52294 | 0.52294 | 0.52294 | 0.0 | 85.67 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 1.86 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.01 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.12 Other | | 0.05682 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 13338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13338 -389.84752 -389.84752 39.384331 -27.1111 53.215348 92.048744 -389.84752 0 13400 -389.84757 -389.84757 1.1340778 1.1005038 0.82384032 1.4778894 -389.84757 0 13500 -389.84758 -389.84758 -0.53274749 -0.3970614 -0.22479434 -0.97638673 -389.84758 0 13600 -389.84758 -389.84758 -0.74440134 -1.400543 -0.17140655 -0.66125447 -389.84758 0 13700 -389.84758 -389.84758 -0.096704783 0.056335053 -0.11774203 -0.22870737 -389.84758 0 13800 -389.84758 -389.84758 -0.002827926 0.0039662773 -0.003900457 -0.0085495984 -389.84758 0 13900 -389.84758 -389.84758 -0.00047995651 0.0038569274 -0.011303377 0.0060065805 -389.84758 0 14000 -389.84758 -389.84758 -6.869135e-06 0.00014615979 5.4025195e-06 -0.00017216972 -389.84758 0 14100 -389.84758 -389.84758 -7.6174183e-07 -3.3366242e-05 -2.810378e-05 5.9184797e-05 -389.84758 0 14200 -389.84758 -389.84758 3.2574858e-08 4.6863177e-08 2.1339482e-08 2.9521915e-08 -389.84758 0 14288 -389.84758 -389.84758 -7.471338e-10 -1.470012e-09 -1.3617988e-09 5.9040933e-10 -389.84758 0 Loop time of 0.701753 on 1 procs for 950 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.847516937 -389.847575702 -389.847575702 Force two-norm initial, final = 0.135237 3.05014e-12 Force max component initial, final = 0.110922 1.77153e-12 Final line search alpha, max atom move = 1 1.77153e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59939 | 0.59939 | 0.59939 | 0.0 | 85.41 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 1.64 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 3.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.13 Other | | 0.06845 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 14288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14288 -389.83886 -389.83886 40.75696 -23.897001 52.234778 93.933101 -389.83886 0 14300 -389.8389 -389.8389 -2.0473351 0.9439811 -13.582792 6.4968054 -389.8389 0 14400 -389.83892 -389.83892 -1.0718179 -1.1961746 -0.33713988 -1.6821392 -389.83892 0 14500 -389.83892 -389.83892 -0.54973786 -0.3130758 -1.1779389 -0.15819886 -389.83892 0 14600 -389.83892 -389.83892 -0.13086704 0.32931416 -0.64468721 -0.077228064 -389.83892 0 14700 -389.83892 -389.83892 0.057682364 -0.062531268 0.021432291 0.21414607 -389.83892 0 14800 -389.83892 -389.83892 -0.11355847 -0.28398212 -0.06343074 0.0067374535 -389.83892 0 14900 -389.83892 -389.83892 -0.03753346 -0.035619465 0.0019450112 -0.078925926 -389.83892 0 15000 -389.83892 -389.83892 0.26922037 0.16763381 0.49574083 0.14428646 -389.83892 0 15100 -389.83892 -389.83892 0.0019969163 0.0016433869 0.0053564511 -0.0010090892 -389.83892 0 15200 -389.83892 -389.83892 0.00011345817 0.00010043863 0.000230393 9.542891e-06 -389.83892 0 15300 -389.83892 -389.83892 2.3946452e-07 1.533214e-07 7.1676621e-08 4.9339555e-07 -389.83892 0 15400 -389.83892 -389.83892 1.0472684e-07 2.2717214e-08 2.1265675e-07 7.8806561e-08 -389.83892 0 15489 -389.83892 -389.83892 -3.4506542e-09 2.6249983e-09 1.2871974e-09 -1.4264158e-08 -389.83892 0 Loop time of 0.85112 on 1 procs for 1201 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 = -389.838857633 -389.838918541 -389.838918541 Force two-norm initial, final = 0.135787 2.00439e-11 Force max component initial, final = 0.113197 1.71895e-11 Final line search alpha, max atom move = 1 1.71895e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73335 | 0.73335 | 0.73335 | 0.0 | 86.16 Neigh | 0.0053825 | 0.0053825 | 0.0053825 | 0.0 | 0.63 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 3.03 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.13 Other | | 0.08528 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15489 -389.83019 -389.83019 41.982095 -20.613978 51.216815 95.343447 -389.83019 0 15500 -389.83024 -389.83024 2.0922554 -8.3253953 -0.5441343 15.146296 -389.83024 0 15600 -389.83025 -389.83025 -0.020509461 -0.062544813 0.028502082 -0.027485652 -389.83025 0 15700 -389.83025 -389.83025 0.0039751349 -0.029706585 0.048827747 -0.0071957574 -389.83025 0 15800 -389.83025 -389.83025 -0.0082979392 -0.039269545 0.012471753 0.0019039739 -389.83025 0 15900 -389.83025 -389.83025 0.00092953028 0.0020437054 -0.00024866459 0.00099355008 -389.83025 0 16000 -389.83025 -389.83025 2.1312045e-06 1.1628679e-06 3.1685573e-06 2.0621883e-06 -389.83025 0 16100 -389.83025 -389.83025 -3.2050067e-09 -9.3378799e-08 1.7917757e-07 -9.5413787e-08 -389.83025 0 16200 -389.83025 -389.83025 2.6519481e-09 6.1156865e-09 -3.7506837e-09 5.5908415e-09 -389.83025 0 16284 -389.83025 -389.83025 4.8025231e-10 -5.7951674e-09 -2.9787894e-09 1.0214714e-08 -389.83025 0 Loop time of 0.564398 on 1 procs for 795 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 = -389.830191357 -389.8302539 -389.8302539 Force two-norm initial, final = 0.135949 1.57303e-11 Force max component initial, final = 0.114902 1.23101e-11 Final line search alpha, max atom move = 1 1.23101e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48329 | 0.48329 | 0.48329 | 0.0 | 85.63 Neigh | 0.0074928 | 0.0074928 | 0.0074928 | 0.0 | 1.33 Comm | 0.017218 | 0.017218 | 0.017218 | 0.0 | 3.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05553 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16284 -389.82156 -389.82156 43.055275 -17.280931 50.166244 96.28051 -389.82156 0 16300 -389.82161 -389.82161 -0.31304173 -9.2093279 -0.20880368 8.4790064 -389.82161 0 16400 -389.82162 -389.82162 -0.22811255 2.5287387 1.7038264 -4.9169028 -389.82162 0 16500 -389.82163 -389.82163 0.3602245 -1.0914609 -0.9665332 3.1386676 -389.82163 0 16600 -389.82163 -389.82163 -0.25675227 0.48541236 -0.82373403 -0.43193515 -389.82163 0 16700 -389.82163 -389.82163 0.0042746379 -0.22153154 0.13737015 0.096985301 -389.82163 0 16800 -389.82163 -389.82163 0.0030630896 0.0096727715 -0.005128835 0.0046453323 -389.82163 0 16900 -389.82163 -389.82163 -1.1618934e-05 0.00058607223 -4.4728886e-05 -0.00057620015 -389.82163 0 17000 -389.82163 -389.82163 3.8563223e-05 3.0890139e-05 4.9043186e-05 3.5756344e-05 -389.82163 0 17089 -389.82163 -389.82163 2.2795176e-09 7.4998887e-09 -7.4384133e-09 6.7770773e-09 -389.82163 0 Loop time of 0.558226 on 1 procs for 805 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 = -389.821562172 -389.821625826 -389.821625826 Force two-norm initial, final = 0.135718 6.66173e-11 Force max component initial, final = 0.116037 1.78742e-11 Final line search alpha, max atom move = 1 1.78742e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47499 | 0.47499 | 0.47499 | 0.0 | 85.09 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.90 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 3.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.13 Other | | 0.0546 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17089 -389.81301 -389.81301 43.99071 -13.898341 49.086352 96.784119 -389.81301 0 17100 -389.81306 -389.81306 -5.2356583 -10.06076 -5.9437926 0.29757786 -389.81306 0 17200 -389.81308 -389.81308 0.016548507 0.59479292 -0.027895194 -0.51725221 -389.81308 0 17300 -389.81308 -389.81308 -0.00012873384 -0.00059380237 -0.00065882277 0.00086642362 -389.81308 0 17317 -389.81308 -389.81308 -0.00092396689 -0.012113422 -0.0005082136 0.0098497351 -389.81308 0 Loop time of 0.171642 on 1 procs for 228 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.813011712 -389.813075989 -389.813075989 Force two-norm initial, final = 0.13513 2.09167e-05 Force max component initial, final = 0.116649 1.46006e-05 Final line search alpha, max atom move = 1 1.46006e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14059 | 0.14059 | 0.14059 | 0.0 | 81.91 Neigh | 0.0089788 | 0.0089788 | 0.0089788 | 0.0 | 5.23 Comm | 0.0056002 | 0.0056002 | 0.0056002 | 0.0 | 3.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.04 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.12 Other | | 0.01621 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17317 -389.80458 -389.80458 44.866516 -10.405795 47.978996 97.026348 -389.80458 0 17400 -389.80464 -389.80464 -0.46367373 -5.3225573 0.52080395 3.4107322 -389.80464 0 17500 -389.80464 -389.80464 0.11718887 0.32569956 0.17042848 -0.14456144 -389.80464 0 17534 -389.80464 -389.80464 -0.002607121 0.0097680399 -0.00156749 -0.016021913 -389.80464 0 Loop time of 0.151461 on 1 procs for 217 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 = -389.8045796 -389.804644154 -389.804644154 Force two-norm initial, final = 0.134356 2.31167e-05 Force max component initial, final = 0.116947 1.93115e-05 Final line search alpha, max atom move = 1 1.93115e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12198 | 0.12198 | 0.12198 | 0.0 | 80.53 Neigh | 0.010794 | 0.010794 | 0.010794 | 0.0 | 7.13 Comm | 0.0048933 | 0.0048933 | 0.0048933 | 0.0 | 3.23 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.11 Other | | 0.0136 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17534 -389.7963 -389.7963 45.700916 -6.7539213 46.849727 97.006944 -389.7963 0 17600 -389.79637 -389.79637 -3.6693314 -6.5796364 -1.0589362 -3.3694215 -389.79637 0 17700 -389.79637 -389.79637 -1.1239127 -1.5930836 -0.1806916 -1.5979629 -389.79637 0 17800 -389.79637 -389.79637 0.55891133 0.45773904 0.049205847 1.1697891 -389.79637 0 17900 -389.79637 -389.79637 0.85112044 2.0291918 0.36220388 0.16196563 -389.79637 0 18000 -389.79637 -389.79637 0.00066065815 -0.0022040277 0.0086825073 -0.0044965052 -389.79637 0 18100 -389.79637 -389.79637 4.65986e-05 -0.00017549475 0.00053956137 -0.00022427082 -389.79637 0 18200 -389.79637 -389.79637 3.7355735e-06 3.5430017e-06 4.3770379e-06 3.2866809e-06 -389.79637 0 18300 -389.79637 -389.79637 -5.3515765e-07 8.8056397e-07 -1.8915392e-06 -5.9449773e-07 -389.79637 0 18400 -389.79637 -389.79637 -4.6305623e-09 -9.4806662e-09 6.3283936e-10 -5.04386e-09 -389.79637 0 18417 -389.79637 -389.79637 2.9170862e-09 4.629482e-09 4.3287599e-11 4.078489e-09 -389.79637 0 Loop time of 0.568877 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.796304075 -389.79636857 -389.79636857 Force two-norm initial, final = 0.133405 1.30591e-11 Force max component initial, final = 0.11693 5.58058e-12 Final line search alpha, max atom move = 1 5.58058e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49119 | 0.49119 | 0.49119 | 0.0 | 86.34 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.90 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.12 Other | | 0.05449 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 18417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18417 -389.78822 -389.78822 46.490987 -3.0391527 45.700774 96.81134 -389.78822 0 18500 -389.78828 -389.78828 -2.9363255 -2.44404 -1.4204875 -4.944449 -389.78828 0 18600 -389.78829 -389.78829 0.10876871 0.29568548 0.52440853 -0.49378787 -389.78829 0 18700 -389.78829 -389.78829 0.007588794 0.0057486573 0.011007587 0.0060101376 -389.78829 0 18800 -389.78829 -389.78829 0.00016968298 0.00016656088 0.00017211647 0.00017037157 -389.78829 0 18869 -389.78829 -389.78829 -2.3243563e-07 1.1200408e-07 5.3703812e-07 -1.3463491e-06 -389.78829 0 Loop time of 0.31682 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.788221749 -389.788285917 -389.788285917 Force two-norm initial, final = 0.132392 1.87906e-09 Force max component initial, final = 0.1167 1.62295e-09 Final line search alpha, max atom move = 1 1.62295e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26745 | 0.26745 | 0.26745 | 0.0 | 84.42 Neigh | 0.008754 | 0.008754 | 0.008754 | 0.0 | 2.76 Comm | 0.0098073 | 0.0098073 | 0.0098073 | 0.0 | 3.10 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.13 Other | | 0.03033 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 18869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18869 -389.78037 -389.78037 47.219725 0.74272564 44.528135 96.388313 -389.78037 0 18900 -389.78043 -389.78043 3.2631376 7.7649183 3.487384 -1.4628897 -389.78043 0 19000 -389.78043 -389.78043 -0.3087964 0.47963124 0.39323578 -1.7992562 -389.78043 0 19100 -389.78043 -389.78043 -0.41842029 -0.7246932 0.17613241 -0.7067001 -389.78043 0 19200 -389.78043 -389.78043 0.021238862 -0.056155535 -0.0016789984 0.12155112 -389.78043 0 19300 -389.78043 -389.78043 -0.0020690152 -0.0038364459 -0.00029949424 -0.0020711056 -389.78043 0 19400 -389.78043 -389.78043 -6.7600831e-08 -6.5268931e-06 -3.1232303e-06 9.4473209e-06 -389.78043 0 19500 -389.78043 -389.78043 -2.1189982e-09 -8.8456669e-11 -2.6419527e-09 -3.6265853e-09 -389.78043 0 19521 -389.78043 -389.78043 6.137384e-09 1.1507052e-08 1.037614e-08 -3.4710401e-09 -389.78043 0 Loop time of 0.442029 on 1 procs for 652 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 = -389.780367638 -389.780431179 -389.780431179 Force two-norm initial, final = 0.131266 2.14262e-11 Force max component initial, final = 0.116196 1.38725e-11 Final line search alpha, max atom move = 1 1.38725e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37613 | 0.37613 | 0.37613 | 0.0 | 85.09 Neigh | 0.0096171 | 0.0096171 | 0.0096171 | 0.0 | 2.18 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 3.07 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04203 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19521 -389.77277 -389.77277 47.869251 4.5272477 43.328525 95.75198 -389.77277 0 19600 -389.77284 -389.77284 -0.11232483 -0.20292921 -0.10309905 -0.030946222 -389.77284 0 19700 -389.77284 -389.77284 -0.10897498 -0.15523744 -0.13653675 -0.035150744 -389.77284 0 19800 -389.77284 -389.77284 0.021345364 0.068645804 0.12597472 -0.13058443 -389.77284 0 19900 -389.77284 -389.77284 -0.013129482 -0.0034159025 0.016099336 -0.052071879 -389.77284 0 20000 -389.77284 -389.77284 -4.0151909e-05 -3.5527605e-05 -5.242356e-05 -3.2504562e-05 -389.77284 0 20100 -389.77284 -389.77284 3.4817649e-10 5.4680804e-09 -9.5615249e-09 5.1379739e-09 -389.77284 0 20162 -389.77284 -389.77284 4.8879279e-09 1.7367194e-10 9.2041033e-09 5.2860085e-09 -389.77284 0 Loop time of 0.444183 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.77277485 -389.772837478 -389.772837478 Force two-norm initial, final = 0.130049 1.4799e-11 Force max component initial, final = 0.115435 1.10967e-11 Final line search alpha, max atom move = 1 1.10967e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 85.54 Neigh | 0.0068157 | 0.0068157 | 0.0068157 | 0.0 | 1.53 Comm | 0.013551 | 0.013551 | 0.013551 | 0.0 | 3.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.12 Other | | 0.04323 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 20162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20162 -389.76547 -389.76547 48.416763 8.251422 42.097745 94.901122 -389.76547 0 20200 -389.76553 -389.76553 0.59611266 0.98679634 0.13726947 0.66427217 -389.76553 0 20300 -389.76554 -389.76554 -0.1737268 -0.17223324 -0.24280837 -0.10613878 -389.76554 0 20400 -389.76554 -389.76554 -0.012667106 -0.055998561 0.019244032 -0.0012467888 -389.76554 0 20500 -389.76554 -389.76554 -0.0052329698 -0.014322024 0.025434824 -0.026811709 -389.76554 0 20600 -389.76554 -389.76554 0.0011426699 0.00051367034 0.0018577932 0.0010565461 -389.76554 0 20679 -389.76554 -389.76554 1.1172509e-07 1.5357695e-06 -4.6165406e-06 3.4159464e-06 -389.76554 0 Loop time of 0.351151 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765474412 -389.765535843 -389.765535843 Force two-norm initial, final = 0.128736 8.72236e-09 Force max component initial, final = 0.114416 5.56614e-09 Final line search alpha, max atom move = 1 5.56614e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29543 | 0.29543 | 0.29543 | 0.0 | 84.13 Neigh | 0.010897 | 0.010897 | 0.010897 | 0.0 | 3.10 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 3.11 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.12 Other | | 0.03341 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 20679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20679 -389.75849 -389.75849 48.83796 11.841753 40.836873 93.835254 -389.75849 0 20700 -389.75855 -389.75855 -2.6334265 -6.9368347 4.7820733 -5.745518 -389.75855 0 20800 -389.75855 -389.75855 0.88466728 0.7820566 2.24149 -0.36954475 -389.75855 0 20900 -389.75855 -389.75855 0.099060657 0.068810789 0.1347635 0.093607682 -389.75855 0 21000 -389.75855 -389.75855 0.10262961 -0.069278396 0.10204837 0.27511884 -389.75855 0 21100 -389.75855 -389.75855 -0.00290367 0.035565681 0.0094378385 -0.053714529 -389.75855 0 21200 -389.75855 -389.75855 -0.0021074543 0.00088689084 -0.0052187527 -0.0019905011 -389.75855 0 21300 -389.75855 -389.75855 -3.5954069e-05 -6.8523129e-05 -8.7631417e-06 -3.0575936e-05 -389.75855 0 21400 -389.75855 -389.75855 8.0401774e-07 -8.862435e-07 -6.0720465e-07 3.9055014e-06 -389.75855 0 21472 -389.75855 -389.75855 -1.103235e-09 -9.3117859e-10 2.0612004e-08 -2.299053e-08 -389.75855 0 Loop time of 0.544226 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.758494981 -389.758554939 -389.758554939 Force two-norm initial, final = 0.127315 7.5238e-11 Force max component initial, final = 0.113137 2.772e-11 Final line search alpha, max atom move = 1 2.772e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46482 | 0.46482 | 0.46482 | 0.0 | 85.41 Neigh | 0.0096393 | 0.0096393 | 0.0096393 | 0.0 | 1.77 Comm | 0.016626 | 0.016626 | 0.016626 | 0.0 | 3.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.05231 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 21472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21472 -389.75186 -389.75186 49.100622 15.208884 39.543921 92.54906 -389.75186 0 21500 -389.75192 -389.75192 2.6268466 -4.0202777 9.9184387 1.9823788 -389.75192 0 21600 -389.75192 -389.75192 0.26808892 -0.16878976 -0.0018808176 0.97493734 -389.75192 0 21700 -389.75192 -389.75192 0.37569652 0.58245401 0.17062076 0.37401479 -389.75192 0 21800 -389.75192 -389.75192 0.035605057 0.18750657 -0.08331463 0.0026232369 -389.75192 0 21868 -389.75192 -389.75192 -0.0019348479 -0.0012956994 -0.0030278591 -0.0014809852 -389.75192 0 Loop time of 0.265153 on 1 procs for 396 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.751862533 -389.75192073 -389.75192073 Force two-norm initial, final = 0.125751 7.84364e-06 Force max component initial, final = 0.111593 3.6511e-06 Final line search alpha, max atom move = 1 3.6511e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22285 | 0.22285 | 0.22285 | 0.0 | 84.05 Neigh | 0.008846 | 0.008846 | 0.008846 | 0.0 | 3.34 Comm | 0.008275 | 0.008275 | 0.008275 | 0.0 | 3.12 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.13 Other | | 0.02475 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 21868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21868 -389.7456 -389.7456 49.141631 18.225734 38.190081 91.009078 -389.7456 0 21900 -389.74565 -389.74565 -6.6093949 -10.007794 -3.5029824 -6.3174086 -389.74565 0 22000 -389.74566 -389.74566 0.38984517 0.54178758 0.57502439 0.05272354 -389.74566 0 22100 -389.74566 -389.74566 0.17073703 -0.040360723 0.52874435 0.023827456 -389.74566 0 22200 -389.74566 -389.74566 -0.24128961 -0.41600873 0.18529113 -0.49315124 -389.74566 0 22300 -389.74566 -389.74566 -0.017164044 -0.060809559 0.00094733499 0.0083700916 -389.74566 0 22400 -389.74566 -389.74566 -0.00023912181 -0.00019336443 -0.00024552839 -0.00027847259 -389.74566 0 22443 -389.74566 -389.74566 0.00040204432 0.00041398489 0.00020082608 0.000591322 -389.74566 0 Loop time of 0.43862 on 1 procs for 575 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.745599902 -389.745656036 -389.745656036 Force two-norm initial, final = 0.123949 9.07265e-07 Force max component initial, final = 0.109742 7.13047e-07 Final line search alpha, max atom move = 1 7.13047e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36872 | 0.36872 | 0.36872 | 0.0 | 84.06 Neigh | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 1.70 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 2.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.04959 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 22443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22443 -389.73973 -389.73973 48.941758 20.801287 36.797044 89.226944 -389.73973 0 22500 -389.73978 -389.73978 -0.18326324 0.64235159 0.23827762 -1.4304189 -389.73978 0 22600 -389.73978 -389.73978 0.17311937 -1.1044298 0.89369342 0.73009452 -389.73978 0 22700 -389.73978 -389.73978 -0.15548408 0.76864301 -0.61074269 -0.62435255 -389.73978 0 22800 -389.73978 -389.73978 0.081581423 -0.22907073 0.07376134 0.40005366 -389.73978 0 22900 -389.73978 -389.73978 -0.00033209707 0.0014111398 -0.00073783152 -0.0016695995 -389.73978 0 23000 -389.73978 -389.73978 -4.211342e-05 -1.1153993e-05 -5.2123682e-05 -6.3062586e-05 -389.73978 0 23100 -389.73978 -389.73978 -3.0581925e-08 -1.1503015e-07 2.3116676e-06 -2.2883832e-06 -389.73978 0 23200 -389.73978 -389.73978 1.7498136e-08 2.1726533e-08 8.9654611e-09 2.1802414e-08 -389.73978 0 23296 -389.73978 -389.73978 1.0213968e-08 1.8703301e-08 4.3294792e-09 7.6091246e-09 -389.73978 0 Loop time of 0.613995 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 = -389.73972636 -389.739780107 -389.739780107 Force two-norm initial, final = 0.121877 2.56558e-11 Force max component initial, final = 0.107599 2.25554e-11 Final line search alpha, max atom move = 1 2.25554e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52656 | 0.52656 | 0.52656 | 0.0 | 85.76 Neigh | 0.0084391 | 0.0084391 | 0.0084391 | 0.0 | 1.37 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 2.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.0598 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 23296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23296 -389.73426 -389.73426 48.432619 22.795073 35.335463 87.167319 -389.73426 0 23300 -389.73427 -389.73427 -34.648036 -89.278707 -85.610842 70.945442 -389.73427 0 23400 -389.73431 -389.73431 0.3198784 0.21807523 2.6731621 -1.9316021 -389.73431 0 23500 -389.73431 -389.73431 0.041203984 0.052728398 0.037686578 0.033196978 -389.73431 0 23600 -389.73431 -389.73431 0.0014643611 0.002343503 -0.0010384437 0.0030880241 -389.73431 0 23700 -389.73431 -389.73431 0.00061477198 0.00037241294 0.00069509181 0.0007768112 -389.73431 0 23800 -389.73431 -389.73431 3.9539371e-09 -7.1973057e-09 7.6973897e-09 1.1361727e-08 -389.73431 0 23900 -389.73431 -389.73431 2.5093247e-09 -1.0143386e-09 7.2399458e-09 1.3023669e-09 -389.73431 0 23904 -389.73431 -389.73431 -9.591546e-11 2.0319682e-10 6.2547282e-10 -1.116416e-09 -389.73431 0 Loop time of 0.412151 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.734257101 -389.734308148 -389.734308148 Force two-norm initial, final = 0.119408 2.8295e-12 Force max component initial, final = 0.105122 1.34639e-12 Final line search alpha, max atom move = 1 1.34639e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35195 | 0.35195 | 0.35195 | 0.0 | 85.39 Neigh | 0.0080054 | 0.0080054 | 0.0080054 | 0.0 | 1.94 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 3.01 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.12 Other | | 0.03917 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 23904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23904 -389.7292 -389.7292 47.594585 24.141148 33.809996 84.832611 -389.7292 0 24000 -389.72925 -389.72925 0.37420571 0.59999422 0.097969069 0.42465385 -389.72925 0 24100 -389.72925 -389.72925 0.15748807 0.25359178 -0.080897948 0.29977039 -389.72925 0 24200 -389.72925 -389.72925 0.028540277 0.014174449 0.055984496 0.015461887 -389.72925 0 24300 -389.72925 -389.72925 -0.0045858199 -0.01448852 -0.0084114802 0.0091425407 -389.72925 0 24366 -389.72925 -389.72925 4.5609999e-05 6.0259532e-05 2.5096217e-05 5.1474248e-05 -389.72925 0 Loop time of 0.306975 on 1 procs for 462 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 = -389.729202782 -389.729250827 -389.729250827 Force two-norm initial, final = 0.116485 1.08256e-07 Force max component initial, final = 0.102312 7.26786e-08 Final line search alpha, max atom move = 1 7.26786e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26071 | 0.26071 | 0.26071 | 0.0 | 84.93 Neigh | 0.0069931 | 0.0069931 | 0.0069931 | 0.0 | 2.28 Comm | 0.0091913 | 0.0091913 | 0.0091913 | 0.0 | 2.99 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.12 Other | | 0.02964 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 24366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24366 -389.72457 -389.72457 46.508183 25.016009 32.236719 82.27182 -389.72457 0 24400 -389.72461 -389.72461 -3.5407559 -0.9845564 -6.9777837 -2.6599275 -389.72461 0 24500 -389.72461 -389.72461 -0.019809729 0.01703625 -0.043550253 -0.032915185 -389.72461 0 24600 -389.72461 -389.72461 -0.00025745888 0.0030014798 0.019255772 -0.023029628 -389.72461 0 24700 -389.72461 -389.72461 -0.0062787967 0.0086561366 0.004071101 -0.031563628 -389.72461 0 24800 -389.72461 -389.72461 -9.2041746e-05 -0.0080348312 0.0078639968 -0.00010529089 -389.72461 0 24900 -389.72461 -389.72461 -7.4278868e-08 -8.3263505e-07 4.4145014e-07 1.6834831e-07 -389.72461 0 25000 -389.72461 -389.72461 -6.3258017e-08 -3.9563074e-08 -8.3329743e-08 -6.6881234e-08 -389.72461 0 25068 -389.72461 -389.72461 1.1174371e-09 1.4136571e-09 1.3470455e-09 5.9160869e-10 -389.72461 0 Loop time of 0.445477 on 1 procs for 702 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 = -389.724568528 -389.724613353 -389.724613353 Force two-norm initial, final = 0.113188 3.69397e-12 Force max component initial, final = 0.099229 1.70509e-12 Final line search alpha, max atom move = 1 1.70509e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38317 | 0.38317 | 0.38317 | 0.0 | 86.01 Neigh | 0.0075057 | 0.0075057 | 0.0075057 | 0.0 | 1.68 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.01 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04075 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 25068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25068 -389.72035 -389.72035 45.16948 25.413808 30.607024 79.487607 -389.72035 0 25100 -389.72039 -389.72039 -0.8219659 -2.7569993 -0.07247718 0.36357872 -389.72039 0 25200 -389.72039 -389.72039 2.8821478e-05 -0.0090016074 0.00667712 0.0024109518 -389.72039 0 25300 -389.72039 -389.72039 -0.0033886091 -0.0034996918 -0.0029238184 -0.0037423171 -389.72039 0 25400 -389.72039 -389.72039 0.0003612412 0.00052672201 0.00047890578 7.809581e-05 -389.72039 0 25500 -389.72039 -389.72039 -2.5715276e-06 6.805781e-06 -9.7362391e-06 -4.7841249e-06 -389.72039 0 25600 -389.72039 -389.72039 1.1408793e-09 1.9454452e-09 2.5487085e-09 -1.0715158e-09 -389.72039 0 25611 -389.72039 -389.72039 2.0292632e-09 2.7287829e-09 1.9626106e-09 1.3963961e-09 -389.72039 0 Loop time of 0.355976 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.720352919 -389.720394349 -389.720394349 Force two-norm initial, final = 0.109495 5.75982e-12 Force max component initial, final = 0.0958762 3.29152e-12 Final line search alpha, max atom move = 1 3.29152e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3039 | 0.3039 | 0.3039 | 0.0 | 85.37 Neigh | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 2.23 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 3.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03284 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 25611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25611 -389.71655 -389.71655 43.560771 25.258948 28.932294 76.491071 -389.71655 0 25700 -389.71659 -389.71659 -1.4909553 -1.4659865 -1.1843239 -1.8225555 -389.71659 0 25800 -389.71659 -389.71659 -0.0038980833 0.006653879 -0.019960567 0.0016124381 -389.71659 0 25900 -389.71659 -389.71659 0.00015305507 0.00063667856 -0.00086861283 0.00069109946 -389.71659 0 26000 -389.71659 -389.71659 -7.434759e-06 -7.5220885e-06 -7.1529692e-06 -7.6292193e-06 -389.71659 0 26075 -389.71659 -389.71659 4.0097485e-07 5.1267631e-07 -1.8639178e-07 8.7664003e-07 -389.71659 0 Loop time of 0.299529 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 = -389.716547749 -389.716585648 -389.716585648 Force two-norm initial, final = 0.105376 1.29534e-09 Force max component initial, final = 0.0922668 1.05745e-09 Final line search alpha, max atom move = 1 1.05745e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25485 | 0.25485 | 0.25485 | 0.0 | 85.08 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 2.46 Comm | 0.0091069 | 0.0091069 | 0.0091069 | 0.0 | 3.04 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02779 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 26075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26075 -389.71314 -389.71314 41.666426 24.499988 27.212013 73.287279 -389.71314 0 26100 -389.71317 -389.71317 -0.22549019 -3.1289609 0.20891198 2.2435783 -389.71317 0 26200 -389.71317 -389.71317 0.21883747 0.38521124 0.30508745 -0.033786291 -389.71317 0 26300 -389.71317 -389.71317 0.039282065 -0.11832108 0.34086949 -0.10470221 -389.71317 0 26400 -389.71317 -389.71317 0.011348314 0.065278678 -0.05572451 0.024490773 -389.71317 0 26500 -389.71317 -389.71317 -1.2236615e-05 -0.0020607094 0.0024591777 -0.00043517815 -389.71317 0 26600 -389.71317 -389.71317 -8.1753836e-07 -2.5146928e-06 1.0102752e-06 -9.4819742e-07 -389.71317 0 26623 -389.71317 -389.71317 2.0411629e-07 4.0963837e-07 2.3143071e-07 -2.8720216e-08 -389.71317 0 Loop time of 0.373929 on 1 procs for 548 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 = -389.713138156 -389.71317243 -389.71317243 Force two-norm initial, final = 0.100804 5.93292e-10 Force max component initial, final = 0.0884068 4.94165e-10 Final line search alpha, max atom move = 1 4.94165e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32076 | 0.32076 | 0.32076 | 0.0 | 85.78 Neigh | 0.0057304 | 0.0057304 | 0.0057304 | 0.0 | 1.53 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.99 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03571 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 26623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26623 -389.7101 -389.7101 39.481198 23.122997 25.438744 69.881854 -389.7101 0 26700 -389.71013 -389.71013 -2.885595 -2.2930616 -0.8983924 -5.4653311 -389.71013 0 26800 -389.71013 -389.71013 0.073922368 0.10493861 0.012192316 0.10463618 -389.71013 0 26900 -389.71013 -389.71013 0.02003334 0.014658832 0.018156647 0.027284541 -389.71013 0 26985 -389.71013 -389.71013 3.6778166e-07 0.00013229454 -0.00014380967 1.2618469e-05 -389.71013 0 Loop time of 0.239037 on 1 procs for 362 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 = -389.710102959 -389.710133561 -389.710133561 Force two-norm initial, final = 0.0957717 3.5684e-07 Force max component initial, final = 0.0843029 1.73495e-07 Final line search alpha, max atom move = 1 1.73495e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20407 | 0.20407 | 0.20407 | 0.0 | 85.37 Neigh | 0.005089 | 0.005089 | 0.005089 | 0.0 | 2.13 Comm | 0.0071993 | 0.0071993 | 0.0071993 | 0.0 | 3.01 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.12 Other | | 0.02234 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 26985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26985 -389.70742 -389.70742 37.041967 21.186639 23.627034 66.312226 -389.70742 0 27000 -389.70744 -389.70744 -0.99065438 1.1571112 -0.65127142 -3.4778029 -389.70744 0 27100 -389.70744 -389.70744 -0.42108421 -0.74507948 -0.68929436 0.17112119 -389.70744 0 27200 -389.70744 -389.70744 0.041044052 0.020865673 0.033332832 0.06893365 -389.70744 0 27300 -389.70744 -389.70744 0.0042142175 0.0018044217 0.0070640098 0.0037742209 -389.70744 0 27400 -389.70744 -389.70744 0.00046012589 0.00046990381 0.0003838671 0.00052660676 -389.70744 0 27500 -389.70744 -389.70744 1.5593212e-08 -1.6969754e-08 3.7632011e-08 2.6117379e-08 -389.70744 0 27507 -389.70744 -389.70744 -3.0586967e-08 -5.0169291e-08 -3.3090783e-08 -8.5008261e-09 -389.70744 0 Loop time of 0.349507 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.707415257 -389.707442227 -389.707442227 Force two-norm initial, final = 0.0903509 1.24615e-10 Force max component initial, final = 0.0800004 6.05271e-11 Final line search alpha, max atom move = 1 6.05271e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30125 | 0.30125 | 0.30125 | 0.0 | 86.19 Neigh | 0.0045252 | 0.0045252 | 0.0045252 | 0.0 | 1.29 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.03284 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 27507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27507 -389.70504 -389.70504 34.419639 18.811962 21.808846 62.638109 -389.70504 0 27600 -389.70507 -389.70507 -0.98061635 -1.8477704 0.082982282 -1.177061 -389.70507 0 27700 -389.70507 -389.70507 -0.078194263 -0.23267487 -0.013206653 0.011298734 -389.70507 0 27800 -389.70507 -389.70507 -0.0001515006 -0.0002156009 0.00019555464 -0.00043445553 -389.70507 0 27810 -389.70507 -389.70507 -6.5298219e-05 -6.2188606e-05 -3.9512007e-05 -9.4194042e-05 -389.70507 0 Loop time of 0.207307 on 1 procs for 303 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 = -389.705043405 -389.705066863 -389.705066863 Force two-norm initial, final = 0.0846778 2.85598e-07 Force max component initial, final = 0.0755712 1.13644e-07 Final line search alpha, max atom move = 1 1.13644e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17441 | 0.17441 | 0.17441 | 0.0 | 84.13 Neigh | 0.0066979 | 0.0066979 | 0.0066979 | 0.0 | 3.23 Comm | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 3.06 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.12 Other | | 0.01956 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 27810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27810 -389.70295 -389.70295 31.65361 16.112189 19.970028 58.878613 -389.70295 0 27900 -389.70297 -389.70297 -0.35607397 -0.82207363 -0.19702103 -0.049127257 -389.70297 0 28000 -389.70297 -389.70297 -0.60608341 -1.0426757 -0.30458988 -0.47098467 -389.70297 0 28100 -389.70297 -389.70297 -0.2069709 -0.37317176 0.058179414 -0.30592036 -389.70297 0 28200 -389.70297 -389.70297 0.22296458 0.2889025 0.040704831 0.33928643 -389.70297 0 28300 -389.70297 -389.70297 0.025720256 0.051366056 -0.046993936 0.072788648 -389.70297 0 28328 -389.70297 -389.70297 0.0049293788 0.0077088002 -0.0010049846 0.0080843209 -389.70297 0 Loop time of 0.343838 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.702952122 -389.702972245 -389.702972245 Force two-norm initial, final = 0.0788315 2.18609e-05 Force max component initial, final = 0.0710383 9.75398e-06 Final line search alpha, max atom move = 1 9.75398e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29464 | 0.29464 | 0.29464 | 0.0 | 85.69 Neigh | 0.0056944 | 0.0056944 | 0.0056944 | 0.0 | 1.66 Comm | 0.010594 | 0.010594 | 0.010594 | 0.0 | 3.08 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.12 Other | | 0.03239 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 28328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28328 -389.7011 -389.7011 28.851527 13.289437 18.145538 55.119606 -389.7011 0 28400 -389.70112 -389.70112 0.3979248 0.24353253 0.38729381 0.56294807 -389.70112 0 28500 -389.70112 -389.70112 0.0207385 0.014321374 0.021647136 0.026246991 -389.70112 0 28600 -389.70112 -389.70112 0.0044713751 0.0011137371 0.0033209655 0.0089794226 -389.70112 0 28700 -389.70112 -389.70112 0.0016852388 0.0013804985 0.001734798 0.0019404198 -389.70112 0 28800 -389.70112 -389.70112 -2.9699505e-07 -1.7426373e-06 6.5549033e-07 1.9616184e-07 -389.70112 0 28900 -389.70112 -389.70112 6.7079067e-09 4.7892147e-09 2.1372414e-09 1.3197264e-08 -389.70112 0 28916 -389.70112 -389.70112 7.4778855e-12 -4.2341988e-09 -1.7403572e-08 2.1660204e-08 -389.70112 0 Loop time of 0.398286 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.70110375 -389.701120809 -389.701120809 Force two-norm initial, final = 0.0730115 3.60716e-11 Force max component initial, final = 0.0665055 2.61346e-11 Final line search alpha, max atom move = 1 2.61346e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34262 | 0.34262 | 0.34262 | 0.0 | 86.02 Neigh | 0.0051529 | 0.0051529 | 0.0051529 | 0.0 | 1.29 Comm | 0.011901 | 0.011901 | 0.011901 | 0.0 | 2.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.038 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 28916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28916 -389.69946 -389.69946 26.084629 10.502128 16.360239 51.391518 -389.69946 0 29000 -389.69947 -389.69947 0.15788001 -0.39457519 1.8461427 -0.97792755 -389.69947 0 29100 -389.69947 -389.69947 -0.10876869 -0.23156879 -0.061424421 -0.033312853 -389.69947 0 29200 -389.69947 -389.69947 -0.00088597725 0.0034493865 -0.0078069699 0.0016996517 -389.69947 0 29300 -389.69947 -389.69947 0.0010342376 -0.00178874 0.0010357675 0.0038556852 -389.69947 0 29400 -389.69947 -389.69947 -1.7434304e-06 -4.0045265e-06 7.7150433e-07 -1.997269e-06 -389.69947 0 29500 -389.69947 -389.69947 1.4386235e-08 4.8742259e-08 -9.0330092e-09 3.4494551e-09 -389.69947 0 29567 -389.69947 -389.69947 -6.186678e-09 -1.2218763e-09 -7.3218013e-09 -1.0016356e-08 -389.69947 0 Loop time of 0.419744 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 = -389.699459823 -389.699474087 -389.699474087 Force two-norm initial, final = 0.067323 1.52856e-11 Force max component initial, final = 0.0620094 1.20859e-11 Final line search alpha, max atom move = 1 1.20859e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36135 | 0.36135 | 0.36135 | 0.0 | 86.09 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 1.53 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 2.98 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.12 Other | | 0.03883 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 29567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29567 -389.69798 -389.69798 23.434786 7.933757 14.613143 47.757458 -389.69798 0 29600 -389.69799 -389.69799 -0.12603242 -0.44434821 -0.33798574 0.40423669 -389.69799 0 29700 -389.69799 -389.69799 -0.06750594 -0.083454267 0.014486716 -0.13355027 -389.69799 0 29800 -389.69799 -389.69799 -0.00027223097 -0.00048181281 -0.00030843835 -2.6441739e-05 -389.69799 0 29888 -389.69799 -389.69799 2.969056e-05 -9.4803465e-05 0.00033324886 -0.00014937372 -389.69799 0 Loop time of 0.236501 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.697982347 -389.697994148 -389.697994148 Force two-norm initial, final = 0.0618935 4.56818e-07 Force max component initial, final = 0.0576263 4.02125e-07 Final line search alpha, max atom move = 1 4.02125e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19936 | 0.19936 | 0.19936 | 0.0 | 84.30 Neigh | 0.0070865 | 0.0070865 | 0.0070865 | 0.0 | 3.00 Comm | 0.007189 | 0.007189 | 0.007189 | 0.0 | 3.04 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.04 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.13 Other | | 0.02246 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 29888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29888 -389.69664 -389.69664 20.969253 5.7267481 12.923625 44.257387 -389.69664 0 29900 -389.69664 -389.69664 1.1910412 2.2877097 0.43218626 0.85322777 -389.69664 0 30000 -389.69664 -389.69664 0.97901779 1.7871192 1.5000642 -0.35013007 -389.69664 0 30100 -389.69664 -389.69664 0.087665731 -0.057681658 0.072578678 0.24810017 -389.69664 0 30200 -389.69665 -389.69665 -0.18176201 -0.16772935 0.015653352 -0.39321004 -389.69665 0 30300 -389.69665 -389.69665 -0.0010796159 0.005619996 0.0026390335 -0.011497877 -389.69665 0 30400 -389.69665 -389.69665 -7.8430971e-06 -7.8942518e-06 -5.8176047e-06 -9.8174348e-06 -389.69665 0 30500 -389.69665 -389.69665 -5.732059e-09 -1.4189297e-09 -6.6595893e-09 -9.117658e-09 -389.69665 0 30600 -389.69665 -389.69665 2.6834648e-09 1.2222675e-08 -2.1359429e-08 1.7187149e-08 -389.69665 0 30633 -389.69665 -389.69665 1.9762334e-09 -1.8309463e-09 1.6003851e-09 6.1592615e-09 -389.69665 0 Loop time of 0.52213 on 1 procs for 745 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 = -389.696635346 -389.696645011 -389.696645011 Force two-norm initial, final = 0.0567934 1.39329e-11 Force max component initial, final = 0.0534044 7.43226e-12 Final line search alpha, max atom move = 1 7.43226e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45067 | 0.45067 | 0.45067 | 0.0 | 86.31 Neigh | 0.0046899 | 0.0046899 | 0.0046899 | 0.0 | 0.90 Comm | 0.015488 | 0.015488 | 0.015488 | 0.0 | 2.97 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.0505 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30633 -389.69539 -389.69539 18.735805 3.9811252 11.305354 40.920936 -389.69539 0 30700 -389.69539 -389.69539 -1.1874662 -1.2223581 -1.1517508 -1.1882898 -389.69539 0 30800 -389.69539 -389.69539 -0.31501008 -0.21339846 -0.64316091 -0.088470882 -389.69539 0 30900 -389.69539 -389.69539 -0.37219083 -0.49689657 -0.67507462 0.055398685 -389.69539 0 31000 -389.69539 -389.69539 -1.3518571 -2.0369334 -2.1433921 0.12475413 -389.69539 0 31100 -389.69539 -389.69539 -0.01074219 -0.024524599 0.052019387 -0.059721358 -389.69539 0 31200 -389.69539 -389.69539 -0.0022062232 -0.0017119834 0.011335381 -0.016242067 -389.69539 0 31300 -389.69539 -389.69539 -0.00015217941 0.00014487287 0.00038795132 -0.00098936243 -389.69539 0 31400 -389.69539 -389.69539 -8.0621999e-08 8.607941e-06 -9.3944862e-06 5.4467926e-07 -389.69539 0 31482 -389.69539 -389.69539 -1.1088907e-07 -9.9747088e-08 -1.2995704e-07 -1.0296309e-07 -389.69539 0 Loop time of 0.583463 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 = -389.695386117 -389.69539396 -389.69539396 Force two-norm initial, final = 0.0520523 2.35611e-10 Force max component initial, final = 0.0493796 1.56824e-10 Final line search alpha, max atom move = 1 1.56824e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5042 | 0.5042 | 0.5042 | 0.0 | 86.42 Neigh | 0.0045183 | 0.0045183 | 0.0045183 | 0.0 | 0.77 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.13 Other | | 0.05641 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 31482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31482 -389.69421 -389.69421 16.749074 2.7365415 9.7548109 37.755871 -389.69421 0 31500 -389.69421 -389.69421 -14.371946 -13.068793 -10.708039 -19.339006 -389.69421 0 31600 -389.69421 -389.69421 0.097471721 -0.18125982 0.24054289 0.23313209 -389.69421 0 31700 -389.69421 -389.69421 0.057186374 -0.16988307 0.010496549 0.33094565 -389.69421 0 31800 -389.69421 -389.69421 0.01103874 0.036469661 0.058950002 -0.062303443 -389.69421 0 31900 -389.69421 -389.69421 -0.00080311858 -0.0083771296 0.0084015187 -0.0024337448 -389.69421 0 32000 -389.69421 -389.69421 -2.5066929e-07 -2.6791138e-07 -1.5398577e-06 1.0557612e-06 -389.69421 0 32100 -389.69421 -389.69421 7.1674949e-09 -3.0030391e-08 3.2208714e-08 1.9324162e-08 -389.69421 0 32128 -389.69421 -389.69421 7.7604055e-09 -2.0187512e-08 6.613018e-08 -2.2661452e-08 -389.69421 0 Loop time of 0.422009 on 1 procs for 646 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.694206381 -389.69421269 -389.69421269 Force two-norm initial, final = 0.0476506 8.86628e-11 Force max component initial, final = 0.0455613 7.98033e-11 Final line search alpha, max atom move = 1 7.98033e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36637 | 0.36637 | 0.36637 | 0.0 | 86.82 Neigh | 0.0025451 | 0.0025451 | 0.0025451 | 0.0 | 0.60 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 2.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.12 Other | | 0.03991 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 32128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32128 -389.69307 -389.69307 14.997595 1.9730373 8.2658016 34.753947 -389.69307 0 32200 -389.69308 -389.69308 -0.005132599 -0.33199296 0.10963058 0.20696458 -389.69308 0 32300 -389.69308 -389.69308 0.07716783 -0.0022407557 -0.10023494 0.33397919 -389.69308 0 32400 -389.69308 -389.69308 0.092773664 0.14154177 0.015778767 0.12100046 -389.69308 0 32425 -389.69308 -389.69308 -0.032218379 -0.042980236 -0.038346332 -0.015328568 -389.69308 0 Loop time of 0.204674 on 1 procs for 297 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693073208 -389.693078236 -389.693078236 Force two-norm initial, final = 0.043546 8.1313e-05 Force max component initial, final = 0.0419397 5.18677e-05 Final line search alpha, max atom move = 1 5.18677e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17498 | 0.17498 | 0.17498 | 0.0 | 85.49 Neigh | 0.0036993 | 0.0036993 | 0.0036993 | 0.0 | 1.81 Comm | 0.0061696 | 0.0061696 | 0.0061696 | 0.0 | 3.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.15 Other | | 0.01947 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 32425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32425 -389.69197 -389.69197 13.41566 1.5752223 6.7925852 31.879173 -389.69197 0 32500 -389.69197 -389.69197 0.3933631 1.2151777 -1.5184567 1.4833683 -389.69197 0 32600 -389.69197 -389.69197 0.023293004 0.58283168 0.15711549 -0.67006816 -389.69197 0 32700 -389.69197 -389.69197 0.0040633332 -0.038449822 0.26591368 -0.21527386 -389.69197 0 32800 -389.69197 -389.69197 0.00060753804 -0.015892429 -0.026308462 0.044023505 -389.69197 0 32900 -389.69197 -389.69197 -3.188999e-06 0.00031108086 -0.0004595834 0.00013893554 -389.69197 0 32993 -389.69197 -389.69197 -4.9236464e-07 -5.7899543e-07 -5.3964611e-07 -3.5845239e-07 -389.69197 0 Loop time of 0.370312 on 1 procs for 568 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 = -389.691969771 -389.69197371 -389.69197371 Force two-norm initial, final = 0.0396598 1.47611e-09 Force max component initial, final = 0.0384712 6.98732e-10 Final line search alpha, max atom move = 1 6.98732e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32355 | 0.32355 | 0.32355 | 0.0 | 87.37 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.53 Comm | 0.010528 | 0.010528 | 0.010528 | 0.0 | 2.84 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.12 Other | | 0.03373 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 32993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32993 -389.69089 -389.69089 12.047145 1.5576243 5.4382318 29.145578 -389.69089 0 33000 -389.69089 -389.69089 -0.67157564 -0.37614966 1.7819787 -3.420556 -389.69089 0 33100 -389.69089 -389.69089 0.061637056 0.13016173 -0.00045452563 0.055203967 -389.69089 0 33200 -389.69089 -389.69089 0.0095148747 0.013908101 0.020432034 -0.0057955113 -389.69089 0 33300 -389.69089 -389.69089 0.019577962 0.02739178 -0.00053296193 0.031875067 -389.69089 0 33400 -389.69089 -389.69089 0.00024395011 0.00027611508 0.00025843847 0.00019729676 -389.69089 0 33500 -389.69089 -389.69089 3.0308213e-08 2.3838185e-08 2.32776e-08 4.3808853e-08 -389.69089 0 33600 -389.69089 -389.69089 -3.8189349e-09 9.4192659e-09 -1.8780232e-08 -2.0958384e-09 -389.69089 0 33700 -389.69089 -389.69089 2.125612e-09 1.5660356e-09 2.612309e-09 2.1984914e-09 -389.69089 0 33717 -389.69089 -389.69089 8.3259951e-10 6.4859532e-10 2.0795091e-10 1.6412523e-09 -389.69089 0 Loop time of 0.482618 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 = -389.6908857 -389.690888793 -389.690888793 Force two-norm initial, final = 0.0360346 2.55607e-12 Force max component initial, final = 0.0351729 1.98066e-12 Final line search alpha, max atom move = 1 1.98066e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42212 | 0.42212 | 0.42212 | 0.0 | 87.46 Neigh | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.20 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.12 Other | | 0.04504 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33717 -389.68982 -389.68982 10.725825 1.6411568 4.0709421 26.465377 -389.68982 0 33800 -389.68982 -389.68982 0.3889197 0.67794746 0.029116385 0.45969525 -389.68982 0 33900 -389.68982 -389.68982 0.00044940279 -0.00032823853 0.00080256998 0.00087387692 -389.68982 0 34000 -389.68982 -389.68982 0.00037376033 -0.00011594715 0.00088911273 0.00034811542 -389.68982 0 34015 -389.68982 -389.68982 -6.7013497e-06 2.53103e-05 1.1702738e-05 -5.7117087e-05 -389.68982 0 Loop time of 0.210266 on 1 procs for 298 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 = -389.689817613 -389.689819996 -389.689819996 Force two-norm initial, final = 0.0325263 8.55434e-08 Force max component initial, final = 0.0319389 6.89298e-08 Final line search alpha, max atom move = 1 6.89298e-08 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18303 | 0.18303 | 0.18303 | 0.0 | 87.05 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.32 Comm | 0.006079 | 0.006079 | 0.006079 | 0.0 | 2.89 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.13 Other | | 0.02015 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34015 -389.68877 -389.68877 9.4077076 1.7063682 2.7109878 23.805767 -389.68877 0 34100 -389.68877 -389.68877 0.1902045 0.26444059 0.24829246 0.057880449 -389.68877 0 34200 -389.68877 -389.68877 0.025708325 0.043720056 0.00034392728 0.033060992 -389.68877 0 34300 -389.68877 -389.68877 -0.00022472132 -0.0010225061 0.00050793604 -0.0001595939 -389.68877 0 34400 -389.68877 -389.68877 7.6449502e-06 5.9605341e-06 6.0747394e-06 1.0899577e-05 -389.68877 0 34462 -389.68877 -389.68877 1.3142357e-08 8.7555838e-09 1.2910017e-08 1.7761471e-08 -389.68877 0 Loop time of 0.311371 on 1 procs for 447 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 = -389.688768886 -389.688770705 -389.688770705 Force two-norm initial, final = 0.029111 4.24838e-11 Force max component initial, final = 0.0287296 2.14351e-11 Final line search alpha, max atom move = 1 2.14351e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27171 | 0.27171 | 0.27171 | 0.0 | 87.26 Neigh | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.21 Comm | 0.0089602 | 0.0089602 | 0.0089602 | 0.0 | 2.88 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.02956 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34462 -389.68775 -389.68775 8.0225295 1.6001298 1.341976 21.125483 -389.68775 0 34500 -389.68775 -389.68775 0.48563867 -0.22173838 0.84766059 0.8309938 -389.68775 0 34600 -389.68775 -389.68775 0.026297699 0.066837949 0.027260914 -0.015205765 -389.68775 0 34700 -389.68775 -389.68775 0.0064805267 0.0032779122 0.016044742 0.00011892591 -389.68775 0 34703 -389.68775 -389.68775 -0.00050058962 -0.00014968267 -0.00066322112 -0.00068886507 -389.68775 0 Loop time of 0.177644 on 1 procs for 241 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 = -389.687749596 -389.687750993 -389.687750993 Force two-norm initial, final = 0.0257492 2.45707e-06 Force max component initial, final = 0.0254952 8.31353e-07 Final line search alpha, max atom move = 1 8.31353e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15423 | 0.15423 | 0.15423 | 0.0 | 86.82 Neigh | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.38 Comm | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 2.95 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.12 Other | | 0.01722 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34703 -389.68678 -389.68678 6.5050156 1.1875254 -0.052400562 18.379922 -389.68678 0 34800 -389.68678 -389.68678 0.02092236 0.01956455 0.023754579 0.019447952 -389.68678 0 34900 -389.68678 -389.68678 0.0025803374 0.0046357382 0.0013295001 0.0017757739 -389.68678 0 35000 -389.68678 -389.68678 2.5896486e-05 1.7102153e-05 2.8171121e-05 3.2416185e-05 -389.68678 0 35100 -389.68678 -389.68678 -4.2012469e-08 -5.2185251e-09 -5.121389e-08 -6.9604991e-08 -389.68678 0 35125 -389.68678 -389.68678 -1.415227e-06 -1.0950485e-06 -2.0156535e-06 -1.1349791e-06 -389.68678 0 Loop time of 0.305859 on 1 procs for 422 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 = -389.686776117 -389.686777233 -389.686777233 Force two-norm initial, final = 0.0224198 3.09466e-09 Force max component initial, final = 0.022182 2.43264e-09 Final line search alpha, max atom move = 1 2.43264e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26637 | 0.26637 | 0.26637 | 0.0 | 87.09 Neigh | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.20 Comm | 0.008832 | 0.008832 | 0.008832 | 0.0 | 2.89 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.15 Other | | 0.02951 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35125 -389.68587 -389.68587 4.8226113 0.38514926 -1.4796443 15.562329 -389.68587 0 35200 -389.68587 -389.68587 0.13287043 0.085265026 0.20153163 0.11181463 -389.68587 0 35300 -389.68587 -389.68587 -0.00055153643 0.0035201687 -0.0058418772 0.00066709931 -389.68587 0 35400 -389.68587 -389.68587 -0.00040949308 -0.00069248372 0.0030007746 -0.0035367701 -389.68587 0 35500 -389.68587 -389.68587 7.6768983e-05 0.00010129043 5.494744e-05 7.406908e-05 -389.68587 0 35600 -389.68587 -389.68587 4.2763126e-08 6.3815183e-08 -1.9497618e-07 2.5945037e-07 -389.68587 0 35632 -389.68587 -389.68587 -1.2273973e-08 -1.5839014e-08 -3.2629142e-09 -1.7719991e-08 -389.68587 0 Loop time of 0.368544 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 = -389.685870519 -389.685871512 -389.685871512 Force two-norm initial, final = 0.0192133 3.86223e-11 Force max component initial, final = 0.0187817 2.13856e-11 Final line search alpha, max atom move = 1 2.13856e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32097 | 0.32097 | 0.32097 | 0.0 | 87.09 Neigh | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.25 Comm | 0.010567 | 0.010567 | 0.010567 | 0.0 | 2.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.13 Other | | 0.03551 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35632 -389.68506 -389.68506 3.0148682 -0.79597547 -2.9373607 12.777941 -389.68506 0 35700 -389.68506 -389.68506 0.23202639 0.17951018 0.40077617 0.11579282 -389.68506 0 35800 -389.68506 -389.68506 0.00036792915 -0.0031621798 -0.0023777835 0.0066437508 -389.68506 0 35900 -389.68506 -389.68506 -8.3275506e-05 -9.6298086e-05 -7.6324798e-05 -7.7203634e-05 -389.68506 0 35980 -389.68506 -389.68506 2.0375543e-06 2.2062443e-06 1.7244924e-06 2.1819262e-06 -389.68506 0 Loop time of 0.251519 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 = -389.685059627 -389.685060681 -389.685060681 Force two-norm initial, final = 0.0164785 4.3342e-09 Force max component initial, final = 0.0154214 2.66268e-09 Final line search alpha, max atom move = 1 2.66268e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21931 | 0.21931 | 0.21931 | 0.0 | 87.19 Neigh | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.25 Comm | 0.0072024 | 0.0072024 | 0.0072024 | 0.0 | 2.86 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.12 Other | | 0.02403 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35980 -389.68437 -389.68437 1.1131054 -2.3243569 -4.4207843 10.084457 -389.68437 0 36000 -389.68438 -389.68438 -0.25126531 -0.55407588 -0.24724055 0.047520502 -389.68438 0 36100 -389.68438 -389.68438 -0.026560486 -0.021428189 -0.10943073 0.051177461 -389.68438 0 36195 -389.68438 -389.68438 -0.0022255664 -0.0019069698 0.00093340222 -0.0057031317 -389.68438 0 Loop time of 0.15221 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.684373797 -389.68437511 -389.68437511 Force two-norm initial, final = 0.014659 8.12989e-06 Force max component initial, final = 0.0121707 6.88296e-06 Final line search alpha, max atom move = 1 6.88296e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13266 | 0.13266 | 0.13266 | 0.0 | 87.15 Neigh | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.42 Comm | 0.0043645 | 0.0043645 | 0.0043645 | 0.0 | 2.87 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.12 Other | | 0.01433 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36195 -389.68385 -389.68385 -0.86183188 -4.1463705 -5.9267988 7.4876737 -389.68385 0 36200 -389.68385 -389.68385 -0.42822224 0.21143046 -1.077615 -0.41848218 -389.68385 0 36300 -389.68385 -389.68385 -0.19728491 -0.49163362 -0.055165387 -0.045055711 -389.68385 0 36400 -389.68385 -389.68385 -0.010929062 -0.0026655087 -0.021985363 -0.0081363147 -389.68385 0 36500 -389.68385 -389.68385 0.019920904 0.0017072597 0.038609665 0.019445787 -389.68385 0 36600 -389.68385 -389.68385 0.00056588505 0.00023073625 0.00032801928 0.0011388996 -389.68385 0 36627 -389.68385 -389.68385 -8.8481246e-07 -5.2206233e-06 2.5672067e-06 -1.0207022e-09 -389.68385 0 Loop time of 0.331791 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683845766 -389.683847539 -389.683847539 Force two-norm initial, final = 0.0141965 7.22775e-08 Force max component initial, final = 0.00903674 1.55608e-08 Final line search alpha, max atom move = 1 1.55608e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28781 | 0.28781 | 0.28781 | 0.0 | 86.74 Neigh | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.27 Comm | 0.0096648 | 0.0096648 | 0.0096648 | 0.0 | 2.91 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.13 Other | | 0.03292 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36627 -389.68351 -389.68351 -2.8595766 -6.1566666 -7.44963 5.0275666 -389.68351 0 36700 -389.68351 -389.68351 -0.14026026 -0.067745994 -0.16422769 -0.18880709 -389.68351 0 36800 -389.68351 -389.68351 -0.00099052783 -0.0068658228 0.0072641174 -0.0033698781 -389.68351 0 36900 -389.68351 -389.68351 0.0044494944 0.012177625 -0.016013954 0.017184812 -389.68351 0 37000 -389.68351 -389.68351 0.00010127315 5.29224e-05 6.865658e-05 0.00018224048 -389.68351 0 37100 -389.68351 -389.68351 1.7034346e-08 3.326708e-08 2.5701636e-08 -7.8656769e-09 -389.68351 0 37200 -389.68351 -389.68351 4.417244e-08 -4.3359812e-08 1.0799048e-07 6.788665e-08 -389.68351 0 37202 -389.68351 -389.68351 6.0398703e-08 5.7488993e-08 1.2504855e-08 1.1120226e-07 -389.68351 0 Loop time of 0.401963 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683509439 -389.683511876 -389.683511876 Force two-norm initial, final = 0.0152586 1.60907e-10 Force max component initial, final = 0.00899081 1.34207e-10 Final line search alpha, max atom move = 1 1.34207e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35063 | 0.35063 | 0.35063 | 0.0 | 87.23 Neigh | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.16 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 2.89 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.13 Other | | 0.03844 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 37202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37202 -389.6834 -389.6834 -4.8287926 -8.2322766 -8.9748738 2.7207726 -389.6834 0 37300 -389.6834 -389.6834 0.00010294484 0.0016748134 0.00083027436 -0.0021962532 -389.6834 0 37400 -389.6834 -389.6834 7.5521183e-06 6.9588513e-06 7.5712292e-06 8.1262742e-06 -389.6834 0 37500 -389.6834 -389.6834 1.5128279e-07 1.9278178e-07 2.869416e-07 -2.5875006e-08 -389.6834 0 37600 -389.6834 -389.6834 1.29212e-08 3.5598028e-08 -5.9723641e-09 9.1379366e-09 -389.6834 0 37633 -389.6834 -389.6834 -8.0063784e-09 -1.1321937e-08 -5.1337927e-09 -7.5634052e-09 -389.6834 0 Loop time of 0.302711 on 1 procs for 431 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 = -389.683398628 -389.68340192 -389.68340192 Force two-norm initial, final = 0.0174912 2.75036e-11 Force max component initial, final = 0.0108316 1.36642e-11 Final line search alpha, max atom move = 1 1.36642e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26479 | 0.26479 | 0.26479 | 0.0 | 87.47 Neigh | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.21 Comm | 0.008606 | 0.008606 | 0.008606 | 0.0 | 2.84 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.12 Other | | 0.02823 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 37633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37633 -389.68355 -389.68355 -6.6990199 -10.22501 -10.487598 0.61554851 -389.68355 0 37700 -389.68355 -389.68355 -0.012928445 -0.0049049475 -0.024975865 -0.0089045225 -389.68355 0 37726 -389.68355 -389.68355 -0.00040310038 -0.0005348627 -0.00092074561 0.00024630716 -389.68355 0 Loop time of 0.065099 on 1 procs for 93 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683545751 -389.683550065 -389.683550065 Force two-norm initial, final = 0.0203434 5.56899e-06 Force max component initial, final = 0.0126571 1.52194e-06 Final line search alpha, max atom move = 1 1.52194e-06 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056022 | 0.056022 | 0.056022 | 0.0 | 86.06 Neigh | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 1.96 Comm | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 2.86 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.12 Other | | 0.005845 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37726 -389.68398 -389.68398 -8.4036791 -11.992876 -11.971851 -1.2463098 -389.68398 0 37800 -389.68399 -389.68399 0.016106347 -0.02595492 0.03762039 0.03665357 -389.68399 0 37880 -389.68399 -389.68399 -0.0002924265 -0.00048156947 -0.0079136151 0.0075179051 -389.68399 0 Loop time of 0.108168 on 1 procs for 154 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683980582 -389.683986053 -389.683986053 Force two-norm initial, final = 0.0233464 1.34525e-05 Force max component initial, final = 0.0144737 9.55051e-06 Final line search alpha, max atom move = 1 9.55051e-06 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094186 | 0.094186 | 0.094186 | 0.0 | 87.07 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.65 Comm | 0.0031085 | 0.0031085 | 0.0031085 | 0.0 | 2.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.12 Other | | 0.01002 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 37880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37880 -389.68473 -389.68473 -9.8858078 -13.413161 -13.421213 -2.8230491 -389.68473 0 37900 -389.68474 -389.68474 -1.2114645 -0.94078273 -1.3927288 -1.3008818 -389.68474 0 38000 -389.68474 -389.68474 -0.0060334779 0.010161438 -0.034489099 0.0062272267 -389.68474 0 38100 -389.68474 -389.68474 -0.00035895427 -0.0025945019 -9.6957081e-05 0.0016145962 -389.68474 0 38160 -389.68474 -389.68474 -0.00098590323 0.0033474267 -0.0033565436 -0.0029485928 -389.68474 0 Loop time of 0.191266 on 1 procs for 280 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 = -389.684729103 -389.684735817 -389.684735817 Force two-norm initial, final = 0.026186 6.83572e-06 Force max component initial, final = 0.0161973 4.05078e-06 Final line search alpha, max atom move = 1 4.05078e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16619 | 0.16619 | 0.16619 | 0.0 | 86.89 Neigh | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.85 Comm | 0.0054572 | 0.0054572 | 0.0054572 | 0.0 | 2.85 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.12 Other | | 0.01771 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 38160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38160 -389.68581 -389.68581 -11.106455 -14.395097 -14.808691 -4.1155772 -389.68581 0 38200 -389.68582 -389.68582 0.39624146 0.03306198 -0.46637862 1.622041 -389.68582 0 38300 -389.68582 -389.68582 -0.0089172779 0.0016950902 -0.022588681 -0.0058582432 -389.68582 0 38400 -389.68582 -389.68582 -0.015365913 -0.033392642 -0.0014114873 -0.01129361 -389.68582 0 38440 -389.68582 -389.68582 -0.00010576276 8.854643e-05 -5.9682715e-05 -0.000346152 -389.68582 0 Loop time of 0.188486 on 1 procs for 280 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.685812494 -389.685820495 -389.685820495 Force two-norm initial, final = 0.0286616 9.27999e-07 Force max component initial, final = 0.0178715 4.1774e-07 Final line search alpha, max atom move = 1 4.1774e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16451 | 0.16451 | 0.16451 | 0.0 | 87.28 Neigh | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.68 Comm | 0.0053294 | 0.0053294 | 0.0053294 | 0.0 | 2.83 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.12 Other | | 0.0171 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 38440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38440 -389.68725 -389.68725 -12.041731 -14.905153 -16.140501 -5.0795398 -389.68725 0 38500 -389.68726 -389.68726 0.054810281 -0.032858434 0.14665303 0.050636244 -389.68726 0 38600 -389.68726 -389.68726 -0.0054139513 -0.0060382257 -0.0068202704 -0.0033833577 -389.68726 0 38700 -389.68726 -389.68726 0.00039760278 -0.00035599744 -0.00022396675 0.0017727725 -389.68726 0 38800 -389.68726 -389.68726 -9.4682618e-06 -9.7348217e-06 -9.6657802e-06 -9.0041835e-06 -389.68726 0 38900 -389.68726 -389.68726 -3.5902781e-07 -5.5814493e-07 -1.1003594e-07 -4.0890257e-07 -389.68726 0 39000 -389.68726 -389.68726 -7.738446e-10 4.6585161e-09 -9.3663289e-09 2.386279e-09 -389.68726 0 39023 -389.68726 -389.68726 -3.3900684e-09 -2.6235669e-09 6.2500152e-10 -8.1716398e-09 -389.68726 0 Loop time of 0.402485 on 1 procs for 583 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 = -389.687246356 -389.687255638 -389.687255638 Force two-norm initial, final = 0.0306956 1.10544e-11 Force max component initial, final = 0.0194785 9.86146e-12 Final line search alpha, max atom move = 1 9.86146e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35109 | 0.35109 | 0.35109 | 0.0 | 87.23 Neigh | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.44 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 2.83 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.0376 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 39023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39023 -389.68904 -389.68904 -12.684216 -14.923816 -17.410115 -5.7187177 -389.68904 0 39100 -389.68905 -389.68905 0.079704702 0.27365212 -0.30381194 0.26927393 -389.68905 0 39200 -389.68905 -389.68905 0.0061695878 0.0090581435 -0.0021683746 0.011618994 -389.68905 0 39300 -389.68905 -389.68905 0.0032069954 0.0022934888 -0.0017090197 0.0090365169 -389.68905 0 39400 -389.68905 -389.68905 -1.5486917e-06 -1.9760314e-05 1.8264282e-05 -3.1500423e-06 -389.68905 0 39500 -389.68905 -389.68905 3.6113297e-07 4.734363e-07 3.7387576e-07 2.3608686e-07 -389.68905 0 39559 -389.68905 -389.68905 -9.0874186e-09 -1.0931313e-08 -4.6112126e-09 -1.171973e-08 -389.68905 0 Loop time of 0.371136 on 1 procs for 536 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.689040137 -389.689050655 -389.689050655 Force two-norm initial, final = 0.0322589 3.51404e-11 Force max component initial, final = 0.0210103 1.4143e-11 Final line search alpha, max atom move = 1 1.4143e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32449 | 0.32449 | 0.32449 | 0.0 | 87.43 Neigh | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.17 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 2.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03475 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 39559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39559 -389.6912 -389.6912 -13.046602 -14.493673 -18.608612 -6.0375221 -389.6912 0 39600 -389.69121 -389.69121 0.10918081 -0.57464712 -0.2136196 1.1158091 -389.69121 0 39700 -389.69121 -389.69121 -0.57134423 -0.46928327 -0.25536038 -0.98938904 -389.69121 0 39800 -389.69121 -389.69121 0.20527656 0.25237264 0.27205921 0.09139784 -389.69121 0 39900 -389.69121 -389.69121 -0.017294686 -0.083884908 -0.066554774 0.098555624 -389.69121 0 40000 -389.69121 -389.69121 -0.00016428212 -0.003855069 0.0055196386 -0.002157416 -389.69121 0 40100 -389.69121 -389.69121 7.4492705e-05 0.00011992545 -6.8762044e-05 0.00017231471 -389.69121 0 40200 -389.69121 -389.69121 -1.3818791e-06 -1.4282301e-06 -1.1982681e-06 -1.519139e-06 -389.69121 0 40300 -389.69121 -389.69121 8.2213757e-09 -1.2106515e-08 1.0013443e-08 2.6757199e-08 -389.69121 0 40383 -389.69121 -389.69121 7.6412864e-09 6.8685937e-09 7.6707255e-09 8.38454e-09 -389.69121 0 Loop time of 0.571541 on 1 procs for 824 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 = -389.691196797 -389.691208472 -389.691208472 Force two-norm initial, final = 0.0333926 1.77214e-11 Force max component initial, final = 0.0224562 1.0118e-11 Final line search alpha, max atom move = 1 1.0118e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50063 | 0.50063 | 0.50063 | 0.0 | 87.59 Neigh | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.12 Other | | 0.05328 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 40383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40383 -389.69371 -389.69371 -13.139974 -13.637654 -19.73611 -6.0461571 -389.69371 0 40400 -389.69373 -389.69373 -0.21101836 -0.42493002 -0.90838643 0.70026138 -389.69373 0 40500 -389.69373 -389.69373 0.04567408 -0.57076808 -0.0044222072 0.71221253 -389.69373 0 40600 -389.69373 -389.69373 -0.32388636 -0.24277893 -0.33809238 -0.39078778 -389.69373 0 40700 -389.69373 -389.69373 0.12792654 0.25040419 0.1123254 0.021050035 -389.69373 0 40800 -389.69373 -389.69373 -0.001913109 0.0047936897 -0.0041129626 -0.0064200539 -389.69373 0 40900 -389.69373 -389.69373 -0.0001146081 -0.00011913043 -0.00015908833 -6.5605529e-05 -389.69373 0 40912 -389.69373 -389.69373 -8.5451006e-05 -0.00023091076 0.0004601549 -0.00048559717 -389.69373 0 Loop time of 0.384969 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693712748 -389.693725476 -389.693725476 Force two-norm initial, final = 0.0341491 8.66139e-07 Force max component initial, final = 0.0238164 5.85982e-07 Final line search alpha, max atom move = 1 5.85982e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3341 | 0.3341 | 0.3341 | 0.0 | 86.79 Neigh | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.35 Comm | 0.011291 | 0.011291 | 0.011291 | 0.0 | 2.93 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.12 Other | | 0.03763 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 40912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40912 -389.69658 -389.69658 -12.871829 -12.12644 -20.778332 -5.7107142 -389.69658 0 41000 -389.69659 -389.69659 0.023133279 0.025125657 0.079887763 -0.035613584 -389.69659 0 41100 -389.69659 -389.69659 -0.058596862 -0.074665493 -0.04646772 -0.054657372 -389.69659 0 41200 -389.69659 -389.69659 0.00080001652 -0.0020021774 0.0015782456 0.0028239813 -389.69659 0 41300 -389.69659 -389.69659 -1.4199737e-05 0.00034921461 0.00070284119 -0.001094655 -389.69659 0 41400 -389.69659 -389.69659 7.9715445e-08 1.2616947e-07 1.1637532e-07 -3.3984492e-09 -389.69659 0 41455 -389.69659 -389.69659 -4.0630618e-08 -5.0304083e-08 -3.8331582e-08 -3.3256188e-08 -389.69659 0 Loop time of 0.373832 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 = -389.6965787 -389.696592321 -389.696592321 Force two-norm initial, final = 0.0344345 8.74232e-11 Force max component initial, final = 0.0250736 6.07024e-11 Final line search alpha, max atom move = 1 6.07024e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32639 | 0.32639 | 0.32639 | 0.0 | 87.31 Neigh | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.18 Comm | 0.010776 | 0.010776 | 0.010776 | 0.0 | 2.88 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.03544 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 41455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41455 -389.69978 -389.69978 -12.241113 -9.9450385 -21.734223 -5.0440786 -389.69978 0 41500 -389.6998 -389.6998 0.6400984 0.8822239 1.8022673 -0.76419603 -389.6998 0 41600 -389.6998 -389.6998 0.046455454 0.073307966 0.0096481084 0.056410289 -389.6998 0 41700 -389.6998 -389.6998 0.0024247993 -0.0054546117 0.0079076159 0.0048213937 -389.6998 0 41800 -389.6998 -389.6998 2.6799621e-05 -0.00038865048 -0.0012044141 0.0016734634 -389.6998 0 41900 -389.6998 -389.6998 -2.3279988e-05 -2.2480787e-05 -2.6119046e-05 -2.124013e-05 -389.6998 0 42000 -389.6998 -389.6998 3.3580397e-09 1.203874e-09 8.6110794e-09 2.5916579e-10 -389.6998 0 Loop time of 0.366488 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.699780844 -389.699795176 -389.699795176 Force two-norm initial, final = 0.0343781 1.73072e-11 Force max component initial, final = 0.0262266 1.03908e-11 Final line search alpha, max atom move = 1 1.03908e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31998 | 0.31998 | 0.31998 | 0.0 | 87.31 Neigh | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.17 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 2.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.03469 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 42000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42000 -389.7033 -389.7033 -11.299791 -7.2063322 -22.606402 -4.0866387 -389.7033 0 42100 -389.70332 -389.70332 -0.39447305 -0.27399453 -0.62256838 -0.28685623 -389.70332 0 42200 -389.70332 -389.70332 0.013687124 0.012376048 0.091506157 -0.062820831 -389.70332 0 42245 -389.70332 -389.70332 -0.012937385 -0.016456805 -0.012046546 -0.010308804 -389.70332 0 Loop time of 0.157595 on 1 procs for 245 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 = -389.703301431 -389.703316302 -389.703316302 Force two-norm initial, final = 0.0342257 3.18248e-05 Force max component initial, final = 0.0272786 1.98578e-05 Final line search alpha, max atom move = 1 1.98578e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13826 | 0.13826 | 0.13826 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004529 | 0.004529 | 0.004529 | 0.0 | 2.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.12 Other | | 0.01458 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42245 -389.70712 -389.70712 -10.116346 -4.0453861 -23.411418 -2.8922347 -389.70712 0 42300 -389.70713 -389.70713 0.46332209 1.521704 -0.88569665 0.7539589 -389.70713 0 42400 -389.70713 -389.70713 -0.009079122 0.0028558678 -0.023846573 -0.006246661 -389.70713 0 42500 -389.70713 -389.70713 0.003296574 0.0035216313 0.0037524999 0.0026155907 -389.70713 0 42600 -389.70713 -389.70713 0.0038012717 0.0041944138 0.0035499527 0.0036594487 -389.70713 0 42700 -389.70713 -389.70713 -1.8618118e-08 -2.1302756e-08 7.4608573e-09 -4.2012454e-08 -389.70713 0 42775 -389.70713 -389.70713 1.8654889e-09 8.7479768e-11 -6.5460267e-09 1.2055014e-08 -389.70713 0 Loop time of 0.36823 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 = -389.70711931 -389.707134558 -389.707134558 Force two-norm initial, final = 0.0342424 1.9497e-11 Force max component initial, final = 0.0282495 1.4546e-11 Final line search alpha, max atom move = 1 1.4546e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32124 | 0.32124 | 0.32124 | 0.0 | 87.24 Neigh | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.18 Comm | 0.010753 | 0.010753 | 0.010753 | 0.0 | 2.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.12 Other | | 0.03502 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42775 -389.71121 -389.71121 -8.7163217 -0.53629471 -24.127504 -1.485166 -389.71121 0 42800 -389.71123 -389.71123 0.11510475 0.011827734 0.12268188 0.21080463 -389.71123 0 42900 -389.71123 -389.71123 -0.042575738 -0.081070995 -0.039525177 -0.0071310426 -389.71123 0 43000 -389.71123 -389.71123 -2.8005327e-05 -0.00017324361 0.00016271541 -7.3487783e-05 -389.71123 0 43100 -389.71123 -389.71123 -4.1373147e-07 -4.0773672e-06 -1.5857061e-06 4.4218789e-06 -389.71123 0 43200 -389.71123 -389.71123 -1.1526113e-08 -2.0336472e-08 2.3118476e-08 -3.7360342e-08 -389.71123 0 43229 -389.71123 -389.71123 9.0119888e-09 9.5450697e-09 9.4122847e-09 8.0786121e-09 -389.71123 0 Loop time of 0.303682 on 1 procs for 454 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 = -389.711210463 -389.711225954 -389.711225954 Force two-norm initial, final = 0.0346126 2.19307e-11 Force max component initial, final = 0.0291131 1.15173e-11 Final line search alpha, max atom move = 1 1.15173e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26619 | 0.26619 | 0.26619 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087256 | 0.0087256 | 0.0087256 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.02828 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43229 -389.71555 -389.71555 -7.1994406 3.1562354 -24.80235 0.047793002 -389.71555 0 43300 -389.71556 -389.71556 -0.41311372 -1.5326243 -0.15093478 0.44421789 -389.71556 0 43400 -389.71556 -389.71556 -0.1575831 -0.33652013 -0.21499808 0.078768921 -389.71556 0 43500 -389.71556 -389.71556 -0.036540033 -0.075248529 -0.027701026 -0.006670544 -389.71556 0 43600 -389.71556 -389.71556 0.012375064 0.013929163 0.011362126 0.011833903 -389.71556 0 43700 -389.71556 -389.71556 1.2936174e-05 2.0523058e-05 -7.6551159e-06 2.5940581e-05 -389.71556 0 43800 -389.71556 -389.71556 -1.0129325e-08 -1.3700183e-08 -1.1150234e-08 -5.5375586e-09 -389.71556 0 43900 -389.71556 -389.71556 1.310498e-08 2.054449e-08 1.0068169e-08 8.7022811e-09 -389.71556 0 43908 -389.71556 -389.71556 1.0268931e-09 9.5625932e-10 2.7608749e-09 -6.3645478e-10 -389.71556 0 Loop time of 0.489128 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.715548583 -389.715564197 -389.715564197 Force two-norm initial, final = 0.0355292 6.60663e-12 Force max component initial, final = 0.029927 3.33132e-12 Final line search alpha, max atom move = 1 3.33132e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42621 | 0.42621 | 0.42621 | 0.0 | 87.14 Neigh | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.14 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.04715 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 43908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43908 -389.72011 -389.72011 -5.6110446 6.9426645 -25.435234 1.6594358 -389.72011 0 44000 -389.72012 -389.72012 -0.00049092275 0.094418043 -0.14421588 0.048325064 -389.72012 0 44100 -389.72012 -389.72012 -0.0048342402 0.025581588 -0.018274613 -0.021809696 -389.72012 0 44200 -389.72012 -389.72012 -0.0063993419 -0.0089433078 0.03447771 -0.044732428 -389.72012 0 44256 -389.72012 -389.72012 -0.031958153 -0.017111975 -0.027529351 -0.051233132 -389.72012 0 Loop time of 0.233584 on 1 procs for 348 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 = -389.720105557 -389.720121197 -389.720121197 Force two-norm initial, final = 0.0370267 7.57581e-05 Force max component initial, final = 0.0306902 6.18174e-05 Final line search alpha, max atom move = 1 6.18174e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20455 | 0.20455 | 0.20455 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067163 | 0.0067163 | 0.0067163 | 0.0 | 2.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.12 Other | | 0.02198 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44256 -389.72485 -389.72485 -4.0265273 10.720585 -26.058096 3.2579289 -389.72485 0 44300 -389.72487 -389.72487 0.034067431 0.3975971 -0.46281579 0.16742098 -389.72487 0 44400 -389.72487 -389.72487 0.00033524919 -0.0037322703 0.00093774449 0.0038002734 -389.72487 0 44500 -389.72487 -389.72487 1.08114e-05 -8.1135033e-05 5.671239e-05 5.6856842e-05 -389.72487 0 44600 -389.72487 -389.72487 -1.5813575e-07 -3.692404e-07 -1.6584269e-08 -8.8582576e-08 -389.72487 0 44647 -389.72487 -389.72487 4.648088e-08 7.5262895e-08 2.3809486e-08 4.037026e-08 -389.72487 0 Loop time of 0.298197 on 1 procs for 391 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 = -389.724851942 -389.724867525 -389.724867525 Force two-norm initial, final = 0.03907 1.0796e-10 Force max component initial, final = 0.0314414 9.08102e-11 Final line search alpha, max atom move = 1 9.08102e-11 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25881 | 0.25881 | 0.25881 | 0.0 | 86.79 Neigh | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.23 Comm | 0.0088072 | 0.0088072 | 0.0088072 | 0.0 | 2.95 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.14 Other | | 0.0294 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 44647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44647 -389.72976 -389.72976 -2.3935962 14.467073 -26.595116 4.9472547 -389.72976 0 44700 -389.72977 -389.72977 -0.2361681 0.06986791 -0.4884743 -0.2898979 -389.72977 0 44796 -389.72977 -389.72977 -0.013505079 0.015773434 -0.033349436 -0.022939234 -389.72977 0 Loop time of 0.115643 on 1 procs for 149 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.729757362 -389.729772816 -389.729772816 Force two-norm initial, final = 0.0415088 6.52872e-05 Force max component initial, final = 0.0320891 4.02391e-05 Final line search alpha, max atom move = 1 4.02391e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099272 | 0.099272 | 0.099272 | 0.0 | 85.84 Neigh | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 1.20 Comm | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 2.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.13 Other | | 0.01143 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44796 -389.73479 -389.73479 -0.85591952 18.08596 -27.167892 6.5141727 -389.73479 0 44800 -389.7348 -389.7348 11.925647 14.899523 15.602006 5.2754133 -389.7348 0 44900 -389.73481 -389.73481 -0.0047381265 -0.0010726518 0.0043128822 -0.01745461 -389.73481 0 45000 -389.73481 -389.73481 -1.7713192e-05 0.0013116122 0.00097365743 -0.0023384092 -389.73481 0 45098 -389.73481 -389.73481 -0.00015182859 -0.00022179423 -0.00015368489 -8.000666e-05 -389.73481 0 Loop time of 0.205913 on 1 procs for 302 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 = -389.734790839 -389.734806103 -389.734806103 Force two-norm initial, final = 0.0442842 3.90628e-07 Force max component initial, final = 0.03278 2.67606e-07 Final line search alpha, max atom move = 1 2.67606e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17462 | 0.17462 | 0.17462 | 0.0 | 84.80 Neigh | 0.0061808 | 0.0061808 | 0.0061808 | 0.0 | 3.00 Comm | 0.0061822 | 0.0061822 | 0.0061822 | 0.0 | 3.00 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.02 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.13 Other | | 0.01862 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 45098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45098 -389.73992 -389.73992 0.6246206 21.497247 -27.656571 8.0331858 -389.73992 0 45100 -389.73993 -389.73993 33.346974 -3.8051082 17.534193 86.311836 -389.73993 0 45200 -389.73994 -389.73994 -0.020442364 -0.003167229 -0.0070171724 -0.051142692 -389.73994 0 45300 -389.73994 -389.73994 0.0015239314 0.0025911192 0.0014266932 0.00055398173 -389.73994 0 45400 -389.73994 -389.73994 0.0017236442 -0.0018999806 0.0021841795 0.0048867339 -389.73994 0 45454 -389.73994 -389.73994 -0.00010639021 -0.00011040763 -0.00011033411 -9.8428901e-05 -389.73994 0 Loop time of 0.266172 on 1 procs for 356 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.73992108 -389.739936093 -389.739936093 Force two-norm initial, final = 0.0471419 2.62261e-07 Force max component initial, final = 0.0333694 1.33212e-07 Final line search alpha, max atom move = 1 1.33212e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23021 | 0.23021 | 0.23021 | 0.0 | 86.49 Neigh | 0.0017917 | 0.0017917 | 0.0017917 | 0.0 | 0.67 Comm | 0.0077214 | 0.0077214 | 0.0077214 | 0.0 | 2.90 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.13 Other | | 0.02602 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45454 -389.74512 -389.74512 1.9820425 24.706703 -28.16421 9.4036346 -389.74512 0 45500 -389.74513 -389.74513 -1.4990731 -0.53890069 -1.6790462 -2.2792724 -389.74513 0 45600 -389.74513 -389.74513 0.0077987978 -0.059911155 0.05018776 0.033119789 -389.74513 0 45700 -389.74513 -389.74513 0.0044051624 -0.0059731481 0.023679599 -0.0044909631 -389.74513 0 45715 -389.74513 -389.74513 -0.003133726 -0.024492989 0.0093472223 0.0057445891 -389.74513 0 Loop time of 0.18007 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.745116681 -389.745131387 -389.745131387 Force two-norm initial, final = 0.0500588 3.59534e-05 Force max component initial, final = 0.0339818 2.95518e-05 Final line search alpha, max atom move = 1 2.95518e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15702 | 0.15702 | 0.15702 | 0.0 | 87.20 Neigh | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.36 Comm | 0.0052471 | 0.0052471 | 0.0052471 | 0.0 | 2.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.11 Other | | 0.0169 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 45715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45715 -389.75035 -389.75035 3.2042068 27.646568 -28.653476 10.619529 -389.75035 0 45800 -389.75036 -389.75036 0.0072042043 -0.013106698 0.056991623 -0.022272312 -389.75036 0 45900 -389.75036 -389.75036 0.00045418961 0.00017656327 0.00058618469 0.00059982088 -389.75036 0 46000 -389.75036 -389.75036 1.0773649e-06 1.7944482e-06 -2.1300183e-06 3.5676649e-06 -389.75036 0 46100 -389.75036 -389.75036 -1.5818637e-07 1.0383381e-07 -4.1370482e-07 -1.646881e-07 -389.75036 0 46110 -389.75036 -389.75036 -2.0465192e-08 -6.6388494e-08 -4.0689827e-08 4.5682746e-08 -389.75036 0 Loop time of 0.287081 on 1 procs for 395 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 = -389.750346305 -389.750360649 -389.750360649 Force two-norm initial, final = 0.0528741 1.16371e-10 Force max component initial, final = 0.0345721 8.01003e-11 Final line search alpha, max atom move = 1 8.01003e-11 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 86.86 Neigh | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.45 Comm | 0.008348 | 0.008348 | 0.008348 | 0.0 | 2.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02766 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46110 -389.75558 -389.75558 4.2868666 30.373138 -29.154971 11.642433 -389.75558 0 46200 -389.75559 -389.75559 0.039238002 0.24713299 0.029681357 -0.15910035 -389.75559 0 46300 -389.75559 -389.75559 0.0038833147 -0.0093127159 0.046350205 -0.025387545 -389.75559 0 46400 -389.75559 -389.75559 0.0024765327 -0.0022938707 0.0023843515 0.0073391173 -389.75559 0 46500 -389.75559 -389.75559 -1.3718561e-06 -2.804666e-05 -2.2930183e-05 4.6861274e-05 -389.75559 0 46559 -389.75559 -389.75559 8.3497423e-07 6.6562691e-07 7.1566322e-07 1.1236325e-06 -389.75559 0 Loop time of 0.331628 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.75557879 -389.755592716 -389.755592716 Force two-norm initial, final = 0.0555817 2.43188e-09 Force max component initial, final = 0.036647 1.35573e-09 Final line search alpha, max atom move = 1 1.35573e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28912 | 0.28912 | 0.28912 | 0.0 | 87.18 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.29 Comm | 0.0093935 | 0.0093935 | 0.0093935 | 0.0 | 2.83 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.0317 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 46559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46559 -389.76078 -389.76078 5.2074404 32.799155 -29.643407 12.466573 -389.76078 0 46600 -389.7608 -389.7608 -0.58272203 0.13196658 -0.66389393 -1.2162387 -389.7608 0 46700 -389.7608 -389.7608 0.00021668085 -0.0014023039 0.0048144312 -0.0027620847 -389.7608 0 46800 -389.7608 -389.7608 3.1224842e-05 -1.3843316e-05 -8.827787e-05 0.00019579571 -389.7608 0 46900 -389.7608 -389.7608 -6.4745287e-07 -6.4238549e-07 -7.6258806e-07 -5.3738505e-07 -389.7608 0 47000 -389.7608 -389.7608 -1.7113346e-07 -1.4824812e-07 -2.1131153e-07 -1.5384074e-07 -389.7608 0 47050 -389.7608 -389.7608 1.9723166e-09 8.3716683e-11 4.1316601e-10 5.4200672e-09 -389.7608 0 Loop time of 0.374445 on 1 procs for 491 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 = -389.760783239 -389.760796685 -389.760796685 Force two-norm initial, final = 0.0580478 8.40537e-12 Force max component initial, final = 0.0395742 6.53963e-12 Final line search alpha, max atom move = 1 6.53963e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32579 | 0.32579 | 0.32579 | 0.0 | 87.01 Neigh | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.18 Comm | 0.010856 | 0.010856 | 0.010856 | 0.0 | 2.90 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.12 Other | | 0.03656 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 47050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47050 -389.76593 -389.76593 5.961484 34.942354 -30.128383 13.070481 -389.76593 0 47100 -389.76594 -389.76594 -0.15398797 -0.27352539 -0.0056852791 -0.18275323 -389.76594 0 47200 -389.76594 -389.76594 -0.010739397 -0.0182072 0.0020185763 -0.016029568 -389.76594 0 47300 -389.76594 -389.76594 -0.00046739041 -0.00077761353 0.00011383508 -0.00073839279 -389.76594 0 47400 -389.76594 -389.76594 -5.9293623e-05 -0.00017678978 3.7083831e-05 -3.8174926e-05 -389.76594 0 47500 -389.76594 -389.76594 1.2063235e-08 2.9781277e-08 1.8487556e-08 -1.2079128e-08 -389.76594 0 47562 -389.76594 -389.76594 4.181464e-09 1.2238574e-08 2.0237112e-08 -1.9931294e-08 -389.76594 0 Loop time of 0.393479 on 1 procs for 512 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.765929046 -389.765941953 -389.765941953 Force two-norm initial, final = 0.0602528 3.84276e-11 Force max component initial, final = 0.0421602 2.4418e-11 Final line search alpha, max atom move = 1 2.4418e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34272 | 0.34272 | 0.34272 | 0.0 | 87.10 Neigh | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.17 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 2.88 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.0382 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 47562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47562 -389.77099 -389.77099 6.5443079 36.802593 -30.612297 13.442627 -389.77099 0 47600 -389.771 -389.771 -0.16306603 -0.15321617 -0.23906249 -0.096919437 -389.771 0 47700 -389.771 -389.771 -0.041538585 -0.0049471308 -0.018754928 -0.1009137 -389.771 0 47800 -389.771 -389.771 -0.011644929 -0.044414189 0.013462824 -0.0039834222 -389.771 0 47900 -389.771 -389.771 -0.00033039021 -0.00036714333 -0.0012505789 0.00062655158 -389.771 0 48000 -389.771 -389.771 -1.3691476e-06 -1.3935876e-06 -1.5078933e-06 -1.2059619e-06 -389.771 0 48100 -389.771 -389.771 3.127116e-08 4.8412472e-08 2.0189565e-08 2.5211444e-08 -389.771 0 48165 -389.771 -389.771 4.2303815e-10 -2.0124459e-10 1.6694327e-10 1.3034158e-09 -389.771 0 Loop time of 0.455137 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.77098594 -389.770998245 -389.770998245 Force two-norm initial, final = 0.0621711 2.70152e-12 Force max component initial, final = 0.0444048 1.57266e-12 Final line search alpha, max atom move = 1 1.57266e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39602 | 0.39602 | 0.39602 | 0.0 | 87.01 Neigh | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.21 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.12 Other | | 0.04432 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 48165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48165 -389.77592 -389.77592 6.9558633 38.381802 -31.094369 13.580157 -389.77592 0 48200 -389.77594 -389.77594 0.46764648 0.3301802 0.25029344 0.8224658 -389.77594 0 48300 -389.77594 -389.77594 0.22643867 0.22605061 0.097609524 0.35565589 -389.77594 0 48400 -389.77594 -389.77594 0.0036833814 -0.0016096886 -0.013480579 0.026140412 -389.77594 0 48500 -389.77594 -389.77594 0.0080718821 -0.0075531476 -0.0010382097 0.032807003 -389.77594 0 48600 -389.77594 -389.77594 0.0011246836 0.0015661202 0.0017223733 8.5557252e-05 -389.77594 0 48700 -389.77594 -389.77594 8.8252855e-06 1.1322556e-05 1.0539655e-05 4.6136453e-06 -389.77594 0 48789 -389.77594 -389.77594 -8.74323e-09 -1.3295933e-08 -4.1769317e-09 -8.7568251e-09 -389.77594 0 Loop time of 0.440089 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.775923961 -389.775935602 -389.775935602 Force two-norm initial, final = 0.0637878 2.22395e-11 Force max component initial, final = 0.0463104 1.60422e-11 Final line search alpha, max atom move = 1 1.60422e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3846 | 0.3846 | 0.3846 | 0.0 | 87.39 Neigh | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Comm | 0.012467 | 0.012467 | 0.012467 | 0.0 | 2.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.13 Other | | 0.04172 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 48789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48789 -389.78071 -389.78071 7.1967105 39.685805 -31.574742 13.479069 -389.78071 0 48800 -389.78072 -389.78072 0.084525904 -0.0087124434 -0.29880331 0.56109346 -389.78072 0 48900 -389.78072 -389.78072 0.25152341 0.18815824 0.25341926 0.31299274 -389.78072 0 49000 -389.78072 -389.78072 0.11583831 0.12929266 0.065451418 0.15277084 -389.78072 0 49100 -389.78072 -389.78072 0.0643024 0.1356673 0.025687328 0.031552573 -389.78072 0 49200 -389.78072 -389.78072 0.0025776459 0.0010662874 0.0041773258 0.0024893245 -389.78072 0 49230 -389.78072 -389.78072 0.00016461002 0.0014679517 0.00016056038 -0.001134682 -389.78072 0 Loop time of 0.341414 on 1 procs for 441 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 = -389.780713458 -389.780724377 -389.780724377 Force two-norm initial, final = 0.0650988 2.34466e-06 Force max component initial, final = 0.047884 1.77116e-06 Final line search alpha, max atom move = 1 1.77116e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29636 | 0.29636 | 0.29636 | 0.0 | 86.80 Neigh | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.26 Comm | 0.0098767 | 0.0098767 | 0.0098767 | 0.0 | 2.89 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.03376 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 49230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49230 -389.78533 -389.78533 7.2731306 40.725011 -32.053021 13.147401 -389.78533 0 49300 -389.78534 -389.78534 0.0044311383 -0.14477786 0.10984108 0.048230195 -389.78534 0 49400 -389.78534 -389.78534 0.053110407 -0.0042292909 0.11426584 0.049294672 -389.78534 0 49500 -389.78534 -389.78534 0.0059770516 -7.4148252e-06 0.0040117744 0.013926795 -389.78534 0 49600 -389.78534 -389.78534 -6.1721637e-05 -8.7547219e-05 -7.5122784e-05 -2.2494908e-05 -389.78534 0 49700 -389.78534 -389.78534 -1.8030279e-07 1.1047265e-06 1.0028463e-06 -2.6484812e-06 -389.78534 0 49703 -389.78534 -389.78534 4.7979178e-07 2.0555891e-07 8.1061085e-07 4.2320558e-07 -389.78534 0 Loop time of 0.311378 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 = -389.785325052 -389.785335193 -389.785335193 Force two-norm initial, final = 0.0661124 6.92665e-09 Force max component initial, final = 0.0491382 2.11309e-09 Final line search alpha, max atom move = 1 2.11309e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27283 | 0.27283 | 0.27283 | 0.0 | 87.62 Neigh | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.20 Comm | 0.0088775 | 0.0088775 | 0.0088775 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.12 Other | | 0.02857 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 49703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49703 -389.78973 -389.78973 7.1916778 41.505239 -32.527236 12.597031 -389.78973 0 49800 -389.78974 -389.78974 0.033216415 -0.031411189 0.17187282 -0.040812389 -389.78974 0 49900 -389.78974 -389.78974 -0.0013254075 -0.0033075934 -0.0041764811 0.0035078519 -389.78974 0 50000 -389.78974 -389.78974 -0.00027137895 0.0014635659 -0.001571686 -0.00070601683 -389.78974 0 50100 -389.78974 -389.78974 4.9443654e-05 5.5230558e-05 9.3986609e-05 -8.8620521e-07 -389.78974 0 50200 -389.78974 -389.78974 9.8790787e-10 -6.4392794e-10 -1.3788507e-09 4.9865022e-09 -389.78974 0 50259 -389.78974 -389.78974 1.7012512e-09 3.0609321e-10 5.8693757e-10 4.210723e-09 -389.78974 0 Loop time of 0.422734 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.789729602 -389.789738916 -389.789738916 Force two-norm initial, final = 0.0668379 5.55823e-12 Force max component initial, final = 0.0500798 5.08063e-12 Final line search alpha, max atom move = 1 5.08063e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36676 | 0.36676 | 0.36676 | 0.0 | 86.76 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.38 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 2.88 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.04155 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50259 -389.7939 -389.7939 6.963864 42.042648 -32.994921 11.843865 -389.7939 0 50300 -389.79391 -389.79391 0.0227306 0.22065817 -0.033745523 -0.11872084 -389.79391 0 50400 -389.79391 -389.79391 -0.0038288191 -0.0056477841 0.0070527308 -0.012891404 -389.79391 0 50449 -389.79391 -389.79391 2.5870207e-05 -0.0013385347 0.0010223472 0.00039379816 -389.79391 0 Loop time of 0.129101 on 1 procs for 190 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 = -389.793898165 -389.793906614 -389.793906614 Force two-norm initial, final = 0.0672977 2.09094e-06 Force max component initial, final = 0.0507286 1.61504e-06 Final line search alpha, max atom move = 1 1.61504e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11259 | 0.11259 | 0.11259 | 0.0 | 87.21 Neigh | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.50 Comm | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 2.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.16 Other | | 0.01196 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 50449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50449 -389.7978 -389.7978 6.6006568 42.347388 -33.454215 10.908797 -389.7978 0 50500 -389.79781 -389.79781 -0.0026897676 0.085252614 -0.15696009 0.06363817 -389.79781 0 50600 -389.79781 -389.79781 0.00081779901 0.00039609699 0.0015345251 0.0005227749 -389.79781 0 50700 -389.79781 -389.79781 5.2101645e-06 -5.5896124e-05 4.5982544e-05 2.5544074e-05 -389.79781 0 50800 -389.79781 -389.79781 1.4421802e-08 1.589475e-08 1.3649785e-08 1.372087e-08 -389.79781 0 50847 -389.79781 -389.79781 -1.4195869e-08 -2.5924138e-08 1.2937488e-08 -2.9600955e-08 -389.79781 0 Loop time of 0.283578 on 1 procs for 398 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 = -389.797801957 -389.797809512 -389.797809512 Force two-norm initial, final = 0.0675134 5.12269e-11 Force max component initial, final = 0.0510965 3.57167e-11 Final line search alpha, max atom move = 1 3.57167e-11 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24675 | 0.24675 | 0.24675 | 0.0 | 87.01 Neigh | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.23 Comm | 0.0081387 | 0.0081387 | 0.0081387 | 0.0 | 2.87 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.13 Other | | 0.0276 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 50847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50847 -389.80141 -389.80141 6.119774 42.438469 -33.90205 9.822903 -389.80141 0 50900 -389.80142 -389.80142 -0.028482031 -0.14583275 -0.12263793 0.18302458 -389.80142 0 51000 -389.80142 -389.80142 -0.010410078 -0.027717716 -0.011017526 0.0075050093 -389.80142 0 51050 -389.80142 -389.80142 0.0065918381 0.016624243 0.02354649 -0.020395219 -389.80142 0 Loop time of 0.143 on 1 procs for 203 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 = -389.801412313 -389.801418959 -389.801418959 Force two-norm initial, final = 0.0675174 5.52858e-05 Force max component initial, final = 0.0512067 2.84123e-05 Final line search alpha, max atom move = 1 2.84123e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12426 | 0.12426 | 0.12426 | 0.0 | 86.89 Neigh | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.68 Comm | 0.0041301 | 0.0041301 | 0.0041301 | 0.0 | 2.89 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.11 Other | | 0.01344 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 51050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51050 -389.8047 -389.8047 5.5417928 42.341541 -34.310756 8.5945936 -389.8047 0 51100 -389.80471 -389.80471 -0.060936004 -0.085143315 -0.012328163 -0.085336534 -389.80471 0 51198 -389.80471 -389.80471 -0.019484071 -0.0075345118 -0.014332496 -0.036585205 -389.80471 0 Loop time of 0.10467 on 1 procs for 148 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 = -389.804700658 -389.804706397 -389.804706397 Force two-norm initial, final = 0.0673262 5.09819e-05 Force max component initial, final = 0.0510899 4.41443e-05 Final line search alpha, max atom move = 1 4.41443e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091189 | 0.091189 | 0.091189 | 0.0 | 87.12 Neigh | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.61 Comm | 0.0030358 | 0.0030358 | 0.0030358 | 0.0 | 2.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.12 Other | | 0.009668 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 51198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51198 -389.80764 -389.80764 4.8487917 42.017678 -34.761171 7.2898678 -389.80764 0 51200 -389.80764 -389.80764 2.9825239 2.5232195 3.7708236 2.6535286 -389.80764 0 51300 -389.80764 -389.80764 -0.00063123173 -0.0011728212 0.0010274588 -0.0017483328 -389.80764 0 51400 -389.80764 -389.80764 -0.00022895593 -0.00018707174 0.00036564472 -0.00086544077 -389.80764 0 51500 -389.80764 -389.80764 -1.2959832e-05 1.2298303e-05 -3.1794931e-05 -1.9382869e-05 -389.80764 0 51571 -389.80764 -389.80764 1.0014835e-08 -3.138055e-08 2.6064153e-09 5.8818641e-08 -389.80764 0 Loop time of 0.272387 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.807638479 -389.807643332 -389.807643332 Force two-norm initial, final = 0.0669886 1.50834e-10 Force max component initial, final = 0.0506994 7.09719e-11 Final line search alpha, max atom move = 1 7.09719e-11 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23852 | 0.23852 | 0.23852 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076749 | 0.0076749 | 0.0076749 | 0.0 | 2.82 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.13 Other | | 0.02578 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51571 -389.8102 -389.8102 4.1372727 41.552317 -35.135278 5.9947788 -389.8102 0 51600 -389.8102 -389.8102 -0.0057049246 -0.018353472 -0.0033706664 0.0046093641 -389.8102 0 51700 -389.8102 -389.8102 -8.9091787e-05 -0.00014925106 -0.00015747606 3.945176e-05 -389.8102 0 51741 -389.8102 -389.8102 0.00044511888 0.00010942405 0.0008763777 0.00034955489 -389.8102 0 Loop time of 0.116295 on 1 procs for 170 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.810197329 -389.810201328 -389.810201328 Force two-norm initial, final = 0.0665147 1.14761e-06 Force max component initial, final = 0.050138 1.05749e-06 Final line search alpha, max atom move = 1 1.05749e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10206 | 0.10206 | 0.10206 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00332 | 0.00332 | 0.00332 | 0.0 | 2.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.14 Other | | 0.01072 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51741 -389.81235 -389.81235 3.3660408 40.922806 -35.492479 4.6677951 -389.81235 0 51800 -389.81235 -389.81235 0.00014567998 -8.1324889e-05 0.0026876063 -0.0021692415 -389.81235 0 51900 -389.81235 -389.81235 -0.00015352223 -0.00025929302 2.2102573e-06 -0.00020348392 -389.81235 0 52000 -389.81235 -389.81235 -5.8501421e-06 -2.0501738e-06 -1.5819752e-05 3.1949965e-07 -389.81235 0 52100 -389.81235 -389.81235 -2.1262775e-08 1.6281254e-08 -1.1894491e-08 -6.8175088e-08 -389.81235 0 52101 -389.81235 -389.81235 6.655243e-09 2.8889339e-08 -4.8647315e-08 3.9723704e-08 -389.81235 0 Loop time of 0.26145 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 = -389.812348796 -389.812352006 -389.812352006 Force two-norm initial, final = 0.0659307 9.09488e-11 Force max component initial, final = 0.0493786 5.87009e-11 Final line search alpha, max atom move = 1 5.87009e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22816 | 0.22816 | 0.22816 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007642 | 0.007642 | 0.007642 | 0.0 | 2.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.12 Other | | 0.02525 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52101 -389.81406 -389.81406 2.5736588 40.149451 -35.816736 3.3882613 -389.81406 0 52200 -389.81407 -389.81407 1.5334281e-05 0.0010727303 -0.00055371964 -0.00047300784 -389.81407 0 52300 -389.81407 -389.81407 8.4599071e-06 6.4805002e-06 -1.093239e-06 1.999246e-05 -389.81407 0 52400 -389.81407 -389.81407 -2.9545931e-09 -1.696336e-08 1.4417409e-10 7.9554066e-09 -389.81407 0 52484 -389.81407 -389.81407 -3.2391401e-09 -7.3416877e-10 -5.216375e-09 -3.7668765e-09 -389.81407 0 Loop time of 0.281661 on 1 procs for 383 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 = -389.814064559 -389.814067069 -389.814067069 Force two-norm initial, final = 0.0652581 8.34005e-12 Force max component initial, final = 0.0484455 6.29442e-12 Final line search alpha, max atom move = 1 6.29442e-12 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24611 | 0.24611 | 0.24611 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081277 | 0.0081277 | 0.0081277 | 0.0 | 2.89 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.12 Other | | 0.02703 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52484 -389.81532 -389.81532 1.7856553 39.247619 -36.098398 2.2077451 -389.81532 0 52500 -389.81532 -389.81532 -0.025487294 -0.28088152 0.45676297 -0.25234333 -389.81532 0 52600 -389.81532 -389.81532 -3.5327124e-05 1.9291541e-05 -3.5639999e-05 -8.9632916e-05 -389.81532 0 52700 -389.81532 -389.81532 -6.8355298e-06 -7.1590902e-07 -5.6950973e-06 -1.4095583e-05 -389.81532 0 52793 -389.81532 -389.81532 6.8433429e-09 -1.901134e-08 2.4858843e-08 1.4682526e-08 -389.81532 0 Loop time of 0.221434 on 1 procs for 309 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.815316415 -389.815318342 -389.815318342 Force two-norm initial, final = 0.0645099 4.33425e-11 Force max component initial, final = 0.0473574 2.99963e-11 Final line search alpha, max atom move = 1 2.99963e-11 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19341 | 0.19341 | 0.19341 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063608 | 0.0063608 | 0.0063608 | 0.0 | 2.87 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.13 Other | | 0.02131 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52793 -389.81608 -389.81608 1.0224694 38.230867 -36.333932 1.1704726 -389.81608 0 52800 -389.81608 -389.81608 0.34487963 0.30069862 0.45184524 0.28209504 -389.81608 0 52900 -389.81608 -389.81608 2.7351268e-06 -1.2423189e-05 2.4688203e-05 -4.0596339e-06 -389.81608 0 53000 -389.81608 -389.81608 1.0766127e-08 5.9896893e-08 -4.8420457e-08 2.0821946e-08 -389.81608 0 53100 -389.81608 -389.81608 -2.3113781e-09 -3.812405e-10 -3.1078386e-09 -3.4450552e-09 -389.81608 0 53117 -389.81608 -389.81608 -6.6568847e-09 -8.8047936e-09 -7.8705228e-09 -3.2953377e-09 -389.81608 0 Loop time of 0.23608 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.816076353 -389.816077846 -389.816077846 Force two-norm initial, final = 0.0636981 1.5923e-11 Force max component initial, final = 0.0461306 1.06239e-11 Final line search alpha, max atom move = 1 1.06239e-11 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2066 | 0.2066 | 0.2066 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066485 | 0.0066485 | 0.0066485 | 0.0 | 2.82 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.04 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.12 Other | | 0.02245 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53117 -389.81632 -389.81632 0.3076234 37.110577 -36.515062 0.3273547 -389.81632 0 53200 -389.81632 -389.81632 -0.00065090402 -0.002082522 0.0010874148 -0.00095760489 -389.81632 0 53300 -389.81632 -389.81632 -2.9409053e-06 -5.1410409e-07 -2.3184388e-07 -8.076768e-06 -389.81632 0 53400 -389.81632 -389.81632 -9.6628873e-09 -5.829306e-07 -3.7661823e-08 5.9160376e-07 -389.81632 0 53446 -389.81632 -389.81632 -2.6698391e-09 -2.3555417e-10 -1.8595274e-09 -5.9144358e-09 -389.81632 0 Loop time of 0.242714 on 1 procs for 329 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 = -389.816316651 -389.816317896 -389.816317896 Force two-norm initial, final = 0.0628263 9.26812e-12 Force max component initial, final = 0.0447789 7.13656e-12 Final line search alpha, max atom move = 1 7.13656e-12 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2117 | 0.2117 | 0.2117 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069821 | 0.0069821 | 0.0069821 | 0.0 | 2.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.12 Other | | 0.02369 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53446 -389.81595 -389.81595 0.58952723 -47.395617 47.294169 1.8700296 -389.81595 0 53500 -389.81596 -389.81596 -0.032423926 -0.039479291 -0.024173212 -0.033619273 -389.81596 0 53600 -389.81596 -389.81596 -5.9666075e-05 -0.00023597754 0.00013513501 -7.8155693e-05 -389.81596 0 53700 -389.81596 -389.81596 -4.4763028e-07 9.8448724e-07 -1.7365225e-07 -2.1537258e-06 -389.81596 0 53760 -389.81596 -389.81596 -1.7239002e-07 -2.2606279e-07 -1.1249942e-07 -1.7860786e-07 -389.81596 0 Loop time of 0.21979 on 1 procs for 314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.815953953 -389.815956045 -389.815956045 Force two-norm initial, final = 0.0808305 3.75754e-10 Force max component initial, final = 0.0571891 2.72785e-10 Final line search alpha, max atom move = 1 2.72785e-10 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19258 | 0.19258 | 0.19258 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062418 | 0.0062418 | 0.0062418 | 0.0 | 2.84 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.11 Other | | 0.02067 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53760 -389.81489 -389.81489 1.866537 -47.649228 47.492243 5.7565958 -389.81489 0 53800 -389.81489 -389.81489 0.10374704 -0.15341054 0.33322723 0.13142443 -389.81489 0 53848 -389.81489 -389.81489 0.017127986 0.019248723 0.01325298 0.018882255 -389.81489 0 Loop time of 0.071249 on 1 procs for 88 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 = -389.814886831 -389.814889517 -389.814889517 Force two-norm initial, final = 0.0815411 5.81383e-05 Force max component initial, final = 0.0574952 2.3227e-05 Final line search alpha, max atom move = 1 2.3227e-05 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061353 | 0.061353 | 0.061353 | 0.0 | 86.11 Neigh | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.91 Comm | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 2.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.13 Other | | 0.007075 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 53848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53848 -389.81315 -389.81315 3.103092 -47.721751 47.605291 9.4257354 -389.81315 0 53900 -389.81315 -389.81315 0.35696502 0.22759563 1.181353 -0.33805354 -389.81315 0 54000 -389.81315 -389.81315 0.014400721 -0.013462482 0.030651056 0.02601359 -389.81315 0 54100 -389.81315 -389.81315 0.00044882401 0.00066161342 0.00059851957 8.6339038e-05 -389.81315 0 54200 -389.81315 -389.81315 -0.00064578415 -0.00068733619 -0.00092808838 -0.00032192787 -389.81315 0 54300 -389.81315 -389.81315 -9.3338692e-09 9.2953891e-07 4.6809819e-07 -1.4256387e-06 -389.81315 0 54400 -389.81315 -389.81315 -5.9272833e-10 -3.0021485e-09 6.5822943e-09 -5.3583308e-09 -389.81315 0 54430 -389.81315 -389.81315 7.5727476e-09 2.8221667e-09 1.262726e-08 7.2688167e-09 -389.81315 0 Loop time of 0.43413 on 1 procs for 582 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.8131501 -389.813153869 -389.813153869 Force two-norm initial, final = 0.0823053 1.79751e-11 Force max component initial, final = 0.0575828 1.5236e-11 Final line search alpha, max atom move = 1 1.5236e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37796 | 0.37796 | 0.37796 | 0.0 | 87.06 Neigh | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.14 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 2.89 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.13 Other | | 0.04233 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 54430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54430 -389.81078 -389.81078 4.2535519 -47.668466 47.60077 12.828352 -389.81078 0 54500 -389.81079 -389.81079 0.6424297 1.0221991 0.97631011 -0.071220129 -389.81079 0 54600 -389.81079 -389.81079 -0.044177284 -0.037080382 -0.026011895 -0.069439575 -389.81079 0 54700 -389.81079 -389.81079 -0.0066286959 -0.016270968 0.010624327 -0.014239447 -389.81079 0 54800 -389.81079 -389.81079 -5.2044178e-06 -0.0034674431 0.0032776819 0.00017414793 -389.81079 0 54900 -389.81079 -389.81079 -1.2651011e-07 1.1097341e-07 9.2835104e-08 -5.8333884e-07 -389.81079 0 54951 -389.81079 -389.81079 4.7602752e-08 5.3755679e-08 4.1109567e-08 4.7943008e-08 -389.81079 0 Loop time of 0.386319 on 1 procs for 521 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 = -389.810781102 -389.810786363 -389.810786363 Force two-norm initial, final = 0.0830772 1.08702e-10 Force max component initial, final = 0.0575187 6.48665e-11 Final line search alpha, max atom move = 1 6.48665e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33651 | 0.33651 | 0.33651 | 0.0 | 87.11 Neigh | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.33 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 2.89 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.12 Other | | 0.03683 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54951 -389.80782 -389.80782 5.3692819 -47.430508 47.51947 16.018884 -389.80782 0 55000 -389.80783 -389.80783 -0.028966787 -0.97027501 0.23737844 0.6459962 -389.80783 0 55100 -389.80783 -389.80783 -0.065775621 0.38199168 -0.35184373 -0.22747481 -389.80783 0 55200 -389.80783 -389.80783 0.065703117 -0.021756219 0.030362198 0.18850337 -389.80783 0 55300 -389.80783 -389.80783 -0.021813199 -0.008037655 -0.013236859 -0.044165084 -389.80783 0 55400 -389.80783 -389.80783 -0.00017090949 -0.00016978417 -0.0001900542 -0.0001528901 -389.80783 0 55500 -389.80783 -389.80783 6.1687014e-06 6.6965436e-06 6.0510783e-06 5.7584824e-06 -389.80783 0 55537 -389.80783 -389.80783 4.7661843e-09 8.678099e-08 -2.829952e-07 2.1051276e-07 -389.80783 0 Loop time of 0.427147 on 1 procs for 586 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.807818576 -389.80782565 -389.80782565 Force two-norm initial, final = 0.0838028 4.48421e-10 Force max component initial, final = 0.0573392 3.41466e-10 Final line search alpha, max atom move = 1 3.41466e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37211 | 0.37211 | 0.37211 | 0.0 | 87.12 Neigh | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.29 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04096 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55537 -389.8043 -389.8043 6.4411504 -47.023513 47.355599 18.991364 -389.8043 0 55600 -389.80431 -389.80431 0.15316694 -0.12106553 0.63241841 -0.051852045 -389.80431 0 55700 -389.80431 -389.80431 0.058413664 0.047052284 0.074824078 0.05336463 -389.80431 0 55800 -389.80431 -389.80431 0.00046725932 0.00052986945 0.00055633259 0.00031557592 -389.80431 0 55900 -389.80431 -389.80431 -4.6051239e-06 -6.4738995e-06 -3.3301623e-06 -4.0113101e-06 -389.80431 0 55929 -389.80431 -389.80431 4.8297026e-08 1.0964883e-08 3.0363283e-08 1.0356291e-07 -389.80431 0 Loop time of 0.294592 on 1 procs for 392 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 = -389.804302347 -389.804311481 -389.804311481 Force two-norm initial, final = 0.084449 6.122e-10 Force max component initial, final = 0.0571418 1.84337e-10 Final line search alpha, max atom move = 1 1.84337e-10 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25661 | 0.25661 | 0.25661 | 0.0 | 87.11 Neigh | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.43 Comm | 0.0083685 | 0.0083685 | 0.0083685 | 0.0 | 2.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.12 Other | | 0.02793 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55929 -389.80027 -389.80027 7.4742807 -46.445968 47.114092 21.754718 -389.80027 0 56000 -389.80028 -389.80028 0.15508397 -0.94321662 0.40189032 1.0065782 -389.80028 0 56100 -389.80028 -389.80028 0.01489364 -0.0023596094 0.006640761 0.040399767 -389.80028 0 56193 -389.80028 -389.80028 -0.0012725651 0.023400233 -0.040242141 0.013024213 -389.80028 0 Loop time of 0.195777 on 1 procs for 264 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.800273063 -389.800284432 -389.800284432 Force two-norm initial, final = 0.0849872 6.05342e-05 Force max component initial, final = 0.0568508 4.85576e-05 Final line search alpha, max atom move = 1 4.85576e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16874 | 0.16874 | 0.16874 | 0.0 | 86.19 Neigh | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 1.28 Comm | 0.0057967 | 0.0057967 | 0.0057967 | 0.0 | 2.96 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.12 Other | | 0.01846 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 56193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56193 -389.79577 -389.79577 8.4726661 -45.672739 46.76054 24.330198 -389.79577 0 56200 -389.79578 -389.79578 -1.1081994 -0.1536533 -4.6079309 1.436986 -389.79578 0 56300 -389.79579 -389.79579 -0.035541793 0.18000291 -0.24016331 -0.046464975 -389.79579 0 56400 -389.79579 -389.79579 -0.022127623 -0.038868771 -0.0079355511 -0.019578548 -389.79579 0 56417 -389.79579 -389.79579 6.1311905e-05 0.00017978263 0.00038428324 -0.00038013016 -389.79579 0 Loop time of 0.160816 on 1 procs for 224 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.795771961 -389.795785664 -389.795785664 Force two-norm initial, final = 0.0853514 1.59307e-06 Force max component initial, final = 0.0564247 4.63694e-07 Final line search alpha, max atom move = 1 4.63694e-07 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13818 | 0.13818 | 0.13818 | 0.0 | 85.92 Neigh | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 1.58 Comm | 0.0047386 | 0.0047386 | 0.0047386 | 0.0 | 2.95 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.03 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.12 Other | | 0.01511 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 56417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56417 -389.79084 -389.79084 9.4482471 -44.77048 46.421477 26.693744 -389.79084 0 56500 -389.79086 -389.79086 0.20371779 0.26319534 -1.7396496 2.0876076 -389.79086 0 56600 -389.79086 -389.79086 -0.077134149 0.21366444 0.21230979 -0.65737668 -389.79086 0 56700 -389.79086 -389.79086 0.15703451 0.12505899 0.13652001 0.20952453 -389.79086 0 56800 -389.79086 -389.79086 0.02201189 -0.059660396 0.10140358 0.024292482 -389.79086 0 56900 -389.79086 -389.79086 -0.00028124718 -0.00037019461 -0.00047667049 3.1235397e-06 -389.79086 0 56977 -389.79086 -389.79086 1.5061479e-07 3.3391053e-06 -3.4879227e-06 6.0066179e-07 -389.79086 0 Loop time of 0.418465 on 1 procs for 560 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 = -389.790840614 -389.790856709 -389.790856709 Force two-norm initial, final = 0.0856604 9.7858e-09 Force max component initial, final = 0.0560161 4.20874e-09 Final line search alpha, max atom move = 1 4.20874e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36211 | 0.36211 | 0.36211 | 0.0 | 86.53 Neigh | 0.0037754 | 0.0037754 | 0.0037754 | 0.0 | 0.90 Comm | 0.012204 | 0.012204 | 0.012204 | 0.0 | 2.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03979 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56977 -389.78552 -389.78552 10.404786 -43.665902 45.981769 28.89849 -389.78552 0 57000 -389.78554 -389.78554 -0.025243054 -0.21044432 -0.46655338 0.60126853 -389.78554 0 57100 -389.78554 -389.78554 0.0092510356 -0.0078792948 -0.0038685592 0.039500961 -389.78554 0 57200 -389.78554 -389.78554 -0.00015004604 0.0041306363 -0.0077216155 0.003140841 -389.78554 0 57300 -389.78554 -389.78554 -5.0657134e-05 -1.991356e-06 -7.9897839e-05 -7.0082209e-05 -389.78554 0 57400 -389.78554 -389.78554 -1.3888581e-07 -9.8604747e-07 7.4819645e-07 -1.7880642e-07 -389.78554 0 57500 -389.78554 -389.78554 -3.7675113e-09 -1.202296e-08 -7.6254482e-09 8.3458748e-09 -389.78554 0 57505 -389.78554 -389.78554 -2.8173108e-09 -3.1331733e-09 -1.3317362e-09 -3.987023e-09 -389.78554 0 Loop time of 0.404531 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.785520808 -389.785539282 -389.785539282 Force two-norm initial, final = 0.0857731 8.13872e-12 Force max component initial, final = 0.0554861 4.81111e-12 Final line search alpha, max atom move = 1 4.81111e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35102 | 0.35102 | 0.35102 | 0.0 | 86.77 Neigh | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.53 Comm | 0.01163 | 0.01163 | 0.01163 | 0.0 | 2.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.03913 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 57505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57505 -389.77985 -389.77985 11.350812 -42.379344 45.488771 30.94301 -389.77985 0 57600 -389.77988 -389.77988 -0.083215695 -0.24746044 -0.15124747 0.14906082 -389.77988 0 57700 -389.77988 -389.77988 -0.038913989 -0.1241096 -0.035993877 0.043361512 -389.77988 0 57800 -389.77988 -389.77988 -0.16871622 -0.14129359 -0.12292913 -0.24192595 -389.77988 0 57900 -389.77988 -389.77988 -0.0021858889 -0.0013049891 -0.0037906555 -0.0014620219 -389.77988 0 57919 -389.77988 -389.77988 0.00076247813 -5.5642007e-05 0.0015669774 0.00077609904 -389.77988 0 Loop time of 0.297991 on 1 procs for 414 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.779854318 -389.779875117 -389.779875117 Force two-norm initial, final = 0.0857309 3.87114e-06 Force max component initial, final = 0.0548918 1.89086e-06 Final line search alpha, max atom move = 1 1.89086e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25996 | 0.25996 | 0.25996 | 0.0 | 87.24 Neigh | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.43 Comm | 0.0084827 | 0.0084827 | 0.0084827 | 0.0 | 2.85 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.12 Other | | 0.02784 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57919 -389.77388 -389.77388 12.293082 -40.907903 44.947614 32.839535 -389.77388 0 58000 -389.77391 -389.77391 1.3899792 1.5552135 1.0877036 1.5270205 -389.77391 0 58100 -389.77391 -389.77391 0.0030211981 -0.0016623434 0.0074182407 0.0033076971 -389.77391 0 58200 -389.77391 -389.77391 1.5604567e-05 -3.9013019e-07 2.541882e-05 2.1785011e-05 -389.77391 0 58296 -389.77391 -389.77391 2.2843175e-06 1.4280525e-05 -9.2428409e-07 -6.503289e-06 -389.77391 0 Loop time of 0.276938 on 1 procs for 377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.773882794 -389.773905826 -389.773905826 Force two-norm initial, final = 0.0855346 1.90261e-08 Force max component initial, final = 0.0542394 1.72334e-08 Final line search alpha, max atom move = 1 1.72334e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24032 | 0.24032 | 0.24032 | 0.0 | 86.78 Neigh | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.69 Comm | 0.0079837 | 0.0079837 | 0.0079837 | 0.0 | 2.88 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.12 Other | | 0.02634 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 58296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58296 -389.76765 -389.76765 13.236868 -39.247487 44.36046 34.597632 -389.76765 0 58300 -389.76766 -389.76766 -69.816582 -124.84875 -25.797569 -58.80343 -389.76766 0 58400 -389.76767 -389.76767 0.034682919 0.074843418 -0.21069745 0.23990279 -389.76767 0 58500 -389.76767 -389.76767 0.01340762 0.014744355 0.01834831 0.007130195 -389.76767 0 58600 -389.76767 -389.76767 -0.003165278 -0.0034131207 -0.0021169096 -0.0039658039 -389.76767 0 58700 -389.76767 -389.76767 6.0301596e-06 0.00041217054 -0.00047470528 8.0625215e-05 -389.76767 0 58800 -389.76767 -389.76767 -1.5396365e-07 -1.7533481e-07 -1.4077488e-07 -1.4578127e-07 -389.76767 0 58899 -389.76767 -389.76767 8.5201038e-10 1.1876173e-09 2.4718206e-10 1.1212318e-09 -389.76767 0 Loop time of 0.450614 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 = -389.767647648 -389.767672786 -389.767672786 Force two-norm initial, final = 0.0851845 2.84718e-12 Force max component initial, final = 0.0535316 1.43321e-12 Final line search alpha, max atom move = 1 1.43321e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38978 | 0.38978 | 0.38978 | 0.0 | 86.50 Neigh | 0.0045979 | 0.0045979 | 0.0045979 | 0.0 | 1.02 Comm | 0.013033 | 0.013033 | 0.013033 | 0.0 | 2.89 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.12 Other | | 0.04257 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58899 -389.76119 -389.76119 14.190128 -37.396009 43.73658 36.229811 -389.76119 0 58900 -389.76119 -389.76119 -14.839274 -14.9105 -11.428292 -18.179029 -389.76119 0 59000 -389.76122 -389.76122 -0.01803587 -0.016447533 -0.0037192945 -0.033940782 -389.76122 0 59100 -389.76122 -389.76122 0.011695865 0.015188428 0.019973097 -7.3930448e-05 -389.76122 0 59200 -389.76122 -389.76122 -9.6095426e-07 1.2807114e-05 -2.5613555e-05 9.9235786e-06 -389.76122 0 59300 -389.76122 -389.76122 1.7425007e-07 1.8810549e-07 1.7833142e-07 1.5631331e-07 -389.76122 0 59391 -389.76122 -389.76122 -3.8094644e-08 -5.5140982e-08 -2.0284192e-08 -3.8858759e-08 -389.76122 0 Loop time of 0.362074 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 = -389.761189942 -389.76121703 -389.76121703 Force two-norm initial, final = 0.0846945 8.54852e-11 Force max component initial, final = 0.0527795 6.65447e-11 Final line search alpha, max atom move = 1 6.65447e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31344 | 0.31344 | 0.31344 | 0.0 | 86.57 Neigh | 0.0031772 | 0.0031772 | 0.0031772 | 0.0 | 0.88 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.88 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.03449 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59391 -389.75455 -389.75455 15.157297 -35.35044 43.078924 37.743407 -389.75455 0 59400 -389.75457 -389.75457 18.793255 20.489112 23.35766 12.532994 -389.75457 0 59500 -389.75458 -389.75458 -0.14801527 -0.15944682 -0.24185671 -0.042742291 -389.75458 0 59600 -389.75458 -389.75458 0.00083206873 -0.0051045398 0.0031613124 0.0044394337 -389.75458 0 59700 -389.75458 -389.75458 1.9360606e-05 3.4237213e-05 7.0738848e-05 -4.6894243e-05 -389.75458 0 59783 -389.75458 -389.75458 2.4719324e-08 5.0057986e-08 -1.730976e-07 1.9719759e-07 -389.75458 0 Loop time of 0.315013 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 = -389.754550306 -389.754579173 -389.754579173 Force two-norm initial, final = 0.0840737 1.41149e-08 Force max component initial, final = 0.0519867 3.36903e-09 Final line search alpha, max atom move = 1 3.36903e-09 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26992 | 0.26992 | 0.26992 | 0.0 | 85.69 Neigh | 0.004698 | 0.004698 | 0.004698 | 0.0 | 1.49 Comm | 0.009306 | 0.009306 | 0.009306 | 0.0 | 2.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.12 Other | | 0.03062 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 59783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59783 -389.74777 -389.74777 16.140308 -33.112176 42.392137 39.140964 -389.74777 0 59800 -389.7478 -389.7478 0.97637201 -1.3085631 3.1355638 1.1021153 -389.7478 0 59900 -389.7478 -389.7478 0.0115997 0.041120744 -0.021308137 0.014986493 -389.7478 0 60000 -389.7478 -389.7478 -0.0053463926 -0.0055351876 -0.010934135 0.0004301447 -389.7478 0 60100 -389.7478 -389.7478 -8.7398141e-05 -0.00015075456 -0.00024241934 0.00013097948 -389.7478 0 60171 -389.7478 -389.7478 1.3860638e-06 1.5724692e-05 -6.4493992e-05 5.2927492e-05 -389.7478 0 Loop time of 0.279155 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 = -389.747768869 -389.74779932 -389.74779932 Force two-norm initial, final = 0.0833355 1.03223e-07 Force max component initial, final = 0.0511587 7.78308e-08 Final line search alpha, max atom move = 1 7.78308e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24044 | 0.24044 | 0.24044 | 0.0 | 86.13 Neigh | 0.0044475 | 0.0044475 | 0.0044475 | 0.0 | 1.59 Comm | 0.0081925 | 0.0081925 | 0.0081925 | 0.0 | 2.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.12 Other | | 0.02568 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 60171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60171 -389.74089 -389.74089 17.139206 -30.682683 41.677762 40.422538 -389.74089 0 60200 -389.74092 -389.74092 -2.1632917 -1.4812309 -1.2815192 -3.7271251 -389.74092 0 60300 -389.74092 -389.74092 -0.0063718625 0.13662972 -0.53517209 0.37942679 -389.74092 0 60400 -389.74092 -389.74092 0.085157397 -0.080478691 0.18805508 0.1478958 -389.74092 0 60500 -389.74092 -389.74092 -0.030345736 0.0075708575 -0.034809149 -0.063798916 -389.74092 0 60559 -389.74092 -389.74092 0.0011597422 0.00076431904 0.0010138436 0.0017010639 -389.74092 0 Loop time of 0.298448 on 1 procs for 388 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 = -389.740885174 -389.740917005 -389.740917005 Force two-norm initial, final = 0.0824925 9.50964e-06 Force max component initial, final = 0.0502975 2.05287e-06 Final line search alpha, max atom move = 1 2.05287e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25666 | 0.25666 | 0.25666 | 0.0 | 86.00 Neigh | 0.0041757 | 0.0041757 | 0.0041757 | 0.0 | 1.40 Comm | 0.0087514 | 0.0087514 | 0.0087514 | 0.0 | 2.93 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.12 Other | | 0.02841 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60559 -389.73394 -389.73394 18.152634 -28.066808 40.939188 41.585524 -389.73394 0 60600 -389.73397 -389.73397 0.38524712 1.0483395 0.70747122 -0.60006937 -389.73397 0 60700 -389.73397 -389.73397 -0.0024719435 0.0095286875 0.0011349417 -0.01807946 -389.73397 0 60800 -389.73397 -389.73397 -0.00016454869 8.7460374e-05 -0.00021385531 -0.00036725112 -389.73397 0 60900 -389.73397 -389.73397 -4.1821034e-06 -1.0865304e-05 8.1947032e-06 -9.87571e-06 -389.73397 0 61000 -389.73397 -389.73397 -1.1171645e-07 2.2197937e-07 -9.5014118e-08 -4.6211462e-07 -389.73397 0 61071 -389.73397 -389.73397 -1.2037186e-09 -4.3559597e-09 1.4260812e-09 -6.8127738e-10 -389.73397 0 Loop time of 0.387525 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 = -389.733938123 -389.73397111 -389.73397111 Force two-norm initial, final = 0.0815611 1.21396e-11 Force max component initial, final = 0.0501871 5.25716e-12 Final line search alpha, max atom move = 1 5.25716e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.331 | 0.331 | 0.331 | 0.0 | 85.41 Neigh | 0.0080788 | 0.0080788 | 0.0080788 | 0.0 | 2.08 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 2.94 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.11 Other | | 0.03653 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61071 -389.72697 -389.72697 19.176588 -25.272813 40.177452 42.625124 -389.72697 0 61100 -389.727 -389.727 -4.3604197 0.28888417 -17.868892 4.4987488 -389.727 0 61200 -389.727 -389.727 1.7677274 1.1314853 2.002306 2.1693911 -389.727 0 61300 -389.727 -389.727 0.017748984 -0.020234717 0.067419868 0.0060618013 -389.727 0 61400 -389.727 -389.727 0.031385663 0.010866541 0.051265637 0.032024811 -389.727 0 61500 -389.727 -389.727 1.5712757e-05 0.00021367477 -8.5270018e-05 -8.1266477e-05 -389.727 0 61535 -389.727 -389.727 -3.5717232e-07 5.1806655e-06 -3.6030878e-06 -2.6490946e-06 -389.727 0 Loop time of 0.34499 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.726965862 -389.726999796 -389.726999796 Force two-norm initial, final = 0.0805592 1.34045e-08 Force max component initial, final = 0.0514428 6.25261e-09 Final line search alpha, max atom move = 1 6.25261e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 85.48 Neigh | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 2.02 Comm | 0.010202 | 0.010202 | 0.010202 | 0.0 | 2.96 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.03 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.12 Other | | 0.03241 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61535 -389.72001 -389.72001 20.23363 -22.282084 39.39849 43.584485 -389.72001 0 61600 -389.72004 -389.72004 0.78679805 0.012880693 -0.12776047 2.4752739 -389.72004 0 61700 -389.72004 -389.72004 0.92003862 2.0871691 0.21609366 0.45685307 -389.72004 0 61800 -389.72004 -389.72004 0.052375939 -0.17721031 0.39230541 -0.057967285 -389.72004 0 61900 -389.72004 -389.72004 0.010520272 0.20066491 -0.11867302 -0.050431074 -389.72004 0 62000 -389.72004 -389.72004 0.00034380496 -0.0012092162 -2.0777815e-05 0.0022614089 -389.72004 0 62100 -389.72004 -389.72004 -2.015487e-07 -6.7435179e-07 7.8715575e-07 -7.1745006e-07 -389.72004 0 62200 -389.72004 -389.72004 3.482732e-07 3.8348538e-07 3.2844118e-07 3.3289302e-07 -389.72004 0 62286 -389.72004 -389.72004 3.8345492e-09 6.6696492e-09 -5.6954508e-10 5.4035434e-09 -389.72004 0 Loop time of 0.557557 on 1 procs for 751 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 = -389.720005828 -389.72004051 -389.72004051 Force two-norm initial, final = 0.079537 1.09334e-11 Force max component initial, final = 0.0526017 8.04985e-12 Final line search alpha, max atom move = 1 8.04985e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47977 | 0.47977 | 0.47977 | 0.0 | 86.05 Neigh | 0.0075071 | 0.0075071 | 0.0075071 | 0.0 | 1.35 Comm | 0.016679 | 0.016679 | 0.016679 | 0.0 | 2.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.12 Other | | 0.0528 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62286 -389.71309 -389.71309 21.343979 -19.076626 38.60189 44.506674 -389.71309 0 62300 -389.71313 -389.71313 -7.1347028 -8.0553375 -6.126499 -7.2222718 -389.71313 0 62400 -389.71313 -389.71313 -1.9116798 -3.4381148 -1.4781275 -0.81879715 -389.71313 0 62500 -389.71313 -389.71313 -0.64238079 -0.31259809 -0.41397385 -1.2005704 -389.71313 0 62600 -389.71313 -389.71313 0.21927903 0.1829314 0.13505996 0.33984572 -389.71313 0 62700 -389.71313 -389.71313 0.0784486 0.04975279 0.17753996 0.008053053 -389.71313 0 62800 -389.71313 -389.71313 0.00010262382 -0.00068233025 0.00013819685 0.00085200488 -389.71313 0 62900 -389.71313 -389.71313 1.6803859e-05 -1.2274705e-05 3.6327774e-05 2.6358508e-05 -389.71313 0 63000 -389.71313 -389.71313 -2.5623641e-08 -6.8908461e-08 6.5543103e-07 -6.6339349e-07 -389.71313 0 63077 -389.71313 -389.71313 -1.0006335e-09 -3.9141546e-09 8.0295172e-10 1.0930239e-10 -389.71313 0 Loop time of 0.572519 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 = energy tolerance Energy initial, next-to-last, final = -389.713094899 -389.713130165 -389.713130165 Force two-norm initial, final = 0.0785535 1.37887e-11 Force max component initial, final = 0.0537159 4.72424e-12 Final line search alpha, max atom move = 1 4.72424e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49327 | 0.49327 | 0.49327 | 0.0 | 86.16 Neigh | 0.0066195 | 0.0066195 | 0.0066195 | 0.0 | 1.16 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 2.95 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.12 Other | | 0.05487 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63077 -389.70627 -389.70627 22.497306 -15.675092 37.785251 45.38176 -389.70627 0 63100 -389.7063 -389.7063 9.06091 5.8909428 12.078325 9.2134626 -389.7063 0 63200 -389.7063 -389.7063 0.2529041 1.2745412 -1.7170822 1.2012533 -389.7063 0 63300 -389.70631 -389.70631 0.14279063 -0.022864793 0.11392934 0.33730734 -389.70631 0 63400 -389.70631 -389.70631 -0.27235542 -0.54685859 -0.20211535 -0.068092301 -389.70631 0 63500 -389.70631 -389.70631 -0.00023407319 0.00059552409 0.00034572961 -0.0016434733 -389.70631 0 63600 -389.70631 -389.70631 -1.2147284e-05 -0.00013965138 0.00016535403 -6.2144505e-05 -389.70631 0 63613 -389.70631 -389.70631 6.191076e-05 1.7634007e-05 0.00012987168 3.8226592e-05 -389.70631 0 Loop time of 0.389431 on 1 procs for 536 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 = -389.70626946 -389.70630515 -389.70630515 Force two-norm initial, final = 0.0776434 1.66245e-07 Force max component initial, final = 0.0547734 1.5675e-07 Final line search alpha, max atom move = 1 1.5675e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33232 | 0.33232 | 0.33232 | 0.0 | 85.33 Neigh | 0.0092666 | 0.0092666 | 0.0092666 | 0.0 | 2.38 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.12 Other | | 0.03578 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 63613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63613 -389.69957 -389.69957 23.680351 -12.102943 36.946998 46.196998 -389.69957 0 63700 -389.6996 -389.6996 0.53675144 0.27819758 -1.2890444 2.6211011 -389.6996 0 63800 -389.6996 -389.6996 -0.27579042 -0.31876082 -0.035069896 -0.47354054 -389.6996 0 63900 -389.6996 -389.6996 -0.016526546 0.056150283 0.058392188 -0.16412211 -389.6996 0 64000 -389.6996 -389.6996 -7.6469574e-05 -0.00039117686 5.0812526e-06 0.00015668689 -389.6996 0 64100 -389.6996 -389.6996 -3.6759951e-05 -6.9665588e-05 -5.7582957e-05 1.6968692e-05 -389.6996 0 64200 -389.6996 -389.6996 1.826354e-10 3.9708575e-10 2.9291703e-09 -2.7783499e-09 -389.6996 0 64300 -389.6996 -389.6996 4.8215745e-09 3.0423647e-10 1.0017829e-08 4.1426583e-09 -389.6996 0 64337 -389.6996 -389.6996 2.5558211e-08 2.4826149e-08 2.759242e-08 2.4256063e-08 -389.6996 0 Loop time of 0.522518 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 = -389.699565253 -389.699601204 -389.699601204 Force two-norm initial, final = 0.0768395 5.36304e-11 Force max component initial, final = 0.0557588 3.33039e-11 Final line search alpha, max atom move = 1 3.33039e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44815 | 0.44815 | 0.44815 | 0.0 | 85.77 Neigh | 0.0093553 | 0.0093553 | 0.0093553 | 0.0 | 1.79 Comm | 0.015423 | 0.015423 | 0.015423 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.04879 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 64337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64337 -389.69302 -389.69302 24.875427 -8.3956978 36.085219 46.936761 -389.69302 0 64400 -389.69305 -389.69305 0.31798234 2.2053325 -0.34084112 -0.91054432 -389.69305 0 64500 -389.69305 -389.69305 0.35330823 0.1268272 0.65397003 0.27912745 -389.69305 0 64600 -389.69305 -389.69305 -0.051418469 -0.043741519 0.27946615 -0.38998004 -389.69305 0 64700 -389.69305 -389.69305 0.037573156 0.4665131 0.073315717 -0.42710935 -389.69305 0 64800 -389.69305 -389.69305 0.00011863702 -0.00010108046 -0.00011044578 0.00056743729 -389.69305 0 64900 -389.69305 -389.69305 3.681649e-05 1.89579e-05 8.3353044e-05 8.138526e-06 -389.69305 0 65000 -389.69305 -389.69305 -1.0398167e-08 -5.1157746e-09 -6.0796125e-10 -2.5470766e-08 -389.69305 0 65059 -389.69305 -389.69305 -2.6650015e-08 -1.3921845e-07 -1.3535633e-08 7.280404e-08 -389.69305 0 Loop time of 0.53729 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693017214 -389.693053267 -389.693053267 Force two-norm initial, final = 0.0761692 1.91191e-10 Force max component initial, final = 0.0566532 1.68044e-10 Final line search alpha, max atom move = 1 1.68044e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46363 | 0.46363 | 0.46363 | 0.0 | 86.29 Neigh | 0.0052221 | 0.0052221 | 0.0052221 | 0.0 | 0.97 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 2.93 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.05193 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 65059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65059 -389.68666 -389.68666 26.06089 -4.5980952 35.198016 47.58275 -389.68666 0 65100 -389.68669 -389.68669 -0.11363591 1.7863862 -5.2068179 3.0795239 -389.68669 0 65200 -389.6867 -389.6867 -0.021555587 -0.031815806 -0.029516134 -0.0033348205 -389.6867 0 65300 -389.6867 -389.6867 -0.00043323155 -0.00011509525 -0.00012534076 -0.0010592586 -389.6867 0 65400 -389.6867 -389.6867 -8.3673436e-06 -8.6029271e-06 -1.3386005e-05 -3.1130989e-06 -389.6867 0 65462 -389.6867 -389.6867 1.7746279e-07 -1.5608977e-06 2.5364261e-06 -4.4314003e-07 -389.6867 0 Loop time of 0.315497 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.686659279 -389.68669527 -389.68669527 Force two-norm initial, final = 0.0756487 3.84567e-09 Force max component initial, final = 0.0574345 3.06164e-09 Final line search alpha, max atom move = 1 3.06164e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26971 | 0.26971 | 0.26971 | 0.0 | 85.49 Neigh | 0.0052426 | 0.0052426 | 0.0052426 | 0.0 | 1.66 Comm | 0.0093453 | 0.0093453 | 0.0093453 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.16 Other | | 0.03061 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 65462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65462 -389.68052 -389.68052 27.208196 -0.76751611 34.281154 48.110949 -389.68052 0 65500 -389.68056 -389.68056 1.0903636 -2.4700011 6.678324 -0.93723211 -389.68056 0 65600 -389.68056 -389.68056 -0.12500717 -0.35426618 0.27722029 -0.29797563 -389.68056 0 65700 -389.68056 -389.68056 -0.18757267 -0.15801793 -0.27148825 -0.13321184 -389.68056 0 65800 -389.68056 -389.68056 -0.093178296 0.1749696 -0.16766885 -0.28683564 -389.68056 0 65900 -389.68056 -389.68056 0.00032032678 0.025084094 -0.031563005 0.0074398908 -389.68056 0 65919 -389.68056 -389.68056 0.028546208 0.0089044722 0.033403527 0.043330624 -389.68056 0 Loop time of 0.338152 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 = -389.680524132 -389.680559884 -389.680559884 Force two-norm initial, final = 0.0752741 6.75108e-05 Force max component initial, final = 0.0580738 5.2304e-05 Final line search alpha, max atom move = 1 5.2304e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28874 | 0.28874 | 0.28874 | 0.0 | 85.39 Neigh | 0.0073993 | 0.0073993 | 0.0073993 | 0.0 | 2.19 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 2.96 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.12 Other | | 0.03147 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65919 -389.67464 -389.67464 28.310929 3.032872 33.362261 48.537655 -389.67464 0 66000 -389.67468 -389.67468 0.62429617 0.89763002 1.2183441 -0.24308564 -389.67468 0 66100 -389.67468 -389.67468 0.42193889 -0.053098738 0.32862289 0.99029252 -389.67468 0 66200 -389.67468 -389.67468 0.38137154 0.29837869 0.22159957 0.62413635 -389.67468 0 66300 -389.67468 -389.67468 0.14194587 0.41060792 -0.71748329 0.73271298 -389.67468 0 66339 -389.67468 -389.67468 0.002642248 0.0071366082 -0.0017994372 0.002589573 -389.67468 0 Loop time of 0.300265 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 = -389.674642876 -389.674678203 -389.674678203 Force two-norm initial, final = 0.0750825 1.00234e-05 Force max component initial, final = 0.0585907 8.615e-06 Final line search alpha, max atom move = 1 8.615e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25664 | 0.25664 | 0.25664 | 0.0 | 85.47 Neigh | 0.0066903 | 0.0066903 | 0.0066903 | 0.0 | 2.23 Comm | 0.0088789 | 0.0088789 | 0.0088789 | 0.0 | 2.96 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.12 Other | | 0.02764 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 66339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66339 -389.66904 -389.66904 29.242557 6.694374 32.33024 48.703057 -389.66904 0 66400 -389.66908 -389.66908 -0.8084193 0.098207055 -0.90245577 -1.6210092 -389.66908 0 66500 -389.66908 -389.66908 0.032874518 0.82253427 -0.80994581 0.086035096 -389.66908 0 66600 -389.66908 -389.66908 0.47605092 0.94512055 0.8050499 -0.32201769 -389.66908 0 66700 -389.66908 -389.66908 0.007176079 -0.13517799 0.10503938 0.051666844 -389.66908 0 66800 -389.66908 -389.66908 0.00016975247 0.0005833689 3.6238295e-05 -0.00011034977 -389.66908 0 66900 -389.66908 -389.66908 -5.2337466e-05 -6.6147625e-05 -4.9581061e-05 -4.1283713e-05 -389.66908 0 67000 -389.66908 -389.66908 -1.41462e-09 -2.4116069e-08 3.3801238e-10 1.9534197e-08 -389.66908 0 67085 -389.66908 -389.66908 1.4405147e-08 -3.4962735e-09 1.494575e-08 3.1765965e-08 -389.66908 0 Loop time of 0.546205 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 = -389.669044675 -389.66907937 -389.66907937 Force two-norm initial, final = 0.0748293 4.26931e-11 Force max component initial, final = 0.0587923 3.8347e-11 Final line search alpha, max atom move = 1 3.8347e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47176 | 0.47176 | 0.47176 | 0.0 | 86.37 Neigh | 0.005466 | 0.005466 | 0.005466 | 0.0 | 1.00 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 2.93 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.13 Other | | 0.05209 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 67085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67085 -389.66376 -389.66376 30.03667 10.124397 31.285698 48.699915 -389.66376 0 67100 -389.66379 -389.66379 -4.8298334 -5.30613 -5.1149271 -4.0684431 -389.66379 0 67200 -389.66379 -389.66379 -0.1460136 -0.020110025 -0.3182209 -0.099709866 -389.66379 0 67300 -389.66379 -389.66379 -0.48224385 -0.31667394 -0.84832064 -0.28173695 -389.66379 0 67400 -389.66379 -389.66379 -0.052885167 -0.069142667 -0.02421532 -0.065297513 -389.66379 0 67467 -389.66379 -389.66379 -0.0022309485 -0.0050990603 2.0685509e-05 -0.0016144707 -389.66379 0 Loop time of 0.273674 on 1 procs for 382 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.663756298 -389.663790149 -389.663790149 Force two-norm initial, final = 0.0746204 8.45234e-06 Force max component initial, final = 0.0587905 6.15576e-06 Final line search alpha, max atom move = 1 6.15576e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23492 | 0.23492 | 0.23492 | 0.0 | 85.84 Neigh | 0.0046935 | 0.0046935 | 0.0046935 | 0.0 | 1.71 Comm | 0.0080128 | 0.0080128 | 0.0080128 | 0.0 | 2.93 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.13 Other | | 0.02561 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 67467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67467 -389.6588 -389.6588 30.624371 13.223299 30.186817 48.462997 -389.6588 0 67500 -389.65883 -389.65883 1.334793 1.724875 1.2752286 1.0042753 -389.65883 0 67600 -389.65883 -389.65883 0.077077214 -0.14859742 0.042858615 0.33697045 -389.65883 0 67700 -389.65883 -389.65883 0.34114529 0.87337432 -0.11537741 0.26543896 -389.65883 0 67800 -389.65883 -389.65883 0.080580145 0.2676409 -0.017383214 -0.0085172453 -389.65883 0 67900 -389.65883 -389.65883 -0.0033129518 -0.0037109867 -0.0025786706 -0.003649198 -389.65883 0 67919 -389.65883 -389.65883 0.0092423353 -0.013071439 -0.006198666 0.046997111 -389.65883 0 Loop time of 0.36362 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 = -389.658801676 -389.658834447 -389.658834447 Force two-norm initial, final = 0.0742963 5.97632e-05 Force max component initial, final = 0.0585066 5.67377e-05 Final line search alpha, max atom move = 1 5.67377e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31298 | 0.31298 | 0.31298 | 0.0 | 86.07 Neigh | 0.004482 | 0.004482 | 0.004482 | 0.0 | 1.23 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.13 Other | | 0.03502 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 67919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67919 -389.6542 -389.6542 30.957849 15.859826 29.012955 48.000767 -389.6542 0 68000 -389.65423 -389.65423 -0.13598196 -0.14933891 -0.40227712 0.14367017 -389.65423 0 68100 -389.65423 -389.65423 -0.083895202 0.028760121 0.21650289 -0.49694862 -389.65423 0 68200 -389.65423 -389.65423 -0.14278024 -0.059986449 -0.29423841 -0.07411586 -389.65423 0 68300 -389.65423 -389.65423 -0.0075152662 -0.0060823686 -0.0041237439 -0.012339686 -389.65423 0 68395 -389.65423 -389.65423 0.00023059809 -0.00036952468 0.00020444096 0.00085687797 -389.65423 0 Loop time of 0.347548 on 1 procs for 476 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 = -389.654201382 -389.654232798 -389.654232798 Force two-norm initial, final = 0.0737574 1.1603e-06 Force max component initial, final = 0.0579507 1.03451e-06 Final line search alpha, max atom move = 1 1.03451e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30015 | 0.30015 | 0.30015 | 0.0 | 86.36 Neigh | 0.0042889 | 0.0042889 | 0.0042889 | 0.0 | 1.23 Comm | 0.0099852 | 0.0099852 | 0.0099852 | 0.0 | 2.87 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.03264 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 68395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68395 -389.64997 -389.64997 30.943841 17.929281 27.7716 47.130641 -389.64997 0 68400 -389.64999 -389.64999 -23.46849 -29.155507 -20.392909 -20.857054 -389.64999 0 68500 -389.65 -389.65 1.7431276 1.4467759 1.0436858 2.7389211 -389.65 0 68600 -389.65 -389.65 0.3777747 0.71551409 0.16764178 0.25016823 -389.65 0 68700 -389.65 -389.65 0.25458089 0.020363529 0.51014785 0.23323129 -389.65 0 68800 -389.65 -389.65 -0.042099977 0.018901134 -0.078169468 -0.067031596 -389.65 0 68900 -389.65 -389.65 -4.7451426e-05 0.0011184619 -0.00048083845 -0.0007799777 -389.65 0 68906 -389.65 -389.65 -0.0012098583 -0.00069187195 -0.0017497782 -0.0011879247 -389.65 0 Loop time of 0.360753 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649972033 -389.650001833 -389.650001833 Force two-norm initial, final = 0.0727291 2.71332e-06 Force max component initial, final = 0.0569022 2.11263e-06 Final line search alpha, max atom move = 1 2.11263e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31259 | 0.31259 | 0.31259 | 0.0 | 86.65 Neigh | 0.0040092 | 0.0040092 | 0.0040092 | 0.0 | 1.11 Comm | 0.010387 | 0.010387 | 0.010387 | 0.0 | 2.88 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.12 Other | | 0.03324 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 68906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68906 -389.64613 -389.64613 30.575837 19.30084 26.448559 45.978113 -389.64613 0 69000 -389.64615 -389.64615 0.27424181 -0.10683048 0.45987964 0.46967628 -389.64615 0 69100 -389.64615 -389.64615 0.13430936 -0.11336749 0.26153798 0.25475758 -389.64615 0 69200 -389.64615 -389.64615 0.15046568 0.046469384 0.2443182 0.16060945 -389.64615 0 69221 -389.64615 -389.64615 -0.044597187 -0.033083316 -0.035780757 -0.064927488 -389.64615 0 Loop time of 0.253983 on 1 procs for 315 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 = -389.646125895 -389.646153806 -389.646153806 Force two-norm initial, final = 0.0712077 0.000146971 Force max component initial, final = 0.0555128 7.83929e-05 Final line search alpha, max atom move = 1 7.83929e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21647 | 0.21647 | 0.21647 | 0.0 | 85.23 Neigh | 0.0053139 | 0.0053139 | 0.0053139 | 0.0 | 2.09 Comm | 0.0075095 | 0.0075095 | 0.0075095 | 0.0 | 2.96 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.12 Other | | 0.0243 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 69221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69221 -389.64267 -389.64267 29.85069 20.069992 25.025352 44.456727 -389.64267 0 69300 -389.6427 -389.6427 -0.23717263 -0.62519464 -0.14456533 0.058242077 -389.6427 0 69400 -389.6427 -389.6427 -0.071972476 -0.05866684 -0.2228626 0.065612013 -389.6427 0 69500 -389.6427 -389.6427 -0.012966296 -0.0066393527 -0.028995892 -0.0032636435 -389.6427 0 69531 -389.6427 -389.6427 0.0008518914 0.0010085645 0.0010739187 0.00047319099 -389.6427 0 Loop time of 0.232668 on 1 procs for 310 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64267001 -389.642695887 -389.642695887 Force two-norm initial, final = 0.0690838 3.18545e-06 Force max component initial, final = 0.0536779 1.29671e-06 Final line search alpha, max atom move = 1 1.29671e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19785 | 0.19785 | 0.19785 | 0.0 | 85.04 Neigh | 0.0060208 | 0.0060208 | 0.0060208 | 0.0 | 2.59 Comm | 0.0069225 | 0.0069225 | 0.0069225 | 0.0 | 2.98 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.12 Other | | 0.02154 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 69531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69531 -389.63961 -389.63961 28.945804 20.452917 23.608056 42.77644 -389.63961 0 69600 -389.63963 -389.63963 -0.068879368 -0.025361441 -0.073771863 -0.1075048 -389.63963 0 69700 -389.63963 -389.63963 -0.0023907714 -0.010947878 0.016710287 -0.012934723 -389.63963 0 69800 -389.63963 -389.63963 0.0087748631 -0.00084140491 0.026136785 0.0010292094 -389.63963 0 69900 -389.63963 -389.63963 -0.0012827736 -0.010219092 -0.0052171127 0.011587884 -389.63963 0 70000 -389.63963 -389.63963 -1.0383799e-06 -1.6016239e-05 -1.384279e-05 2.6743889e-05 -389.63963 0 70100 -389.63963 -389.63963 -1.2841572e-08 -2.0709909e-08 -4.9173384e-09 -1.2897469e-08 -389.63963 0 70135 -389.63963 -389.63963 1.0058656e-08 4.8837736e-08 -1.5405161e-08 -3.2566064e-09 -389.63963 0 Loop time of 0.443093 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639605294 -389.639628859 -389.639628859 Force two-norm initial, final = 0.0666682 6.25346e-11 Force max component initial, final = 0.0516509 5.89708e-11 Final line search alpha, max atom move = 1 5.89708e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38298 | 0.38298 | 0.38298 | 0.0 | 86.43 Neigh | 0.0051785 | 0.0051785 | 0.0051785 | 0.0 | 1.17 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.90 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.12 Other | | 0.04144 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 70135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70135 -389.63693 -389.63693 27.709801 20.284994 22.097973 40.746436 -389.63693 0 70200 -389.63695 -389.63695 -2.1403012 -1.141716 -3.4821999 -1.7969877 -389.63695 0 70300 -389.63695 -389.63695 -0.0027118424 -0.0039791952 -0.0023930408 -0.0017632912 -389.63695 0 70350 -389.63695 -389.63695 -0.0089416698 -0.01114232 -0.0096342608 -0.0060484291 -389.63695 0 Loop time of 0.166995 on 1 procs for 215 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 = -389.636925531 -389.636946726 -389.636946726 Force two-norm initial, final = 0.0636367 2.10906e-05 Force max component initial, final = 0.0492014 1.34546e-05 Final line search alpha, max atom move = 1 1.34546e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14297 | 0.14297 | 0.14297 | 0.0 | 85.61 Neigh | 0.003058 | 0.003058 | 0.003058 | 0.0 | 1.83 Comm | 0.0047891 | 0.0047891 | 0.0047891 | 0.0 | 2.87 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.13 Other | | 0.01593 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70350 -389.63462 -389.63462 26.167795 19.548941 20.525911 38.428532 -389.63462 0 70400 -389.63464 -389.63464 0.23082431 -0.058228993 -0.025290996 0.77599292 -389.63464 0 70500 -389.63464 -389.63464 0.070838439 0.022943489 0.12469524 0.064876588 -389.63464 0 70582 -389.63464 -389.63464 0.0071898928 0.00095136608 0.020340806 0.00027750674 -389.63464 0 Loop time of 0.177116 on 1 procs for 232 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634618096 -389.634636841 -389.634636841 Force two-norm initial, final = 0.0600329 2.47753e-05 Force max component initial, final = 0.046404 2.45631e-05 Final line search alpha, max atom move = 1 2.45631e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15109 | 0.15109 | 0.15109 | 0.0 | 85.31 Neigh | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 2.28 Comm | 0.0051234 | 0.0051234 | 0.0051234 | 0.0 | 2.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.13 Other | | 0.01659 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 70582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70582 -389.63266 -389.63266 24.349375 18.271204 18.935918 35.841004 -389.63266 0 70600 -389.63268 -389.63268 -2.1854841 0.014298434 -2.3316438 -4.2391069 -389.63268 0 70700 -389.63268 -389.63268 0.23547108 0.115758 0.35412973 0.23652551 -389.63268 0 70800 -389.63268 -389.63268 0.001537964 0.0029649374 -0.00018268741 0.001831642 -389.63268 0 70900 -389.63268 -389.63268 2.8551571e-05 2.6096719e-05 -1.0047329e-05 6.9605322e-05 -389.63268 0 71000 -389.63268 -389.63268 5.2161466e-07 -9.6764572e-07 2.048958e-06 4.8353174e-07 -389.63268 0 71100 -389.63268 -389.63268 -9.2051775e-11 1.6620013e-09 -7.742031e-09 5.8038744e-09 -389.63268 0 71145 -389.63268 -389.63268 5.4544278e-10 -1.7331407e-10 5.0640787e-09 -3.2544363e-09 -389.63268 0 Loop time of 0.41953 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 = -389.632663982 -389.632680272 -389.632680272 Force two-norm initial, final = 0.0558981 1.01475e-11 Force max component initial, final = 0.0432808 6.11545e-12 Final line search alpha, max atom move = 1 6.11545e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36382 | 0.36382 | 0.36382 | 0.0 | 86.72 Neigh | 0.0032175 | 0.0032175 | 0.0032175 | 0.0 | 0.77 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 2.88 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.12 Other | | 0.03977 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71145 -389.63104 -389.63104 22.243101 16.476786 17.253411 32.999106 -389.63104 0 71200 -389.63105 -389.63105 -0.23985945 -0.59040849 0.39287341 -0.52204328 -389.63105 0 71300 -389.63105 -389.63105 -0.067636764 -0.028870993 -0.16422957 -0.0098097286 -389.63105 0 71400 -389.63105 -389.63105 -0.0023406183 -0.0038355173 -0.0022953387 -0.000890999 -389.63105 0 71500 -389.63105 -389.63105 -6.7444285e-06 -7.8638442e-06 -7.5388603e-06 -4.8305811e-06 -389.63105 0 71600 -389.63105 -389.63105 1.2436861e-06 1.3010079e-06 1.5850752e-06 8.4497523e-07 -389.63105 0 71638 -389.63105 -389.63105 -7.0434909e-10 -2.970645e-10 2.077745e-10 -2.0237573e-09 -389.63105 0 Loop time of 0.37883 on 1 procs for 493 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.631038561 -389.631052434 -389.631052434 Force two-norm initial, final = 0.0512201 1.74836e-11 Force max component initial, final = 0.0398501 4.53859e-12 Final line search alpha, max atom move = 1 4.53859e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 86.41 Neigh | 0.0031991 | 0.0031991 | 0.0031991 | 0.0 | 0.84 Comm | 0.011051 | 0.011051 | 0.011051 | 0.0 | 2.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03668 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71638 -389.62971 -389.62971 19.938419 14.289185 15.569425 29.956648 -389.62971 0 71700 -389.62972 -389.62972 -0.18296693 -0.94614904 0.059954623 0.33729363 -389.62972 0 71800 -389.62972 -389.62972 -0.060626779 -0.23955485 0.14159615 -0.083921636 -389.62972 0 71900 -389.62972 -389.62972 -0.031906563 -0.19463277 0.043087727 0.055825354 -389.62972 0 72000 -389.62972 -389.62972 0.0048060181 0.0019102188 0.0084938659 0.0040139696 -389.62972 0 72100 -389.62972 -389.62972 -1.4853592e-05 -1.5872915e-05 -5.2392534e-05 2.3704673e-05 -389.62972 0 72200 -389.62972 -389.62972 -1.5680015e-06 -1.4403312e-06 -1.6770425e-06 -1.586631e-06 -389.62972 0 72300 -389.62972 -389.62972 9.3262707e-10 4.8821938e-08 -4.7254717e-09 -4.1298585e-08 -389.62972 0 72369 -389.62972 -389.62972 -4.1029816e-09 -5.5592643e-09 -4.7006389e-09 -2.0490414e-09 -389.62972 0 Loop time of 0.543587 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 = -389.629712397 -389.629723965 -389.629723965 Force two-norm initial, final = 0.0461661 1.05869e-11 Force max component initial, final = 0.0361769 6.71369e-12 Final line search alpha, max atom move = 1 6.71369e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47168 | 0.47168 | 0.47168 | 0.0 | 86.77 Neigh | 0.0038087 | 0.0038087 | 0.0038087 | 0.0 | 0.70 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 2.93 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.04 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.13 Other | | 0.05128 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72369 -389.62865 -389.62865 17.488304 11.838661 13.874092 26.752158 -389.62865 0 72400 -389.62866 -389.62866 -0.39842074 -0.78700648 0.32828983 -0.73654558 -389.62866 0 72500 -389.62866 -389.62866 -0.020585263 -0.06506465 0.010629123 -0.0073202622 -389.62866 0 72600 -389.62866 -389.62866 -0.0346233 -0.048708392 -0.040817387 -0.014344123 -389.62866 0 72700 -389.62866 -389.62866 -0.0046873591 0.00023524704 -0.02184477 0.007547446 -389.62866 0 72800 -389.62866 -389.62866 -0.00027977745 1.3692666e-06 -0.0006027832 -0.00023791841 -389.62866 0 72879 -389.62866 -389.62866 -6.785108e-10 4.3892704e-08 2.2920381e-08 -6.8848618e-08 -389.62866 0 Loop time of 0.38435 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 = -389.628652369 -389.628661805 -389.628661805 Force two-norm initial, final = 0.04085 1.83515e-10 Force max component initial, final = 0.0323078 8.3147e-11 Final line search alpha, max atom move = 1 8.3147e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33342 | 0.33342 | 0.33342 | 0.0 | 86.75 Neigh | 0.003011 | 0.003011 | 0.003011 | 0.0 | 0.78 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 2.85 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.12 Other | | 0.03642 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72879 -389.62782 -389.62782 14.960534 9.2778482 12.177181 23.426574 -389.62782 0 72900 -389.62783 -389.62783 -2.3464858 -2.5121745 -4.3635422 -0.16374078 -389.62783 0 73000 -389.62783 -389.62783 -0.092724452 -0.0040505328 -0.23942682 -0.034696 -389.62783 0 73100 -389.62783 -389.62783 -0.02158499 -0.025234436 -0.0014635256 -0.038057007 -389.62783 0 73128 -389.62783 -389.62783 -0.030678073 -0.026584166 -0.063009784 -0.0024402694 -389.62783 0 Loop time of 0.189237 on 1 procs for 249 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 = -389.627822907 -389.627830432 -389.627830432 Force two-norm initial, final = 0.0354105 8.3527e-05 Force max component initial, final = 0.0282921 7.60977e-05 Final line search alpha, max atom move = 1 7.60977e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16296 | 0.16296 | 0.16296 | 0.0 | 86.11 Neigh | 0.00265 | 0.00265 | 0.00265 | 0.0 | 1.40 Comm | 0.0054519 | 0.0054519 | 0.0054519 | 0.0 | 2.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.12 Other | | 0.01789 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 73128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73128 -389.62719 -389.62719 12.406103 6.7504188 10.436417 20.031472 -389.62719 0 73200 -389.62719 -389.62719 0.11351303 0.30756117 0.39937525 -0.36639734 -389.62719 0 73300 -389.62719 -389.62719 0.000930824 -0.028906768 0.015318435 0.016380804 -389.62719 0 73400 -389.62719 -389.62719 0.00048100725 0.0014971712 -0.0016001973 0.0015460478 -389.62719 0 73445 -389.62719 -389.62719 0.00038112739 0.00066739259 0.0004636406 1.2348965e-05 -389.62719 0 Loop time of 0.240351 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.627187332 -389.627193204 -389.627193204 Force two-norm initial, final = 0.0299629 1.43558e-06 Force max component initial, final = 0.0241923 8.06026e-07 Final line search alpha, max atom move = 1 8.06026e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20607 | 0.20607 | 0.20607 | 0.0 | 85.74 Neigh | 0.0038741 | 0.0038741 | 0.0038741 | 0.0 | 1.61 Comm | 0.0070369 | 0.0070369 | 0.0070369 | 0.0 | 2.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.13 Other | | 0.02299 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 73445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73445 -389.62671 -389.62671 9.996796 4.4978748 8.8593929 16.63312 -389.62671 0 73500 -389.62671 -389.62671 0.024230162 0.093076798 0.049571723 -0.069958034 -389.62671 0 73600 -389.62671 -389.62671 -0.0074176129 -0.0013700005 0.079953598 -0.10083644 -389.62671 0 73700 -389.62671 -389.62671 -0.00023716801 -4.1350143e-05 -0.00034948278 -0.00032067111 -389.62671 0 73800 -389.62671 -389.62671 -1.4010563e-05 -1.4960276e-05 -1.4228931e-05 -1.2842481e-05 -389.62671 0 73900 -389.62671 -389.62671 1.1132022e-08 2.1026829e-08 4.0663146e-09 8.3029213e-09 -389.62671 0 73950 -389.62671 -389.62671 3.1095326e-09 4.7466871e-09 4.6579244e-09 -7.6013801e-11 -389.62671 0 Loop time of 0.391626 on 1 procs for 505 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 = -389.626709251 -389.62671374 -389.62671374 Force two-norm initial, final = 0.0247844 2.5207e-11 Force max component initial, final = 0.0200883 5.95656e-12 Final line search alpha, max atom move = 1 5.95656e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33937 | 0.33937 | 0.33937 | 0.0 | 86.66 Neigh | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 0.54 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 2.87 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.13 Other | | 0.03831 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73950 -389.62635 -389.62635 7.7308277 2.5906247 7.2710169 13.330842 -389.62635 0 74000 -389.62636 -389.62636 0.029241246 0.15486904 -0.064853042 -0.0022922606 -389.62636 0 74100 -389.62636 -389.62636 -0.043358105 -0.029197585 -0.029723487 -0.071153244 -389.62636 0 74200 -389.62636 -389.62636 -0.039859185 -0.081648125 -0.021221228 -0.016708203 -389.62636 0 74272 -389.62636 -389.62636 -0.0009974463 0.0036909023 -0.0084953093 0.0018120681 -389.62636 0 Loop time of 0.233675 on 1 procs for 322 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 = -389.626353992 -389.626357375 -389.626357375 Force two-norm initial, final = 0.0199057 1.52719e-05 Force max component initial, final = 0.0161002 1.02602e-05 Final line search alpha, max atom move = 1 1.02602e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20302 | 0.20302 | 0.20302 | 0.0 | 86.88 Neigh | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.82 Comm | 0.0067203 | 0.0067203 | 0.0067203 | 0.0 | 2.88 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.12 Other | | 0.02167 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74272 -389.62609 -389.62609 5.6825703 1.1443233 5.7326871 10.170701 -389.62609 0 74300 -389.62609 -389.62609 0.032399939 0.19545321 -0.098858898 0.0006055101 -389.62609 0 74400 -389.62609 -389.62609 -0.047284465 -0.13403426 -0.0095344181 0.0017152865 -389.62609 0 74500 -389.62609 -389.62609 -0.078738624 -0.029297703 -0.12893577 -0.077982399 -389.62609 0 74600 -389.62609 -389.62609 -0.0025926961 -0.00094311501 -0.0032451886 -0.0035897847 -389.62609 0 74700 -389.62609 -389.62609 9.67118e-07 -1.4203987e-05 -1.0037915e-05 2.7143256e-05 -389.62609 0 74800 -389.62609 -389.62609 5.0495809e-08 9.4207e-08 5.8917781e-10 5.6691249e-08 -389.62609 0 74826 -389.62609 -389.62609 2.8308091e-08 4.5292688e-08 3.1419235e-08 8.2123515e-09 -389.62609 0 Loop time of 0.407165 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 = -389.626090037 -389.626092568 -389.626092568 Force two-norm initial, final = 0.0154228 6.91724e-11 Force max component initial, final = 0.0122837 5.47025e-11 Final line search alpha, max atom move = 1 5.47025e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 86.98 Neigh | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.40 Comm | 0.011614 | 0.011614 | 0.011614 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.0392 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74826 -389.62589 -389.62589 3.8665018 0.1740992 4.2691391 7.1562672 -389.62589 0 74900 -389.62589 -389.62589 -0.15119369 -0.56290385 0.020395162 0.088927613 -389.62589 0 75000 -389.62589 -389.62589 -0.044531595 -0.10191521 0.054494435 -0.086174009 -389.62589 0 75100 -389.62589 -389.62589 -0.025223789 -0.030751001 0.0012412548 -0.046161619 -389.62589 0 75200 -389.62589 -389.62589 6.5500002e-05 0.00032542323 -0.00014559559 1.6672361e-05 -389.62589 0 75300 -389.62589 -389.62589 1.4760616e-07 2.807594e-07 9.3007219e-08 6.905185e-08 -389.62589 0 75385 -389.62589 -389.62589 6.0524309e-09 -1.5859724e-09 1.4455618e-08 5.2876472e-09 -389.62589 0 Loop time of 0.404412 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 = -389.625890093 -389.625892005 -389.625892005 Force two-norm initial, final = 0.011348 1.94967e-11 Force max component initial, final = 0.00864303 1.74589e-11 Final line search alpha, max atom move = 1 1.74589e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 87.25 Neigh | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.32 Comm | 0.011586 | 0.011586 | 0.011586 | 0.0 | 2.86 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.13 Other | | 0.03809 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75385 -389.62573 -389.62573 2.259867 -0.34661577 2.8486536 4.2775632 -389.62573 0 75400 -389.62573 -389.62573 1.859697 1.8084748 0.41502896 3.3555872 -389.62573 0 75500 -389.62573 -389.62573 -0.04896106 0.028428036 -0.11526705 -0.060044167 -389.62573 0 75600 -389.62573 -389.62573 -0.0002270249 -0.0003390165 -0.0001308905 -0.00021116769 -389.62573 0 75700 -389.62573 -389.62573 -3.3025846e-06 -1.2282496e-07 -7.9290063e-06 -1.8559226e-06 -389.62573 0 75800 -389.62573 -389.62573 1.4646606e-07 3.2690057e-07 1.1790086e-07 -5.4032567e-09 -389.62573 0 75868 -389.62573 -389.62573 2.2579895e-08 2.0020686e-08 2.8800285e-08 1.8918714e-08 -389.62573 0 Loop time of 0.348562 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625732034 -389.625733523 -389.625733523 Force two-norm initial, final = 0.00770657 5.62986e-11 Force max component initial, final = 0.00516627 3.47839e-11 Final line search alpha, max atom move = 1 3.47839e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30475 | 0.30475 | 0.30475 | 0.0 | 87.43 Neigh | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.18 Comm | 0.0099635 | 0.0099635 | 0.0099635 | 0.0 | 2.86 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.12 Other | | 0.03272 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75868 -389.6256 -389.6256 0.82388582 -0.5056833 1.4693309 1.5080098 -389.6256 0 75900 -389.6256 -389.6256 0.56112059 0.37429816 0.91861881 0.3904448 -389.6256 0 76000 -389.6256 -389.6256 -0.11430133 -0.010574954 -0.081413461 -0.25091557 -389.6256 0 76100 -389.6256 -389.6256 -0.037360775 -0.10117943 -0.1195198 0.1086169 -389.6256 0 76108 -389.6256 -389.6256 0.086149945 0.0010345814 0.12444135 0.13297391 -389.6256 0 Loop time of 0.176107 on 1 procs for 240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625599597 -389.625600837 -389.625600837 Force two-norm initial, final = 0.00483444 0.00022647 Force max component initial, final = 0.00182132 0.000160601 Final line search alpha, max atom move = 1 0.000160601 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15291 | 0.15291 | 0.15291 | 0.0 | 86.83 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.45 Comm | 0.005044 | 0.005044 | 0.005044 | 0.0 | 2.86 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.13 Other | | 0.01707 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 76108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76108 -389.62548 -389.62548 -0.41813602 -0.4339425 0.23994599 -1.0604116 -389.62548 0 76200 -389.62548 -389.62548 -0.0064158679 0.19661752 -0.074559755 -0.14130537 -389.62548 0 76300 -389.62548 -389.62548 -0.00032998828 0.011918998 0.0061419937 -0.019050957 -389.62548 0 76400 -389.62548 -389.62548 -0.00035357475 -0.0008329875 0.00068870595 -0.00091644271 -389.62548 0 76500 -389.62548 -389.62548 -7.3218525e-08 8.1403319e-08 -4.211381e-07 1.2007921e-07 -389.62548 0 76600 -389.62548 -389.62548 9.0561891e-08 -4.1183843e-09 1.999055e-07 7.5898555e-08 -389.62548 0 76621 -389.62548 -389.62548 -1.4868988e-07 -2.0542983e-07 -6.3470966e-08 -1.7716883e-07 -389.62548 0 Loop time of 0.361663 on 1 procs for 513 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 = -389.625482928 -389.625484077 -389.625484077 Force two-norm initial, final = 0.00409099 3.41848e-10 Force max component initial, final = 0.00128072 2.4811e-10 Final line search alpha, max atom move = 1 2.4811e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31659 | 0.31659 | 0.31659 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010292 | 0.010292 | 0.010292 | 0.0 | 2.85 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03424 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76621 -389.62538 -389.62538 -1.7929127 -0.28368802 -1.2284464 -3.8666035 -389.62538 0 76700 -389.62538 -389.62538 -0.13491595 -0.16947562 -0.12753957 -0.10773267 -389.62538 0 76800 -389.62538 -389.62538 -0.010041335 -0.024065726 0.013679253 -0.019737531 -389.62538 0 76875 -389.62538 -389.62538 -0.01314874 -0.048630934 0.045872343 -0.03668763 -389.62538 0 Loop time of 0.191068 on 1 procs for 254 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 = -389.62537889 -389.625380095 -389.625380095 Force two-norm initial, final = 0.00626786 9.62973e-05 Force max component initial, final = 0.00466992 5.87342e-05 Final line search alpha, max atom move = 1 5.87342e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16631 | 0.16631 | 0.16631 | 0.0 | 87.04 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.34 Comm | 0.0055273 | 0.0055273 | 0.0055273 | 0.0 | 2.89 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.11 Other | | 0.01832 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 76875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76875 -389.62529 -389.62529 -3.1358918 -0.27004279 -2.5365893 -6.6010432 -389.62529 0 76900 -389.62529 -389.62529 0.44106358 1.6256043 -1.8448864 1.5424728 -389.62529 0 77000 -389.62529 -389.62529 0.032391944 -0.015342856 -0.017065155 0.12958384 -389.62529 0 77100 -389.62529 -389.62529 0.041628309 -0.020164822 0.15525885 -0.010209103 -389.62529 0 77200 -389.62529 -389.62529 0.0069529534 0.0015670566 0.012416807 0.0068749967 -389.62529 0 77300 -389.62529 -389.62529 -0.0013085828 -0.0018840024 -0.0048895606 0.0028478148 -389.62529 0 77400 -389.62529 -389.62529 2.7093376e-06 1.3155463e-06 4.4840104e-06 2.328456e-06 -389.62529 0 77500 -389.62529 -389.62529 6.8027409e-10 3.9143522e-09 1.6878842e-09 -3.5614141e-09 -389.62529 0 77548 -389.62529 -389.62529 -7.2318687e-10 -1.1461921e-09 -4.90214e-10 -5.3315454e-10 -389.62529 0 Loop time of 0.507724 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 = -389.625291172 -389.625292587 -389.625292587 Force two-norm initial, final = 0.00953098 2.71598e-12 Force max component initial, final = 0.00797243 1.38431e-12 Final line search alpha, max atom move = 1 1.38431e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44176 | 0.44176 | 0.44176 | 0.0 | 87.01 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.25 Comm | 0.014621 | 0.014621 | 0.014621 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.13 Other | | 0.04928 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77548 -389.62523 -389.62523 -4.5617119 -0.39653906 -3.9620646 -9.326532 -389.62523 0 77600 -389.62523 -389.62523 -0.14147935 0.06893873 -0.30922673 -0.18415006 -389.62523 0 77700 -389.62523 -389.62523 -0.0019746936 -0.0024828737 0.0010191004 -0.0044603076 -389.62523 0 77767 -389.62523 -389.62523 0.0023553974 -8.0184642e-05 0.0054761936 0.0016701831 -389.62523 0 Loop time of 0.171004 on 1 procs for 219 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 = -389.625230192 -389.625231973 -389.625231973 Force two-norm initial, final = 0.0131486 6.93984e-06 Force max component initial, final = 0.0112641 6.61381e-06 Final line search alpha, max atom move = 1 6.61381e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14719 | 0.14719 | 0.14719 | 0.0 | 86.07 Neigh | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 1.13 Comm | 0.005034 | 0.005034 | 0.005034 | 0.0 | 2.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.12 Other | | 0.01661 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77767 -389.62521 -389.62521 -6.1688659 -0.93797483 -5.3765366 -12.192086 -389.62521 0 77800 -389.62522 -389.62522 0.039610906 -0.034808501 0.010337556 0.14330366 -389.62522 0 77900 -389.62522 -389.62522 0.104418 0.097841379 0.052360191 0.16305244 -389.62522 0 78000 -389.62522 -389.62522 -0.016833188 -0.041263018 -0.032270148 0.023033603 -389.62522 0 78100 -389.62522 -389.62522 -0.0046633592 0.0030934159 -0.002842087 -0.014241407 -389.62522 0 78200 -389.62522 -389.62522 -1.9625721e-05 -0.00069422302 -0.00041955998 0.0010549058 -389.62522 0 78300 -389.62522 -389.62522 1.4288229e-06 1.3775474e-06 1.8730204e-06 1.0359011e-06 -389.62522 0 78387 -389.62522 -389.62522 4.5828284e-10 4.7761593e-09 -4.8491333e-10 -2.9163975e-09 -389.62522 0 Loop time of 0.434876 on 1 procs for 620 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625212755 -389.625215087 -389.625215087 Force two-norm initial, final = 0.017054 8.4589e-12 Force max component initial, final = 0.0147248 5.7683e-12 Final line search alpha, max atom move = 1 5.7683e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 87.19 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.45 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 2.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.04075 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78387 -389.62526 -389.62526 -7.9826338 -1.9205551 -6.8515965 -15.17575 -389.62526 0 78400 -389.62526 -389.62526 4.7864123 7.4335894 3.1722861 3.7533614 -389.62526 0 78500 -389.62526 -389.62526 -0.67817552 -0.7551516 -0.37522339 -0.90415158 -389.62526 0 78600 -389.62526 -389.62526 -0.0070873489 -0.17612308 -0.12166076 0.27652179 -389.62526 0 78700 -389.62526 -389.62526 0.011723221 0.098283635 -0.15139991 0.088285936 -389.62526 0 78800 -389.62526 -389.62526 0.00079099145 0.00095653796 0.00070714582 0.00070929057 -389.62526 0 78900 -389.62526 -389.62526 1.6499987e-06 -5.3141804e-07 3.3038287e-05 -2.7556873e-05 -389.62526 0 79000 -389.62526 -389.62526 2.6205422e-07 -2.5805671e-08 -1.2515742e-07 9.3712574e-07 -389.62526 0 79100 -389.62526 -389.62526 1.2480854e-09 8.9013354e-11 2.3887081e-09 1.2665346e-09 -389.62526 0 79101 -389.62526 -389.62526 1.5212184e-08 7.4304605e-08 -4.0707251e-08 1.2039197e-08 -389.62526 0 Loop time of 0.508961 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625261541 -389.62526463 -389.62526463 Force two-norm initial, final = 0.0212368 1.03564e-10 Force max component initial, final = 0.0183282 8.97387e-11 Final line search alpha, max atom move = 1 8.97387e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44361 | 0.44361 | 0.44361 | 0.0 | 87.16 Neigh | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.50 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 2.84 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.04753 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79101 -389.6254 -389.6254 -9.9755556 -3.3442207 -8.3697293 -18.212717 -389.6254 0 79200 -389.62541 -389.62541 0.0074695184 0.047811753 -0.028483153 0.003079955 -389.62541 0 79300 -389.62541 -389.62541 -0.010579583 -0.0001480042 -0.0026812727 -0.028909471 -389.62541 0 79400 -389.62541 -389.62541 -0.0051419223 -0.011948083 -0.0030057198 -0.00047196372 -389.62541 0 79500 -389.62541 -389.62541 2.587448e-05 3.8492526e-05 1.3894424e-05 2.5236491e-05 -389.62541 0 79600 -389.62541 -389.62541 -1.9419161e-07 2.7505983e-07 2.4560834e-08 -8.8219548e-07 -389.62541 0 79700 -389.62541 -389.62541 -9.7647876e-09 -1.3315552e-08 -5.7208067e-09 -1.0258004e-08 -389.62541 0 79748 -389.62541 -389.62541 -1.1917258e-08 -2.0940868e-08 -2.7122281e-09 -1.2098679e-08 -389.62541 0 Loop time of 0.470884 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 = -389.625404222 -389.625408297 -389.625408297 Force two-norm initial, final = 0.0256418 3.00762e-11 Force max component initial, final = 0.0219957 2.52903e-11 Final line search alpha, max atom move = 1 2.52903e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 86.72 Neigh | 0.0036044 | 0.0036044 | 0.0036044 | 0.0 | 0.77 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 2.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.13 Other | | 0.04453 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79748 -389.62567 -389.62567 -12.128986 -5.1747694 -9.9362575 -21.275931 -389.62567 0 79800 -389.62568 -389.62568 -0.70021271 -1.5176607 0.32570531 -0.90868275 -389.62568 0 79900 -389.62568 -389.62568 -0.17101628 -0.48507698 0.013356227 -0.041328088 -389.62568 0 80000 -389.62568 -389.62568 -0.11008268 -0.17842099 -0.27100912 0.11918208 -389.62568 0 80100 -389.62568 -389.62568 -0.010590494 0.015661893 -0.044420923 -0.0030124511 -389.62568 0 80200 -389.62568 -389.62568 -7.2396202e-06 -1.2656598e-05 -1.050813e-05 1.445867e-06 -389.62568 0 80300 -389.62568 -389.62568 -1.7459994e-08 -1.5526437e-07 9.1623215e-08 1.1261176e-08 -389.62568 0 80399 -389.62568 -389.62568 3.1126765e-09 -4.4394728e-09 -2.4850879e-08 3.8628381e-08 -389.62568 0 Loop time of 0.46976 on 1 procs for 651 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 = -389.625672359 -389.625677662 -389.625677662 Force two-norm initial, final = 0.0302659 5.7234e-11 Force max component initial, final = 0.0256949 4.66512e-11 Final line search alpha, max atom move = 1 4.66512e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40928 | 0.40928 | 0.40928 | 0.0 | 87.12 Neigh | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.41 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 2.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04434 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80399 -389.6261 -389.6261 -14.411603 -7.3389226 -11.546928 -24.348958 -389.6261 0 80400 -389.6261 -389.6261 2.2126114 5.0531269 3.3141052 -1.729398 -389.6261 0 80500 -389.62611 -389.62611 -0.066632292 -0.66597563 0.73953507 -0.27345632 -389.62611 0 80600 -389.62611 -389.62611 0.15820132 0.24202513 0.17387129 0.058707545 -389.62611 0 80700 -389.62611 -389.62611 0.2401033 0.32017028 0.055570437 0.3445692 -389.62611 0 80800 -389.62611 -389.62611 0.0015669645 -0.0023436391 -8.1581058e-05 0.0071261138 -389.62611 0 80900 -389.62611 -389.62611 6.0728909e-05 3.0716076e-05 9.868424e-05 5.2786411e-05 -389.62611 0 81000 -389.62611 -389.62611 1.7873497e-08 2.2383973e-08 1.1291089e-08 1.9945429e-08 -389.62611 0 81066 -389.62611 -389.62611 -5.8191912e-09 -4.4982031e-09 2.6257317e-08 -3.9216687e-08 -389.62611 0 Loop time of 0.472521 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626100265 -389.626107049 -389.626107049 Force two-norm initial, final = 0.035096 5.98094e-11 Force max component initial, final = 0.0294056 4.73608e-11 Final line search alpha, max atom move = 1 4.73608e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41197 | 0.41197 | 0.41197 | 0.0 | 87.18 Neigh | 0.0025229 | 0.0025229 | 0.0025229 | 0.0 | 0.53 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 2.85 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04387 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81066 -389.62672 -389.62672 -16.76769 -9.7151914 -13.189143 -27.398736 -389.62672 0 81100 -389.62673 -389.62673 -3.7345155 -5.2563955 -7.7038953 1.7567444 -389.62673 0 81200 -389.62673 -389.62673 -0.17661602 -0.29278905 -0.16554709 -0.071511929 -389.62673 0 81300 -389.62673 -389.62673 -0.034340124 0.060226238 -0.010013513 -0.1532331 -389.62673 0 81400 -389.62673 -389.62673 -0.0017014376 -0.014322541 -0.012692189 0.021910417 -389.62673 0 81500 -389.62673 -389.62673 0.00054221522 0.0023581676 -0.00089924486 0.00016772292 -389.62673 0 81600 -389.62673 -389.62673 1.1442e-07 2.5701292e-06 -2.2771665e-06 5.029736e-08 -389.62673 0 81700 -389.62673 -389.62673 -1.8907992e-09 -3.9528942e-09 7.9308233e-09 -9.6503267e-09 -389.62673 0 81800 -389.62673 -389.62673 1.615931e-08 1.3023636e-08 3.4651059e-08 8.0323361e-10 -389.62673 0 81850 -389.62673 -389.62673 3.3341538e-10 -1.0469936e-08 2.4464372e-09 9.023745e-09 -389.62673 0 Loop time of 0.58586 on 1 procs for 784 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 = -389.626723758 -389.626732272 -389.626732272 Force two-norm initial, final = 0.0400651 2.06207e-11 Force max component initial, final = 0.0330881 1.26438e-11 Final line search alpha, max atom move = 1 1.26438e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50926 | 0.50926 | 0.50926 | 0.0 | 86.93 Neigh | 0.002275 | 0.002275 | 0.002275 | 0.0 | 0.39 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 2.85 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.12 Other | | 0.05675 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81850 -389.62758 -389.62758 -19.122378 -12.147138 -14.843635 -30.37636 -389.62758 0 81900 -389.62759 -389.62759 0.43535734 -0.89374366 1.4077083 0.79210736 -389.62759 0 82000 -389.62759 -389.62759 0.064184283 -0.093262717 0.11630992 0.16950565 -389.62759 0 82100 -389.62759 -389.62759 0.010625283 -0.0087179159 0.0080702673 0.032523499 -389.62759 0 82184 -389.62759 -389.62759 0.0063885706 0.022437881 -0.008360099 0.0050879303 -389.62759 0 Loop time of 0.247822 on 1 procs for 334 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.627578811 -389.627589285 -389.627589285 Force two-norm initial, final = 0.0450528 3.08351e-05 Force max component initial, final = 0.0366833 2.70961e-05 Final line search alpha, max atom move = 1 2.70961e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21345 | 0.21345 | 0.21345 | 0.0 | 86.13 Neigh | 0.003648 | 0.003648 | 0.003648 | 0.0 | 1.47 Comm | 0.0071588 | 0.0071588 | 0.0071588 | 0.0 | 2.89 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.12 Other | | 0.0232 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 82184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82184 -389.6287 -389.6287 -21.399604 -14.454479 -16.508946 -33.235388 -389.6287 0 82200 -389.62871 -389.62871 -8.5737244 -9.0323291 -11.576355 -5.112489 -389.62871 0 82300 -389.62871 -389.62871 -0.081707094 0.064485128 0.0036964878 -0.3133029 -389.62871 0 82400 -389.62871 -389.62871 -0.074303111 -0.071504113 -0.11315565 -0.038249566 -389.62871 0 82500 -389.62871 -389.62871 -0.018315139 0.0030633 -0.058693781 0.00068506275 -389.62871 0 82600 -389.62871 -389.62871 -0.011297942 -0.0087685724 -0.0064669323 -0.018658321 -389.62871 0 82700 -389.62871 -389.62871 -1.857321e-06 -2.1408047e-06 -5.1824555e-07 -2.9129127e-06 -389.62871 0 82800 -389.62871 -389.62871 -2.2918103e-08 1.649952e-07 1.7905173e-07 -4.1280124e-07 -389.62871 0 82887 -389.62871 -389.62871 -5.6744494e-09 -1.5480121e-08 -2.9301315e-08 2.7758088e-08 -389.62871 0 Loop time of 0.548924 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.628700178 -389.628712805 -389.628712805 Force two-norm initial, final = 0.0499225 5.43323e-11 Force max component initial, final = 0.0401349 3.53831e-11 Final line search alpha, max atom move = 1 3.53831e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47398 | 0.47398 | 0.47398 | 0.0 | 86.35 Neigh | 0.0044174 | 0.0044174 | 0.0044174 | 0.0 | 0.80 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 2.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.12 Other | | 0.05372 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 82887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82887 -389.63012 -389.63012 -23.556247 -16.55974 -18.152022 -35.95698 -389.63012 0 82900 -389.63013 -389.63013 -5.176634 -4.9857766 -5.6256827 -4.9184428 -389.63013 0 83000 -389.63013 -389.63013 -1.1111717 0.52356634 -2.587645 -1.2694364 -389.63013 0 83100 -389.63013 -389.63013 -0.61525479 -1.2608299 0.052391529 -0.63732599 -389.63013 0 83200 -389.63013 -389.63013 0.20555895 0.19148811 -0.11566939 0.54085814 -389.63013 0 83300 -389.63013 -389.63013 0.0052750892 -0.0089111713 0.013015321 0.011721118 -389.63013 0 83400 -389.63013 -389.63013 0.0016573263 -0.0031877963 0.0037337701 0.0044260051 -389.63013 0 83500 -389.63013 -389.63013 2.0399051e-06 -4.9548056e-06 6.7401492e-07 1.0400506e-05 -389.63013 0 83527 -389.63013 -389.63013 -1.1652008e-05 -3.5920165e-05 4.174103e-05 -4.0776889e-05 -389.63013 0 Loop time of 0.444716 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.630120054 -389.630134985 -389.630134985 Force two-norm initial, final = 0.0545814 8.3055e-08 Force max component initial, final = 0.0434202 5.04032e-08 Final line search alpha, max atom move = 1 5.04032e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38743 | 0.38743 | 0.38743 | 0.0 | 87.12 Neigh | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 0.65 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.04096 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83527 -389.63187 -389.63187 -25.495308 -18.2474 -19.771275 -38.467249 -389.63187 0 83600 -389.63188 -389.63188 -0.052009071 0.082519059 -0.099220481 -0.13932579 -389.63188 0 83700 -389.63188 -389.63188 0.0018349445 0.01058665 0.010085357 -0.015167174 -389.63188 0 83800 -389.63188 -389.63188 3.8268991e-05 5.2112301e-06 0.00020789092 -9.8295173e-05 -389.63188 0 83900 -389.63188 -389.63188 -1.9697143e-08 1.8264278e-05 -1.9632413e-05 1.3090435e-06 -389.63188 0 84000 -389.63188 -389.63188 6.2768676e-07 6.7436264e-07 1.1461382e-06 6.2559397e-08 -389.63188 0 84100 -389.63188 -389.63188 -5.9551587e-10 -2.2031279e-08 1.7837554e-08 2.4071779e-09 -389.63188 0 84157 -389.63188 -389.63188 2.9120085e-09 4.2299592e-09 1.8067468e-09 2.6993196e-09 -389.63188 0 Loop time of 0.480528 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.63186686 -389.631884176 -389.631884176 Force two-norm initial, final = 0.0588437 7.63743e-12 Force max component initial, final = 0.0464501 5.10767e-12 Final line search alpha, max atom move = 1 5.10767e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41688 | 0.41688 | 0.41688 | 0.0 | 86.75 Neigh | 0.0025899 | 0.0025899 | 0.0025899 | 0.0 | 0.54 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 2.92 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.13 Other | | 0.04626 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84157 -389.63396 -389.63396 -27.172072 -19.439561 -21.343378 -40.733277 -389.63396 0 84200 -389.63398 -389.63398 -0.075153709 -0.045260499 0.18591442 -0.36611504 -389.63398 0 84300 -389.63398 -389.63398 -0.034631706 -0.052257397 -0.048006151 -0.0036315691 -389.63398 0 84311 -389.63398 -389.63398 0.034084688 0.064264853 0.0010953603 0.036893851 -389.63398 0 Loop time of 0.124618 on 1 procs for 154 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633964139 -389.633983856 -389.633983856 Force two-norm initial, final = 0.0626166 9.0217e-05 Force max component initial, final = 0.0491847 7.7597e-05 Final line search alpha, max atom move = 1 7.7597e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10484 | 0.10484 | 0.10484 | 0.0 | 84.13 Neigh | 0.0041192 | 0.0041192 | 0.0041192 | 0.0 | 3.31 Comm | 0.0037196 | 0.0037196 | 0.0037196 | 0.0 | 2.98 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.03 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.12 Other | | 0.01176 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 84311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84311 -389.63643 -389.63643 -28.53714 -20.033106 -22.869627 -42.708687 -389.63643 0 84400 -389.63645 -389.63645 -0.038377004 -0.094812725 -0.061926341 0.041608054 -389.63645 0 84500 -389.63645 -389.63645 0.011947643 -0.092234519 0.097814124 0.030263325 -389.63645 0 84600 -389.63645 -389.63645 0.066507195 0.16247057 -0.06619407 0.10324509 -389.63645 0 84700 -389.63645 -389.63645 -0.0047136116 -0.0035556623 -0.0028445501 -0.0077406222 -389.63645 0 Loop time of 0.275757 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.636429706 -389.636451805 -389.636451805 Force two-norm initial, final = 0.0658079 1.08606e-05 Force max component initial, final = 0.0515682 9.34621e-06 Final line search alpha, max atom move = 1 9.34621e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23708 | 0.23708 | 0.23708 | 0.0 | 85.98 Neigh | 0.0050812 | 0.0050812 | 0.0050812 | 0.0 | 1.84 Comm | 0.0080376 | 0.0080376 | 0.0080376 | 0.0 | 2.91 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.13 Other | | 0.02515 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 84700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84700 -389.63928 -389.63928 -29.685134 -20.215424 -24.344546 -44.495431 -389.63928 0 84800 -389.6393 -389.6393 0.59603753 0.94111243 -0.085991571 0.93299174 -389.6393 0 84900 -389.6393 -389.6393 0.40887494 0.19121929 0.82340818 0.21199735 -389.6393 0 85000 -389.6393 -389.6393 0.23712185 0.064096358 0.58652383 0.060745347 -389.6393 0 85100 -389.6393 -389.6393 0.017858401 0.008346651 0.0043599354 0.040868616 -389.6393 0 85200 -389.6393 -389.6393 0.001202563 0.00079942957 0.0012637775 0.0015444821 -389.6393 0 85300 -389.6393 -389.6393 5.8643649e-06 4.8880548e-06 5.6354746e-06 7.0695653e-06 -389.6393 0 85400 -389.6393 -389.6393 6.7594863e-07 7.6136162e-07 5.0633528e-07 7.6014899e-07 -389.6393 0 85500 -389.6393 -389.6393 4.7221676e-08 7.5952819e-08 6.4751254e-08 9.6095571e-10 -389.6393 0 85523 -389.6393 -389.6393 -1.1138663e-09 1.624349e-09 -2.2573785e-08 1.7607837e-08 -389.6393 0 Loop time of 0.606897 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.639275163 -389.639299515 -389.639299515 Force two-norm initial, final = 0.0686048 3.61387e-11 Force max component initial, final = 0.0537235 2.72544e-11 Final line search alpha, max atom move = 1 2.72544e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52489 | 0.52489 | 0.52489 | 0.0 | 86.49 Neigh | 0.0064681 | 0.0064681 | 0.0064681 | 0.0 | 1.07 Comm | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.12 Other | | 0.05709 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 85523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85523 -389.64251 -389.64251 -30.50485 -19.817994 -25.74566 -45.950896 -389.64251 0 85600 -389.64253 -389.64253 0.36973203 0.18757873 0.61563197 0.3059854 -389.64253 0 85700 -389.64253 -389.64253 0.0135006 -0.0011322534 0.038428262 0.0032057914 -389.64253 0 85800 -389.64253 -389.64253 0.00017158743 0.0001295746 0.00030498784 8.0199861e-05 -389.64253 0 85856 -389.64253 -389.64253 8.784363e-05 6.2804307e-05 0.0001614838 3.924278e-05 -389.64253 0 Loop time of 0.261385 on 1 procs for 333 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64250535 -389.642531838 -389.642531838 Force two-norm initial, final = 0.0708034 2.2329e-07 Force max component initial, final = 0.0554787 1.94959e-07 Final line search alpha, max atom move = 1 1.94959e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22091 | 0.22091 | 0.22091 | 0.0 | 84.51 Neigh | 0.0071678 | 0.0071678 | 0.0071678 | 0.0 | 2.74 Comm | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 3.03 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.12 Other | | 0.025 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 85856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85856 -389.64612 -389.64612 -31.091889 -19.004207 -27.103081 -47.16838 -389.64612 0 85900 -389.64614 -389.64614 -3.5567308 -5.5000932 -2.8008434 -2.3692558 -389.64614 0 86000 -389.64615 -389.64615 2.8138773 2.4873109 4.0576359 1.8966851 -389.64615 0 86100 -389.64615 -389.64615 0.52210965 0.23506839 0.46688702 0.86437353 -389.64615 0 86200 -389.64615 -389.64615 0.083000987 0.22855656 -0.12252369 0.14297008 -389.64615 0 86300 -389.64615 -389.64615 0.0018769214 0.0019390517 0.0021987969 0.0014929157 -389.64615 0 86400 -389.64615 -389.64615 5.707339e-05 5.3108209e-05 7.9591971e-05 3.851999e-05 -389.64615 0 86500 -389.64615 -389.64615 1.0953224e-06 -1.5724316e-07 3.4380117e-06 5.1985859e-09 -389.64615 0 86600 -389.64615 -389.64615 2.7175657e-08 1.3039379e-07 4.2250729e-08 -9.1117553e-08 -389.64615 0 86700 -389.64615 -389.64615 -1.076903e-08 -4.3041637e-09 -2.4906774e-08 -3.0961533e-09 -389.64615 0 86748 -389.64615 -389.64615 -2.0628736e-09 -5.3063665e-10 -5.9595655e-09 3.0158121e-10 -389.64615 0 Loop time of 0.701258 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646118434 -389.646146913 -389.646146913 Force two-norm initial, final = 0.0726013 1.01388e-11 Force max component initial, final = 0.0569463 7.19469e-12 Final line search alpha, max atom move = 1 7.19469e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6018 | 0.6018 | 0.6018 | 0.0 | 85.82 Neigh | 0.0074825 | 0.0074825 | 0.0074825 | 0.0 | 1.07 Comm | 0.020793 | 0.020793 | 0.020793 | 0.0 | 2.97 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.13 Other | | 0.07011 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 86748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86748 -389.65011 -389.65011 -31.367165 -17.609985 -28.392772 -48.098736 -389.65011 0 86800 -389.65014 -389.65014 0.98676797 1.5444575 -0.5220646 1.937911 -389.65014 0 86900 -389.65014 -389.65014 0.061846008 -0.016093319 0.072060343 0.129571 -389.65014 0 86927 -389.65014 -389.65014 -0.01308251 -0.019534519 -0.0088342962 -0.010878716 -389.65014 0 Loop time of 0.133582 on 1 procs for 179 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 = -389.650106398 -389.650136647 -389.650136647 Force two-norm initial, final = 0.0739024 3.77721e-05 Force max component initial, final = 0.0580672 2.35823e-05 Final line search alpha, max atom move = 1 2.35823e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11361 | 0.11361 | 0.11361 | 0.0 | 85.05 Neigh | 0.0032449 | 0.0032449 | 0.0032449 | 0.0 | 2.43 Comm | 0.0039785 | 0.0039785 | 0.0039785 | 0.0 | 2.98 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.10 Other | | 0.01256 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86927 -389.65446 -389.65446 -31.291983 -15.548261 -29.603366 -48.724321 -389.65446 0 87000 -389.65449 -389.65449 0.16913339 0.13555742 0.16426389 0.20757887 -389.65449 0 87100 -389.65449 -389.65449 0.0047111182 0.0040283832 0.0018420479 0.0082629236 -389.65449 0 87200 -389.65449 -389.65449 -0.00052086599 0.0016857361 -0.0012332864 -0.0020150477 -389.65449 0 87300 -389.65449 -389.65449 3.6556592e-06 -3.7342246e-05 -3.3174475e-05 8.1483699e-05 -389.65449 0 87400 -389.65449 -389.65449 -1.4315963e-09 -4.5025879e-09 3.9464991e-09 -3.7387001e-09 -389.65449 0 87425 -389.65449 -389.65449 2.2640134e-08 -7.9529858e-08 9.8858973e-08 4.8591286e-08 -389.65449 0 Loop time of 0.370081 on 1 procs for 498 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 = -389.654456201 -389.654487996 -389.654487996 Force two-norm initial, final = 0.074705 1.66163e-10 Force max component initial, final = 0.05882 1.19338e-10 Final line search alpha, max atom move = 1 1.19338e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31854 | 0.31854 | 0.31854 | 0.0 | 86.07 Neigh | 0.0042646 | 0.0042646 | 0.0042646 | 0.0 | 1.15 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 2.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.12 Other | | 0.03574 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 87425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87425 -389.65915 -389.65915 -30.893803 -12.889226 -30.729436 -49.062745 -389.65915 0 87500 -389.65918 -389.65918 0.21771714 -0.09746046 0.52680861 0.22380328 -389.65918 0 87600 -389.65918 -389.65918 -0.028761022 -0.043679924 0.036075474 -0.078678616 -389.65918 0 87700 -389.65918 -389.65918 -0.00048110992 0.001001974 -0.0021853861 -0.00025991761 -389.65918 0 87800 -389.65918 -389.65918 -4.2580142e-05 -7.8831035e-05 1.3831013e-05 -6.2740404e-05 -389.65918 0 87900 -389.65918 -389.65918 -8.1531693e-08 -4.7728448e-07 1.6328864e-07 6.9400759e-08 -389.65918 0 87936 -389.65918 -389.65918 -5.3288741e-09 -7.9669605e-09 -4.5530129e-09 -3.466649e-09 -389.65918 0 Loop time of 0.388909 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.659150719 -389.659183706 -389.659183706 Force two-norm initial, final = 0.0751146 1.62829e-11 Force max component initial, final = 0.0592261 9.61701e-12 Final line search alpha, max atom move = 1 9.61701e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33354 | 0.33354 | 0.33354 | 0.0 | 85.76 Neigh | 0.0053182 | 0.0053182 | 0.0053182 | 0.0 | 1.37 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 2.99 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03786 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 87936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87936 -389.66417 -389.66417 -30.264984 -9.8127705 -31.803428 -49.178753 -389.66417 0 88000 -389.6642 -389.6642 0.42634899 -1.100989 2.4316988 -0.051662874 -389.6642 0 88100 -389.6642 -389.6642 0.13664921 -0.020217769 0.10186462 0.32830079 -389.6642 0 88200 -389.6642 -389.6642 -0.070393715 0.071609893 -0.18646245 -0.096328584 -389.6642 0 88300 -389.6642 -389.6642 0.0038763741 0.04257061 -0.032687044 0.0017455558 -389.6642 0 88400 -389.6642 -389.6642 0.0024757846 0.004454268 0.0067096169 -0.0037365313 -389.6642 0 88500 -389.6642 -389.6642 1.1965437e-05 1.5920165e-05 7.0900181e-06 1.2886127e-05 -389.6642 0 88550 -389.6642 -389.6642 2.353475e-06 6.6394295e-07 1.7358392e-06 4.660643e-06 -389.6642 0 Loop time of 0.433182 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.664168857 -389.664202842 -389.664202842 Force two-norm initial, final = 0.0753383 6.09941e-09 Force max component initial, final = 0.0593637 5.62579e-09 Final line search alpha, max atom move = 1 5.62579e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37436 | 0.37436 | 0.37436 | 0.0 | 86.42 Neigh | 0.0045652 | 0.0045652 | 0.0045652 | 0.0 | 1.05 Comm | 0.012641 | 0.012641 | 0.012641 | 0.0 | 2.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.04098 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 88550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88550 -389.66949 -389.66949 -29.443311 -6.4149935 -32.821956 -49.092983 -389.66949 0 88600 -389.66952 -389.66952 0.074695616 0.38299755 -0.14136438 -0.017546327 -389.66952 0 88700 -389.66952 -389.66952 0.10207694 -0.16933684 -0.045757095 0.52132474 -389.66952 0 88800 -389.66952 -389.66952 -0.072622537 -0.086652877 -0.012778579 -0.11843615 -389.66952 0 88900 -389.66952 -389.66952 0.013528625 0.031569327 0.0057158635 0.0033006861 -389.66952 0 88995 -389.66952 -389.66952 -0.00012661404 -0.00010783928 -0.00012760814 -0.00014439472 -389.66952 0 Loop time of 0.341292 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.669486551 -389.669521308 -389.669521308 Force two-norm initial, final = 0.0754753 2.87689e-07 Force max component initial, final = 0.0592578 1.7429e-07 Final line search alpha, max atom move = 1 1.7429e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 86.00 Neigh | 0.0034533 | 0.0034533 | 0.0034533 | 0.0 | 1.01 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 2.93 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.13 Other | | 0.03377 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 88995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88995 -389.67508 -389.67508 -28.485944 -2.8121687 -33.796989 -48.848675 -389.67508 0 89000 -389.6751 -389.6751 -8.6517993 15.308482 -4.2755108 -36.98837 -389.6751 0 89100 -389.67511 -389.67511 0.24184401 -0.72216959 -0.19032465 1.6380263 -389.67511 0 89200 -389.67511 -389.67511 0.3474186 0.89764258 0.62058477 -0.47597155 -389.67511 0 89300 -389.67511 -389.67511 -0.030950676 -0.08559059 -0.076364332 0.069102894 -389.67511 0 89400 -389.67511 -389.67511 0.010266176 0.039942873 -0.0072185015 -0.001925845 -389.67511 0 89500 -389.67511 -389.67511 0.00042904472 0.00056485367 0.00034124114 0.00038103934 -389.67511 0 89600 -389.67511 -389.67511 2.2780963e-05 -3.4277594e-05 -7.3025528e-05 0.00017564601 -389.67511 0 89700 -389.67511 -389.67511 2.3383897e-08 3.7904868e-06 7.1102502e-07 -4.4313602e-06 -389.67511 0 89800 -389.67511 -389.67511 1.1471077e-08 3.0560317e-08 9.4942434e-09 -5.6413296e-09 -389.67511 0 89854 -389.67511 -389.67511 -5.4860218e-09 -2.3026215e-08 -2.7006978e-08 3.3575127e-08 -389.67511 0 Loop time of 0.627841 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 = -389.675077059 -389.67511239 -389.67511239 Force two-norm initial, final = 0.0756423 5.9996e-11 Force max component initial, final = 0.0589606 4.05249e-11 Final line search alpha, max atom move = 1 4.05249e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54179 | 0.54179 | 0.54179 | 0.0 | 86.29 Neigh | 0.0061798 | 0.0061798 | 0.0061798 | 0.0 | 0.98 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.13 Other | | 0.06046 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 89854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89854 -389.68091 -389.68091 -27.436309 0.89925544 -34.732662 -48.47552 -389.68091 0 89900 -389.68095 -389.68095 0.43331422 0.34699588 0.40487575 0.54807102 -389.68095 0 90000 -389.68095 -389.68095 0.25208862 0.5918038 0.19812695 -0.033664878 -389.68095 0 90100 -389.68095 -389.68095 0.21602356 0.33687773 0.23449312 0.076699845 -389.68095 0 90200 -389.68095 -389.68095 0.12391955 0.57599302 -0.28869812 0.084463761 -389.68095 0 90300 -389.68095 -389.68095 0.053544837 0.081361415 0.02900002 0.050273076 -389.68095 0 90400 -389.68095 -389.68095 0.00025955648 0.00018689754 0.0002597246 0.00033204731 -389.68095 0 90500 -389.68095 -389.68095 1.2094853e-05 -6.125453e-05 2.05465e-05 7.699259e-05 -389.68095 0 90600 -389.68095 -389.68095 2.4956606e-06 -1.5149439e-06 6.0845042e-06 2.9174216e-06 -389.68095 0 90613 -389.68095 -389.68095 2.8142736e-07 -2.9519416e-07 6.1664712e-07 5.2282911e-07 -389.68095 0 Loop time of 0.530554 on 1 procs for 759 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.680911511 -389.680947234 -389.680947234 Force two-norm initial, final = 0.0759105 1.19852e-09 Force max component initial, final = 0.058508 7.44247e-10 Final line search alpha, max atom move = 1 7.44247e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46019 | 0.46019 | 0.46019 | 0.0 | 86.74 Neigh | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 0.75 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 2.93 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.13 Other | | 0.04995 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 90613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90613 -389.68696 -389.68696 -26.333544 4.6369141 -35.635992 -48.001556 -389.68696 0 90700 -389.687 -389.687 0.010854037 -0.47533299 0.38271414 0.12518096 -389.687 0 90800 -389.687 -389.687 -0.012475441 0.024888932 -0.043031778 -0.019283477 -389.687 0 90900 -389.687 -389.687 -0.00045457814 -0.00033185672 0.0012366032 -0.0022684809 -389.687 0 91000 -389.687 -389.687 -4.4988917e-06 -1.3687738e-05 -1.1312707e-05 1.1503769e-05 -389.687 0 91098 -389.687 -389.687 4.0170098e-09 1.829673e-09 2.6907658e-08 -1.6686301e-08 -389.687 0 Loop time of 0.358472 on 1 procs for 485 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.686959328 -389.686995275 -389.686995275 Force two-norm initial, final = 0.0763259 4.90725e-11 Force max component initial, final = 0.0579338 3.24744e-11 Final line search alpha, max atom move = 1 3.24744e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30872 | 0.30872 | 0.30872 | 0.0 | 86.12 Neigh | 0.0039332 | 0.0039332 | 0.0039332 | 0.0 | 1.10 Comm | 0.010557 | 0.010557 | 0.010557 | 0.0 | 2.95 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03474 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 91098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91098 -389.69319 -389.69319 -25.217522 8.3251244 -36.516575 -47.461115 -389.69319 0 91100 -389.69319 -389.69319 -8.51613 -23.284309 -5.4319868 3.1679058 -389.69319 0 91200 -389.69322 -389.69322 -0.0011635122 0.053452206 0.3232693 -0.38021204 -389.69322 0 91300 -389.69322 -389.69322 0.020372253 0.092671356 -0.12785749 0.096302896 -389.69322 0 91400 -389.69322 -389.69322 -0.05646678 -0.2632894 0.085751899 0.0081371559 -389.69322 0 91500 -389.69322 -389.69322 -0.015551163 -0.01237955 -0.010526283 -0.023747655 -389.69322 0 91600 -389.69322 -389.69322 -1.8163755e-06 -6.8758486e-06 4.042642e-06 -2.61592e-06 -389.69322 0 91667 -389.69322 -389.69322 1.4199815e-06 1.2166806e-06 1.961994e-06 1.0812699e-06 -389.69322 0 Loop time of 0.416446 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.693188602 -389.693224623 -389.693224623 Force two-norm initial, final = 0.0769188 3.0831e-09 Force max component initial, final = 0.0572795 2.36782e-09 Final line search alpha, max atom move = 1 2.36782e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35763 | 0.35763 | 0.35763 | 0.0 | 85.88 Neigh | 0.0062037 | 0.0062037 | 0.0062037 | 0.0 | 1.49 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 2.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.03963 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 91667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91667 -389.69957 -389.69957 -24.115556 11.90776 -37.377926 -46.876502 -389.69957 0 91700 -389.6996 -389.6996 -3.4166689 -3.3152976 -3.0410337 -3.8936755 -389.6996 0 91800 -389.6996 -389.6996 0.77251253 0.76446228 0.95595904 0.59711626 -389.6996 0 91900 -389.6996 -389.6996 -0.33149461 -0.18394897 -0.87835053 0.067815668 -389.6996 0 92000 -389.6996 -389.6996 -0.17135014 -0.033984884 -0.0022724732 -0.47779305 -389.6996 0 92100 -389.6996 -389.6996 0.00093374983 0.0039553425 -0.0079920202 0.0068379272 -389.6996 0 92132 -389.6996 -389.6996 -0.00081649435 -0.00048493656 -0.0007551563 -0.0012093902 -389.6996 0 Loop time of 0.337075 on 1 procs for 465 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 = -389.699566416 -389.69960237 -389.69960237 Force two-norm initial, final = 0.0776853 3.15765e-06 Force max component initial, final = 0.056572 1.45952e-06 Final line search alpha, max atom move = 1 1.45952e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28911 | 0.28911 | 0.28911 | 0.0 | 85.77 Neigh | 0.0050707 | 0.0050707 | 0.0050707 | 0.0 | 1.50 Comm | 0.010085 | 0.010085 | 0.010085 | 0.0 | 2.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.12 Other | | 0.03231 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 92132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92132 -389.70606 -389.70606 -23.045547 15.345068 -38.220667 -46.261044 -389.70606 0 92200 -389.70609 -389.70609 0.90400042 -0.19420554 3.004901 -0.098694193 -389.70609 0 92300 -389.70609 -389.70609 0.15513779 0.16837493 0.20511078 0.09192767 -389.70609 0 92400 -389.70609 -389.70609 0.0017203755 -0.0015797199 0.0064120482 0.00032879841 -389.70609 0 92500 -389.70609 -389.70609 -0.00011462747 -0.00036884457 -0.00048898396 0.00051394612 -389.70609 0 92600 -389.70609 -389.70609 -3.3811211e-08 -2.4279173e-08 -4.7864426e-08 -2.9290033e-08 -389.70609 0 92700 -389.70609 -389.70609 -6.0777316e-09 -1.6230219e-08 -2.4068671e-08 2.2065695e-08 -389.70609 0 92707 -389.70609 -389.70609 2.8082484e-09 -1.6651326e-09 5.3812857e-09 4.708592e-09 -389.70609 0 Loop time of 0.439071 on 1 procs for 575 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.706059078 -389.706094824 -389.706094824 Force two-norm initial, final = 0.0786 1.29181e-11 Force max component initial, final = 0.0558274 6.49397e-12 Final line search alpha, max atom move = 1 6.49397e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37707 | 0.37707 | 0.37707 | 0.0 | 85.88 Neigh | 0.0056794 | 0.0056794 | 0.0056794 | 0.0 | 1.29 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 2.95 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.12 Other | | 0.04275 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3485 ave 3485 max 3485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 92707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92707 -389.71263 -389.71263 -22.023553 18.602445 -39.046573 -45.626532 -389.71263 0 92800 -389.71267 -389.71267 0.21270875 -0.13590275 0.72126539 0.052763609 -389.71267 0 92900 -389.71267 -389.71267 0.12512038 0.12425849 -0.11581021 0.36691287 -389.71267 0 93000 -389.71267 -389.71267 0.23209536 0.31739592 0.10043064 0.2784595 -389.71267 0 93100 -389.71267 -389.71267 0.029786272 0.063955225 -0.0076030179 0.03300661 -389.71267 0 93200 -389.71267 -389.71267 -5.5014434e-05 9.864485e-06 -0.00010988674 -6.5021051e-05 -389.71267 0 93300 -389.71267 -389.71267 -3.0495813e-06 -6.0695457e-06 1.7904731e-06 -4.8696712e-06 -389.71267 0 93400 -389.71267 -389.71267 -3.4432547e-07 -5.0591375e-07 -3.0969668e-07 -2.1736597e-07 -389.71267 0 93421 -389.71267 -389.71267 2.1203561e-09 -2.5564761e-09 2.4727225e-09 6.444822e-09 -389.71267 0 Loop time of 0.526756 on 1 procs for 714 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.712632308 -389.712667705 -389.712667705 Force two-norm initial, final = 0.0796302 2.74908e-11 Force max component initial, final = 0.0550599 7.77727e-12 Final line search alpha, max atom move = 1 7.77727e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45518 | 0.45518 | 0.45518 | 0.0 | 86.41 Neigh | 0.0052104 | 0.0052104 | 0.0052104 | 0.0 | 0.99 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 2.90 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.05034 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 93421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93421 -389.71925 -389.71925 -21.062667 21.656347 -39.860114 -44.984233 -389.71925 0 93500 -389.71929 -389.71929 0.71451471 2.7720404 -3.3340436 2.7055473 -389.71929 0 93600 -389.71929 -389.71929 0.0088693951 0.0036584914 0.0014432342 0.02150646 -389.71929 0 93700 -389.71929 -389.71929 0.0024387857 0.00083928294 0.0017152432 0.0047618311 -389.71929 0 93800 -389.71929 -389.71929 9.0031597e-05 -1.4748899e-05 0.00021939203 6.5451664e-05 -389.71929 0 93900 -389.71929 -389.71929 -2.955941e-08 6.8515601e-08 -2.1989578e-07 6.270195e-08 -389.71929 0 93938 -389.71929 -389.71929 -1.3066441e-08 -1.2031956e-08 -1.3302111e-08 -1.3865257e-08 -389.71929 0 Loop time of 0.373472 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.719251379 -389.719286284 -389.719286284 Force two-norm initial, final = 0.080742 3.22227e-11 Force max component initial, final = 0.0542831 1.67314e-11 Final line search alpha, max atom move = 1 1.67314e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32268 | 0.32268 | 0.32268 | 0.0 | 86.40 Neigh | 0.0046203 | 0.0046203 | 0.0046203 | 0.0 | 1.24 Comm | 0.010771 | 0.010771 | 0.010771 | 0.0 | 2.88 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03488 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 93938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93938 -389.72588 -389.72588 -20.16685 24.494505 -40.658974 -44.33608 -389.72588 0 94000 -389.72592 -389.72592 -0.089581172 -1.0084348 -0.10927672 0.84896805 -389.72592 0 94100 -389.72592 -389.72592 0.24333793 0.396656 0.053205889 0.28015191 -389.72592 0 94200 -389.72592 -389.72592 0.12892843 0.013736632 0.2912561 0.081792558 -389.72592 0 94300 -389.72592 -389.72592 -0.28856419 -0.45403482 -0.4868963 0.075238555 -389.72592 0 94400 -389.72592 -389.72592 -0.0022565627 -0.0016070595 -0.0019566054 -0.0032060231 -389.72592 0 94500 -389.72592 -389.72592 -5.7579137e-05 -4.5794078e-05 -5.3588887e-05 -7.3354445e-05 -389.72592 0 94600 -389.72592 -389.72592 -6.4164396e-08 -4.4514052e-07 7.0280414e-08 1.8236692e-07 -389.72592 0 94700 -389.72592 -389.72592 1.3809754e-07 6.8378007e-08 9.9442861e-08 2.4647176e-07 -389.72592 0 94703 -389.72592 -389.72592 9.6266345e-08 1.2616419e-07 2.3705402e-08 1.3892944e-07 -389.72592 0 Loop time of 0.567797 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.725881207 -389.725915478 -389.725915478 Force two-norm initial, final = 0.0818932 2.29456e-10 Force max component initial, final = 0.0534994 1.67643e-10 Final line search alpha, max atom move = 1 1.67643e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48991 | 0.48991 | 0.48991 | 0.0 | 86.28 Neigh | 0.005595 | 0.005595 | 0.005595 | 0.0 | 0.99 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 2.94 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.12 Other | | 0.05475 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 94703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94703 -389.73249 -389.73249 -19.336802 27.110702 -41.442132 -43.678975 -389.73249 0 94800 -389.73252 -389.73252 -1.0137157 0.80583431 -2.4913052 -1.3556762 -389.73252 0 94900 -389.73252 -389.73252 -0.051408375 -0.29203175 0.1655879 -0.027781273 -389.73252 0 95000 -389.73252 -389.73252 0.053564481 0.11936658 -0.001870179 0.043197043 -389.73252 0 95100 -389.73252 -389.73252 0.0044157343 0.014609027 -0.012392556 0.011030732 -389.73252 0 95200 -389.73252 -389.73252 -1.8536343e-06 1.5700822e-06 -7.6632192e-06 5.3223403e-07 -389.73252 0 95300 -389.73252 -389.73252 9.8996676e-09 3.0781308e-08 -5.8451521e-09 4.7628473e-09 -389.73252 0 95400 -389.73252 -389.73252 -3.6086848e-09 5.64127e-09 -1.9263879e-08 2.7965546e-09 -389.73252 0 95418 -389.73252 -389.73252 4.5908152e-09 1.369919e-09 6.6434801e-09 5.7590465e-09 -389.73252 0 Loop time of 0.546676 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.732486418 -389.732519901 -389.732519901 Force two-norm initial, final = 0.0830433 1.15931e-11 Force max component initial, final = 0.052705 8.01626e-12 Final line search alpha, max atom move = 1 8.01626e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47124 | 0.47124 | 0.47124 | 0.0 | 86.20 Neigh | 0.0056462 | 0.0056462 | 0.0056462 | 0.0 | 1.03 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.12 Other | | 0.05296 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 95418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95418 -389.73903 -389.73903 -18.565587 29.508275 -42.208619 -42.996415 -389.73903 0 95500 -389.73906 -389.73906 -3.9719805 -1.2845861 -5.4751725 -5.1561827 -389.73906 0 95600 -389.73906 -389.73906 -0.20896422 -0.40171465 -0.089562224 -0.13561577 -389.73906 0 95700 -389.73906 -389.73906 -0.045783743 0.015572106 -0.10359289 -0.049330448 -389.73906 0 95800 -389.73906 -389.73906 0.0055400619 -0.0069315856 -0.010232064 0.033783835 -389.73906 0 95814 -389.73906 -389.73906 0.00019802881 -0.0010637185 0.0015176895 0.00014011544 -389.73906 0 Loop time of 0.297417 on 1 procs for 396 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 = -389.739031349 -389.739063878 -389.739063878 Force two-norm initial, final = 0.0841502 3.652e-06 Force max component initial, final = 0.0518799 1.83125e-06 Final line search alpha, max atom move = 1 1.83125e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25402 | 0.25402 | 0.25402 | 0.0 | 85.41 Neigh | 0.0061195 | 0.0061195 | 0.0061195 | 0.0 | 2.06 Comm | 0.0087292 | 0.0087292 | 0.0087292 | 0.0 | 2.94 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.12 Other | | 0.02812 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 95814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95814 -389.74548 -389.74548 -17.810886 31.726452 -42.952979 -42.20613 -389.74548 0 95900 -389.74551 -389.74551 0.16961551 0.19688037 -0.22788208 0.53984822 -389.74551 0 96000 -389.74551 -389.74551 0.14567731 0.38685216 -0.047159614 0.09733938 -389.74551 0 96100 -389.74551 -389.74551 0.0057867689 0.0076860223 -0.00026592149 0.009940206 -389.74551 0 96123 -389.74551 -389.74551 -0.021399585 0.043444373 -0.097741186 -0.0099019429 -389.74551 0 Loop time of 0.233938 on 1 procs for 309 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 = -389.745479895 -389.745511257 -389.745511257 Force two-norm initial, final = 0.0851446 0.000132742 Force max component initial, final = 0.0518261 0.000117932 Final line search alpha, max atom move = 1 0.000117932 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1984 | 0.1984 | 0.1984 | 0.0 | 84.81 Neigh | 0.0062346 | 0.0062346 | 0.0062346 | 0.0 | 2.67 Comm | 0.0070393 | 0.0070393 | 0.0070393 | 0.0 | 3.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.02194 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 96123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96123 -389.7518 -389.7518 -17.078596 33.825066 -43.77535 -41.285504 -389.7518 0 96200 -389.75182 -389.75182 1.3821306 3.8529132 0.019740231 0.27373827 -389.75182 0 96300 -389.75183 -389.75183 -0.15495786 0.37809443 -0.070617258 -0.77235075 -389.75183 0 96400 -389.75183 -389.75183 0.00068693016 0.0076267995 -0.00018522759 -0.0053807814 -389.75183 0 96500 -389.75183 -389.75183 9.2737374e-07 -1.9512547e-05 2.0471144e-05 1.8235247e-06 -389.75183 0 96600 -389.75183 -389.75183 -6.2079007e-09 1.8720821e-07 -2.5343903e-07 4.7607111e-08 -389.75183 0 96700 -389.75183 -389.75183 -6.0082015e-09 1.7941238e-09 -4.6711719e-09 -1.5147556e-08 -389.75183 0 96773 -389.75183 -389.75183 4.6162423e-10 -2.0828043e-09 -2.4281483e-10 3.7104918e-09 -389.75183 0 Loop time of 0.476429 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 = -389.751795261 -389.751825212 -389.751825212 Force two-norm initial, final = 0.0861067 6.09618e-12 Force max component initial, final = 0.052817 4.47689e-12 Final line search alpha, max atom move = 1 4.47689e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41198 | 0.41198 | 0.41198 | 0.0 | 86.47 Neigh | 0.0040123 | 0.0040123 | 0.0040123 | 0.0 | 0.84 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 2.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.04583 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 96773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96773 -389.75794 -389.75794 -16.294754 35.674623 -44.372117 -40.186767 -389.75794 0 96800 -389.75797 -389.75797 -7.958663 -9.4428008 -2.4662603 -11.966928 -389.75797 0 96900 -389.75797 -389.75797 -0.4679945 1.0682833 -0.58879543 -1.8834713 -389.75797 0 97000 -389.75797 -389.75797 -0.46930404 -0.38188448 -1.0101793 -0.015848346 -389.75797 0 97100 -389.75797 -389.75797 0.32274659 0.3978423 0.19950151 0.37089595 -389.75797 0 97200 -389.75797 -389.75797 0.00010057569 0.0029600033 -0.0019113146 -0.00074696171 -389.75797 0 97300 -389.75797 -389.75797 -0.00031118487 -0.00034743854 -0.00069784545 0.00011172939 -389.75797 0 97311 -389.75797 -389.75797 2.0675362e-06 4.719401e-06 1.2186214e-05 -1.0703007e-05 -389.75797 0 Loop time of 0.37452 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 = -389.757939881 -389.757968244 -389.757968244 Force two-norm initial, final = 0.0866992 5.54405e-08 Force max component initial, final = 0.0535357 1.54291e-08 Final line search alpha, max atom move = 1 1.54291e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32551 | 0.32551 | 0.32551 | 0.0 | 86.91 Neigh | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 0.77 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 2.86 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.03487 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97311 -389.76388 -389.76388 -15.514838 37.411541 -45.033253 -38.922802 -389.76388 0 97400 -389.7639 -389.7639 -0.12696043 -0.16534806 0.067582925 -0.28311616 -389.7639 0 97500 -389.7639 -389.7639 -0.075687652 -0.036214568 -0.072142491 -0.1187059 -389.7639 0 97600 -389.7639 -389.7639 -0.08011226 -0.1663624 -0.0033042346 -0.070670144 -389.7639 0 97700 -389.7639 -389.7639 0.01828452 -0.071868857 0.01752899 0.10919343 -389.7639 0 97800 -389.7639 -389.7639 0.00023009488 -5.5790196e-05 0.00026807398 0.00047800086 -389.7639 0 97900 -389.7639 -389.7639 1.1646037e-05 -1.7642349e-05 9.2334237e-06 4.3347036e-05 -389.7639 0 97933 -389.7639 -389.7639 2.7079265e-05 -1.1278404e-05 0.00010188025 -9.3640489e-06 -389.7639 0 Loop time of 0.434785 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 = -389.76387565 -389.763902194 -389.763902194 Force two-norm initial, final = 0.0872218 1.24808e-07 Force max component initial, final = 0.054332 1.22918e-07 Final line search alpha, max atom move = 1 1.22918e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37928 | 0.37928 | 0.37928 | 0.0 | 87.23 Neigh | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.37 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 2.86 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.04084 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97933 -389.76956 -389.76956 -14.703662 38.999386 -45.653286 -37.457086 -389.76956 0 98000 -389.76959 -389.76959 1.2381236 0.037782598 2.3309326 1.3456556 -389.76959 0 98100 -389.76959 -389.76959 -0.025648706 -0.40074612 -0.13026575 0.45406575 -389.76959 0 98200 -389.76959 -389.76959 -0.055397477 0.36577852 -0.63007836 0.098107406 -389.76959 0 98300 -389.76959 -389.76959 -0.54876411 -0.47165137 -0.58195962 -0.59268132 -389.76959 0 98400 -389.76959 -389.76959 -0.0057875972 -0.014912234 -0.013755985 0.011305427 -389.76959 0 98500 -389.76959 -389.76959 7.9157735e-06 -1.0194933e-05 -3.2571222e-06 3.7199376e-05 -389.76959 0 98600 -389.76959 -389.76959 5.9270056e-06 5.8018928e-06 7.1758917e-06 4.8032323e-06 -389.76959 0 98632 -389.76959 -389.76959 1.7704046e-06 2.5226967e-06 1.1735817e-06 1.6149356e-06 -389.76959 0 Loop time of 0.509408 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 = -389.769563738 -389.769588264 -389.769588264 Force two-norm initial, final = 0.0875545 3.8862e-09 Force max component initial, final = 0.0550788 3.04337e-09 Final line search alpha, max atom move = 1 3.04337e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44019 | 0.44019 | 0.44019 | 0.0 | 86.41 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 1.09 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 2.88 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04824 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 98632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98632 -389.77496 -389.77496 -13.850007 40.443915 -46.227979 -35.765957 -389.77496 0 98700 -389.77499 -389.77499 1.3745446 1.9316838 0.77834026 1.4136099 -389.77499 0 98800 -389.77499 -389.77499 0.017064123 -0.026036005 0.044180463 0.033047911 -389.77499 0 98900 -389.77499 -389.77499 0.00043270657 0.001037017 -0.00070078534 0.00096188805 -389.77499 0 99000 -389.77499 -389.77499 -1.307274e-07 3.4248818e-05 -2.2592832e-05 -1.2048168e-05 -389.77499 0 99100 -389.77499 -389.77499 -6.1077416e-08 -6.1653774e-08 -6.8554051e-08 -5.3024424e-08 -389.77499 0 99151 -389.77499 -389.77499 -5.8922141e-09 -9.2776976e-09 -4.2598567e-09 -4.1390881e-09 -389.77499 0 Loop time of 0.375403 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.774964727 -389.77498706 -389.77498706 Force two-norm initial, final = 0.0876902 2.05323e-11 Force max component initial, final = 0.0557709 1.11923e-11 Final line search alpha, max atom move = 1 1.11923e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32578 | 0.32578 | 0.32578 | 0.0 | 86.78 Neigh | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.55 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.02 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.12 Other | | 0.03567 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99151 -389.78004 -389.78004 -12.939977 41.751862 -46.748832 -33.82296 -389.78004 0 99200 -389.78006 -389.78006 -0.23280414 -0.12487513 -0.38449669 -0.18904059 -389.78006 0 99300 -389.78006 -389.78006 -0.060142655 -0.03855991 -0.070251778 -0.071616277 -389.78006 0 99400 -389.78006 -389.78006 -0.021301499 -0.019256164 -0.024804053 -0.019844281 -389.78006 0 99500 -389.78006 -389.78006 -0.01548085 -0.038008479 -0.0063282565 -0.0021058149 -389.78006 0 99600 -389.78006 -389.78006 0.00024065395 -1.2789442e-06 0.00043391517 0.00028932564 -389.78006 0 99700 -389.78006 -389.78006 -1.6780542e-07 3.7840862e-06 -4.2927012e-06 5.1987628e-09 -389.78006 0 99753 -389.78006 -389.78006 -1.1822753e-08 -1.2720486e-08 -1.2317086e-08 -1.0430688e-08 -389.78006 0 Loop time of 0.447448 on 1 procs for 602 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 = -389.780038653 -389.780058642 -389.780058642 Force two-norm initial, final = 0.087624 4.03306e-11 Force max component initial, final = 0.0563981 1.53453e-11 Final line search alpha, max atom move = 1 1.53453e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38788 | 0.38788 | 0.38788 | 0.0 | 86.69 Neigh | 0.0024958 | 0.0024958 | 0.0024958 | 0.0 | 0.56 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 2.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.12 Other | | 0.04343 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 99753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99753 -389.78475 -389.78475 -11.962265 42.927778 -47.209054 -31.605518 -389.78475 0 99800 -389.78476 -389.78476 0.26162903 0.44198249 -2.238807 2.5817116 -389.78476 0 99900 -389.78476 -389.78476 -0.076120485 -0.10874126 -0.064428563 -0.055191632 -389.78476 0 100000 -389.78476 -389.78476 -0.00031254156 -0.00040686206 -0.00019125358 -0.00033950904 -389.78476 0 100100 -389.78476 -389.78476 5.5864291e-07 -1.4763245e-06 1.3780257e-06 1.7742275e-06 -389.78476 0 100200 -389.78476 -389.78476 1.0865506e-08 1.9697017e-08 8.2417132e-09 4.6577876e-09 -389.78476 0 100237 -389.78476 -389.78476 -6.3922934e-09 -1.8138171e-08 -3.6524627e-09 2.6137537e-09 -389.78476 0 Loop time of 0.367313 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.784745078 -389.784762614 -389.784762614 Force two-norm initial, final = 0.0873599 3.06671e-11 Force max component initial, final = 0.0569522 2.18804e-11 Final line search alpha, max atom move = 1 2.18804e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3192 | 0.3192 | 0.3192 | 0.0 | 86.90 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.35 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 2.90 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.12 Other | | 0.03564 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 100237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100237 -389.78904 -389.78904 -10.904905 43.977159 -47.602379 -29.089496 -389.78904 0 100300 -389.78906 -389.78906 0.66289685 -0.27477501 0.75688984 1.5065757 -389.78906 0 100400 -389.78906 -389.78906 0.18151113 0.42239554 0.25227226 -0.13013442 -389.78906 0 100500 -389.78906 -389.78906 0.17790314 0.23639635 -0.17279536 0.47010842 -389.78906 0 100600 -389.78906 -389.78906 0.040306512 -0.60980354 0.59287485 0.13784823 -389.78906 0 100652 -389.78906 -389.78906 -0.10493339 -0.11334171 -0.13038688 -0.071071574 -389.78906 0 Loop time of 0.299808 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.789043215 -389.789058234 -389.789058234 Force two-norm initial, final = 0.0869097 0.000227136 Force max component initial, final = 0.0574256 0.000157296 Final line search alpha, max atom move = 1 0.000157296 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26019 | 0.26019 | 0.26019 | 0.0 | 86.78 Neigh | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.69 Comm | 0.0085437 | 0.0085437 | 0.0085437 | 0.0 | 2.85 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.13 Other | | 0.02854 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 100652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100652 -389.79289 -389.79289 -9.8616389 44.789404 -48.050114 -26.324206 -389.79289 0 100700 -389.7929 -389.7929 -0.15987183 -0.06931192 -0.47869366 0.06839008 -389.7929 0 100800 -389.7929 -389.7929 -0.015223067 -0.046792659 0.0064915251 -0.0053680678 -389.7929 0 100810 -389.7929 -389.7929 -0.0032658153 -0.0061133452 -0.012412685 0.0087285847 -389.7929 0 Loop time of 0.128764 on 1 procs for 158 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 = -389.792892089 -389.792904573 -389.792904573 Force two-norm initial, final = 0.0863428 2.0385e-05 Force max component initial, final = 0.0579647 1.49742e-05 Final line search alpha, max atom move = 1 1.49742e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10901 | 0.10901 | 0.10901 | 0.0 | 84.66 Neigh | 0.0033553 | 0.0033553 | 0.0033553 | 0.0 | 2.61 Comm | 0.0038574 | 0.0038574 | 0.0038574 | 0.0 | 3.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.12 Other | | 0.01236 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 100810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100810 -389.79625 -389.79625 -8.5150703 45.697471 -48.167454 -23.075228 -389.79625 0 100900 -389.79626 -389.79626 -0.20762017 0.43070486 -1.4047319 0.3511665 -389.79626 0 101000 -389.79626 -389.79626 -0.64833928 -0.79677477 -0.41273993 -0.73550313 -389.79626 0 101100 -389.79626 -389.79626 -0.021736443 -0.12873549 0.035124679 0.028401485 -389.79626 0 101200 -389.79626 -389.79626 0.023865081 0.015650244 0.017534273 0.038410725 -389.79626 0 101300 -389.79626 -389.79626 0.0012103744 -0.00024098732 0.0023274358 0.0015446749 -389.79626 0 101400 -389.79626 -389.79626 1.0209323e-06 -7.6326326e-07 1.8170788e-06 2.0089814e-06 -389.79626 0 101500 -389.79626 -389.79626 2.7901637e-06 2.9535264e-06 4.4822558e-06 9.3470894e-07 -389.79626 0 101541 -389.79626 -389.79626 1.9351181e-08 2.3148764e-08 8.4377782e-10 3.4061001e-08 -389.79626 0 Loop time of 0.533893 on 1 procs for 731 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 = -389.796250672 -389.796260718 -389.796260718 Force two-norm initial, final = 0.0855386 5.38388e-11 Force max component initial, final = 0.0581054 4.10886e-11 Final line search alpha, max atom move = 1 4.10886e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 86.53 Neigh | 0.0049274 | 0.0049274 | 0.0049274 | 0.0 | 0.92 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 2.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.12 Other | | 0.05068 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 101541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101541 -389.79908 -389.79908 -7.1644777 46.380154 -48.301143 -19.572445 -389.79908 0 101600 -389.79909 -389.79909 -0.34471834 -0.90268111 -0.50579581 0.37432189 -389.79909 0 101700 -389.79909 -389.79909 0.18355206 0.41755677 0.16451925 -0.031419838 -389.79909 0 101800 -389.79909 -389.79909 0.016274907 -0.023118711 -0.016519568 0.088462999 -389.79909 0 101900 -389.79909 -389.79909 -0.29704724 -0.3532009 -0.30579436 -0.23214644 -389.79909 0 102000 -389.79909 -389.79909 4.0305233e-07 2.3093595e-05 -1.851279e-05 -3.3716488e-06 -389.79909 0 102100 -389.79909 -389.79909 -6.8482227e-07 -1.1655408e-06 2.202583e-07 -1.1091844e-06 -389.79909 0 102200 -389.79909 -389.79909 -8.134388e-09 -4.6806284e-08 -6.6436131e-09 2.9046733e-08 -389.79909 0 102231 -389.79909 -389.79909 7.9504101e-09 1.1933718e-08 5.0817249e-09 6.8357875e-09 -389.79909 0 Loop time of 0.510621 on 1 procs for 690 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.79907827 -389.799086021 -389.799086021 Force two-norm initial, final = 0.0846889 2.19714e-11 Force max component initial, final = 0.0582659 1.4395e-11 Final line search alpha, max atom move = 1 1.4395e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44323 | 0.44323 | 0.44323 | 0.0 | 86.80 Neigh | 0.0026178 | 0.0026178 | 0.0026178 | 0.0 | 0.51 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 2.89 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.13 Other | | 0.04922 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102231 -389.80133 -389.80133 -5.7149443 46.927719 -48.35443 -15.718121 -389.80133 0 102300 -389.80134 -389.80134 0.18745511 0.97362732 0.45772895 -0.86899094 -389.80134 0 102400 -389.80134 -389.80134 4.1336252e-05 0.00025893942 -0.00021375629 7.8825626e-05 -389.80134 0 102475 -389.80134 -389.80134 5.0099058e-06 3.9621866e-06 6.5002448e-06 4.5672862e-06 -389.80134 0 Loop time of 0.183161 on 1 procs for 244 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 = -389.801334687 -389.801340392 -389.801340392 Force two-norm initial, final = 0.0838047 1.51924e-08 Force max component initial, final = 0.0583295 7.84138e-09 Final line search alpha, max atom move = 1 7.84138e-09 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15715 | 0.15715 | 0.15715 | 0.0 | 85.80 Neigh | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 1.55 Comm | 0.0054741 | 0.0054741 | 0.0054741 | 0.0 | 2.99 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.12 Other | | 0.01744 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102475 -389.80298 -389.80298 -4.1620934 47.343305 -48.306766 -11.522819 -389.80298 0 102500 -389.80298 -389.80298 -1.0601542 -1.3480794 -0.60034507 -1.2320382 -389.80298 0 102600 -389.80298 -389.80298 -0.043897014 -0.079909716 -0.026256207 -0.025525118 -389.80298 0 102605 -389.80298 -389.80298 -0.00087752308 0.012225713 0.00082405475 -0.015682337 -389.80298 0 Loop time of 0.100685 on 1 procs for 130 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 = -389.802980619 -389.80298463 -389.80298463 Force two-norm initial, final = 0.0829481 2.52926e-05 Force max component initial, final = 0.0582714 1.89173e-05 Final line search alpha, max atom move = 1 1.89173e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086237 | 0.086237 | 0.086237 | 0.0 | 85.65 Neigh | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 1.43 Comm | 0.0029452 | 0.0029452 | 0.0029452 | 0.0 | 2.93 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.05 Modify | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.13 Other | | 0.00988 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102605 -389.80398 -389.80398 -2.5137758 47.632357 -48.156082 -7.017602 -389.80398 0 102700 -389.80398 -389.80398 -0.17745685 -0.17252632 -0.17333578 -0.18650845 -389.80398 0 102800 -389.80398 -389.80398 -0.14044657 -0.20338088 -0.024003348 -0.19395548 -389.80398 0 102900 -389.80398 -389.80398 -0.0090910206 0.0048632448 -0.023942814 -0.008193493 -389.80398 0 103000 -389.80398 -389.80398 -0.00016414048 -0.00025011286 -0.00015472947 -8.7579114e-05 -389.80398 0 103100 -389.80398 -389.80398 5.0439328e-06 -3.4614721e-05 3.9941958e-05 9.804561e-06 -389.80398 0 103200 -389.80398 -389.80398 -8.2192201e-08 -1.0793305e-07 -7.0954393e-08 -6.7689158e-08 -389.80398 0 103300 -389.80398 -389.80398 -1.5402269e-09 -1.1784734e-09 4.9784109e-09 -8.4206181e-09 -389.80398 0 103301 -389.80398 -389.80398 -8.8249929e-09 -1.7109225e-08 -1.0517782e-08 1.1520283e-09 -389.80398 0 Loop time of 0.525157 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.803978021 -389.803980804 -389.803980804 Force two-norm initial, final = 0.0822096 2.51298e-11 Force max component initial, final = 0.0580893 2.06375e-11 Final line search alpha, max atom move = 1 2.06375e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45563 | 0.45563 | 0.45563 | 0.0 | 86.76 Neigh | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.17 Comm | 0.015377 | 0.015377 | 0.015377 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.13 Other | | 0.05244 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 103301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103301 -389.80429 -389.80429 -0.77152446 47.751938 -47.898035 -2.1684761 -389.80429 0 103400 -389.80429 -389.80429 0.01374588 0.027108087 -0.020964128 0.035093681 -389.80429 0 103500 -389.80429 -389.80429 -3.7745022e-05 0.0017108862 0.00024956248 -0.0020736838 -389.80429 0 103579 -389.80429 -389.80429 0.00026444878 0.00035404855 2.191386e-05 0.00041738394 -389.80429 0 Loop time of 0.188439 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.80429051 -389.80429264 -389.80429264 Force two-norm initial, final = 0.0816341 6.85794e-07 Force max component initial, final = 0.0577778 5.03476e-07 Final line search alpha, max atom move = 1 5.03476e-07 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1647 | 0.1647 | 0.1647 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005599 | 0.005599 | 0.005599 | 0.0 | 2.97 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.12 Other | | 0.01787 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 0 0) to (4.96209 2.86486 135.671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61611 5.72972 7.01745 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.11891 -388.11891 5960.45 -303.26205 -303.26205 18487.874 -388.11891 0 100 -389.47323 -389.47323 36.00869 -9.6958734 49.053851 68.668092 -389.47323 0 200 -389.48839 -389.48839 -9.418197 26.012667 -30.273284 -23.993974 -389.48839 0 300 -389.49007 -389.49007 24.532639 42.671665 9.4665266 21.459726 -389.49007 0 400 -389.49023 -389.49023 1.0216668 -0.1280549 4.6529987 -1.4599435 -389.49023 0 500 -389.49024 -389.49024 1.8072277 0.92317307 0.14327337 4.3552366 -389.49024 0 600 -389.49025 -389.49025 0.042901452 0.024669648 0.036399389 0.067635321 -389.49025 0 700 -389.49025 -389.49025 -0.0015745687 0.0008534111 -0.00094524404 -0.0046318731 -389.49025 0 800 -389.49025 -389.49025 5.5679843e-05 4.7152947e-05 4.4159355e-05 7.5727228e-05 -389.49025 0 900 -389.81969 -389.81969 -320.86014 -1240.7639 -527.31821 805.50173 -389.81969 0 1000 -389.87734 -389.87734 -20.21468 -19.692346 33.518368 -74.470061 -389.87734 0 1100 -389.89364 -389.89364 -48.922859 -170.9981 -18.90714 43.13666 -389.89364 0 1200 -389.90432 -389.90432 -146.44606 62.655041 -415.93323 -86.06 -389.90432 0 1300 -389.90931 -389.90931 -38.782576 -127.50758 41.159586 -29.999735 -389.90931 0 1400 -389.91094 -389.91094 31.082468 -32.227569 32.933182 92.54179 -389.91094 0 1500 -389.91167 -389.91167 58.920062 31.303237 99.013183 46.443765 -389.91167 0 1600 -389.91288 -389.91288 12.807348 7.7415847 10.726168 19.954293 -389.91288 0 1700 -389.91328 -389.91328 -28.271412 -21.492285 -44.50526 -18.816691 -389.91328 0 1800 -389.91332 -389.91332 0.44487513 -3.3730092 2.9417515 1.7658832 -389.91332 0 1900 -389.91334 -389.91334 0.60527191 2.7211194 2.0388829 -2.9441865 -389.91334 0 2000 -389.91335 -389.91335 -0.029369621 -0.46708842 -0.93728253 1.3162621 -389.91335 0 2100 -389.91335 -389.91335 -1.3635222 -2.0488522 -2.5843413 0.54262692 -389.91335 0 2200 -389.91335 -389.91335 0.60387251 1.3627448 0.71981553 -0.27094279 -389.91335 0 2300 -389.91335 -389.91335 0.53427589 0.83946771 -0.097155514 0.86051548 -389.91335 0 2400 -389.91335 -389.91335 1.2373444 1.7033307 0.63391461 1.3747878 -389.91335 0 2500 -389.91335 -389.91335 7.9195123e-05 0.16202131 0.0084683262 -0.17025205 -389.91335 0 2600 -389.91335 -389.91335 0.053225258 -0.039153351 0.078778822 0.1200503 -389.91335 0 2700 -389.91335 -389.91335 -0.029171677 -0.04665792 -0.08214301 0.041285898 -389.91335 0 2800 -389.91335 -389.91335 0.00065492186 0.016315157 0.036802701 -0.051153093 -389.91335 0 2900 -389.91335 -389.91335 0.0039080113 0.0084744803 0.0090212798 -0.0057717263 -389.91335 0 3000 -389.91335 -389.91335 2.2967813e-06 9.1032422e-05 -4.0794881e-05 -4.3347197e-05 -389.91335 0 3100 -389.91335 -389.91335 2.7588111e-07 7.1538343e-06 -9.7862398e-06 3.4600488e-06 -389.91335 0 3166 -389.91335 -389.91335 -4.2727227e-07 -6.5997516e-06 1.4893303e-05 -9.5753679e-06 -389.91335 0 Loop time of 2.50411 on 1 procs for 3166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.118914129 -389.913353936 -389.913353936 Force two-norm initial, final = 24.2038 2.27971e-08 Force max component initial, final = 22.2552 1.79081e-08 Final line search alpha, max atom move = 1 1.79081e-08 Iterations, force evaluations = 3166 6326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8205 | 1.8205 | 1.8205 | 0.0 | 72.70 Neigh | 0.36883 | 0.36883 | 0.36883 | 0.0 | 14.73 Comm | 0.094204 | 0.094204 | 0.094204 | 0.0 | 3.76 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2199 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1020 Dangerous builds = 644 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3166 -388.51975 -388.51975 4231.8074 2747.6559 -3214.1702 13161.936 -388.51975 0 3200 -389.37265 -389.37265 -48.829251 -388.30906 232.94202 8.879278 -389.37265 0 3300 -389.43265 -389.43265 -1526.113 -1064.0255 -2138.0458 -1376.2676 -389.43265 0 3400 -389.80132 -389.80132 482.8196 370.62433 440.45478 637.37969 -389.80132 0 3500 -389.85904 -389.85904 -670.1425 -990.10252 -573.06353 -447.26146 -389.85904 0 3600 -389.90275 -389.90275 12.356236 125.74614 -110.45507 21.777631 -389.90275 0 3700 -389.92347 -389.92347 -23.767981 29.313221 -157.06223 56.445063 -389.92347 0 3800 -389.93118 -389.93118 -63.427666 -57.93129 -87.49808 -44.853629 -389.93118 0 3900 -389.93536 -389.93536 -1.044268 -70.19313 -16.533283 83.593609 -389.93536 0 4000 -389.94191 -389.94191 -6.5326818 -54.073125 25.485999 8.9890808 -389.94191 0 4100 -389.94309 -389.94309 -4.3387718 -5.6052963 -4.5595193 -2.8515 -389.94309 0 4200 -389.9431 -389.9431 -0.63318122 3.5004201 5.7070549 -11.107019 -389.9431 0 4300 -389.94311 -389.94311 -1.8634528 -4.2326704 1.3095482 -2.6672363 -389.94311 0 4400 -389.94312 -389.94312 -2.1925348 -0.98075235 -2.142027 -3.4548251 -389.94312 0 4500 -389.94312 -389.94312 -0.039310077 0.0042526416 0.26503828 -0.38722115 -389.94312 0 4600 -389.94312 -389.94312 0.062880173 0.23001537 -0.068071608 0.026696754 -389.94312 0 4700 -389.94312 -389.94312 -0.083078741 -0.12789242 -0.12399892 0.0026551232 -389.94312 0 4800 -389.94312 -389.94312 -0.1144196 0.099221572 -0.14936954 -0.29311082 -389.94312 0 4900 -389.94312 -389.94312 0.063913298 0.19572175 0.058522992 -0.062504852 -389.94312 0 5000 -389.94312 -389.94312 0.00071374647 -0.0044232983 0.0070675088 -0.00050297113 -389.94312 0 5100 -389.94312 -389.94312 -0.00012978329 9.9372748e-05 -0.00022540689 -0.00026331572 -389.94312 0 5142 -389.94312 -389.94312 1.7626034e-05 5.4864456e-05 4.9133578e-05 -5.1119931e-05 -389.94312 0 Loop time of 1.64908 on 1 procs for 1976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.519747483 -389.943119908 -389.943119908 Force two-norm initial, final = 18.0209 7.6564e-07 Force max component initial, final = 15.8587 1.40095e-07 Final line search alpha, max atom move = 1 1.40095e-07 Iterations, force evaluations = 1976 3948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 71.77 Neigh | 0.26278 | 0.26278 | 0.26278 | 0.0 | 15.93 Comm | 0.061957 | 0.061957 | 0.061957 | 0.0 | 3.76 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1404 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 711 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -389.60845 -389.60845 1584.446 -715.70719 2076.3566 3392.6885 -389.60845 0 5200 -389.67927 -389.67927 -71.107365 -125.31219 -131.79412 43.784219 -389.67927 0 5300 -389.68347 -389.68347 2.0833961 2.5497755 2.6612203 1.0391925 -389.68347 0 5400 -389.68351 -389.68351 -0.5143484 -1.962256 -0.89710243 1.3163132 -389.68351 0 5500 -389.68352 -389.68352 -3.4420945 3.9127618 -9.1009352 -5.1381103 -389.68352 0 5600 -389.68352 -389.68352 0.38652093 -0.2441043 1.0486816 0.35498549 -389.68352 0 5700 -389.68352 -389.68352 0.13955652 -0.25621027 0.59119145 0.083688381 -389.68352 0 5800 -389.68352 -389.68352 0.14432033 -0.08644061 0.59393146 -0.074529844 -389.68352 0 5900 -389.68352 -389.68352 0.071768662 0.12193944 0.04978375 0.043582794 -389.68352 0 5933 -389.68352 -389.68352 -0.0085571642 -0.010040171 -0.0087453995 -0.0068859219 -389.68352 0 Loop time of 0.656027 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.608453482 -389.683518869 -389.683518869 Force two-norm initial, final = 4.98393 2.52308e-05 Force max component initial, final = 4.08683 1.21234e-05 Final line search alpha, max atom move = 1 1.21234e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51362 | 0.51362 | 0.51362 | 0.0 | 78.29 Neigh | 0.062667 | 0.062667 | 0.062667 | 0.0 | 9.55 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 3.29 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.05725 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 171 Dangerous builds = 109 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5933 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5933 -389.68343 -389.68343 -2.1642068 -3.8532817 -4.2893176 1.6499788 -389.68343 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 5933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5933 -389.68343 -389.68343 -2.1642068 -3.8532817 -4.2893176 1.6499788 -389.68343 0 6000 -389.68343 -389.68343 0.026694557 0.049584512 0.011480573 0.019018584 -389.68343 0 6100 -389.68343 -389.68343 9.3745871e-05 0.00021451521 -4.1052957e-05 0.00010777536 -389.68343 0 6200 -389.68343 -389.68343 1.2932931e-07 1.0778607e-06 -1.3265338e-06 6.3666099e-07 -389.68343 0 6300 -389.68343 -389.68343 3.0532226e-09 -9.8366439e-09 -1.7201386e-08 3.6197697e-08 -389.68343 0 6317 -389.68343 -389.68343 -1.5077039e-08 -5.962481e-09 -3.1948074e-08 -7.3205612e-09 -389.68343 0 Loop time of 0.271778 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683429322 -389.683430081 -389.683430081 Force two-norm initial, final = 0.00841294 4.17271e-11 Force max component initial, final = 0.00517667 3.85573e-11 Final line search alpha, max atom move = 1 3.85573e-11 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23741 | 0.23741 | 0.23741 | 0.0 | 87.35 Neigh | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.35 Comm | 0.0077467 | 0.0077467 | 0.0077467 | 0.0 | 2.85 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.12 Other | | 0.02527 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6317 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6317 -389.6834 -389.6834 -2.6408914 -4.3602687 -4.6624258 1.1000204 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 6317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6317 -389.6834 -389.6834 -2.6408914 -4.3602687 -4.6624258 1.1000204 -389.6834 0 6400 -389.6834 -389.6834 0.00074304783 0.017089326 -0.00063087886 -0.014229303 -389.6834 0 6500 -389.6834 -389.6834 -0.00035261323 -8.2547206e-05 -0.00093276987 -4.252262e-05 -389.6834 0 6600 -389.6834 -389.6834 7.7046095e-06 9.1659706e-06 1.151574e-05 2.4321177e-06 -389.6834 0 6700 -389.6834 -389.6834 2.1243747e-07 1.3321281e-06 -7.0364511e-07 8.8294447e-09 -389.6834 0 6740 -389.6834 -389.6834 9.1736992e-09 4.4962187e-08 2.7557406e-08 -4.4998495e-08 -389.6834 0 Loop time of 0.305328 on 1 procs for 423 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683400742 -389.683401619 -389.683401619 Force two-norm initial, final = 0.00906015 1.01653e-10 Force max component initial, final = 0.00562695 5.43072e-11 Final line search alpha, max atom move = 1 5.43072e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26592 | 0.26592 | 0.26592 | 0.0 | 87.09 Neigh | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.32 Comm | 0.0089712 | 0.0089712 | 0.0089712 | 0.0 | 2.94 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.11 Other | | 0.02901 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740 -389.68344 -389.68344 -3.1121768 -4.863336 -5.0419713 0.56877699 -389.68344 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 6740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740 -389.68344 -389.68344 -3.1121768 -4.863336 -5.0419713 0.56877699 -389.68344 0 6800 -389.68344 -389.68344 0.0079520815 0.0083571964 0.0057929827 0.0097060654 -389.68344 0 6900 -389.68344 -389.68344 1.7948344e-05 -9.0278194e-05 -1.8356272e-05 0.0001624795 -389.68344 0 7000 -389.68344 -389.68344 9.2022901e-07 2.9236191e-07 -2.1800705e-07 2.6863322e-06 -389.68344 0 7070 -389.68344 -389.68344 1.6422431e-10 -3.796313e-08 2.5850193e-08 1.260561e-08 -389.68344 0 Loop time of 0.261936 on 1 procs for 330 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 = -389.683436483 -389.683437487 -389.683437487 Force two-norm initial, final = 0.0097793 6.24601e-11 Force max component initial, final = 0.00608499 4.58164e-11 Final line search alpha, max atom move = 1 4.58164e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22809 | 0.22809 | 0.22809 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075154 | 0.0075154 | 0.0075154 | 0.0 | 2.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.13 Other | | 0.02592 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7070 -389.68341 -389.68341 1.6261825 2.5080029 2.5752413 -0.20469651 -389.68341 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 7070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7070 -389.68341 -389.68341 1.6261825 2.5080029 2.5752413 -0.20469651 -389.68341 0 7100 -389.68341 -389.68341 0.12213559 0.20700002 0.057344834 0.10206191 -389.68341 0 7200 -389.68341 -389.68341 9.830472e-05 0.00072886896 0.0001181715 -0.0005521263 -389.68341 0 7300 -389.68341 -389.68341 4.315592e-07 -2.9838028e-07 1.2338446e-06 3.5921333e-07 -389.68341 0 7400 -389.68341 -389.68341 -8.4315894e-08 -1.1351944e-07 -1.4509601e-07 5.6677769e-09 -389.68341 0 7468 -389.68341 -389.68341 -3.1988971e-09 -1.9191272e-09 -6.9794891e-09 -6.9807483e-10 -389.68341 0 Loop time of 0.291959 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683411007 -389.683411267 -389.683411267 Force two-norm initial, final = 0.0050001 9.20947e-12 Force max component initial, final = 0.00310796 8.4233e-12 Final line search alpha, max atom move = 1 8.4233e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25517 | 0.25517 | 0.25517 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083616 | 0.0083616 | 0.0083616 | 0.0 | 2.86 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.13 Other | | 0.02798 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7468 -389.6834 -389.6834 1.5100015 2.3845051 2.4802886 -0.33478924 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 7468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7468 -389.6834 -389.6834 1.5100015 2.3845051 2.4802886 -0.33478924 -389.6834 0 7500 -389.6834 -389.6834 0.00063013929 -0.0022452521 0.0022149881 0.0019206819 -389.6834 0 7600 -389.6834 -389.6834 7.1335693e-06 -1.016819e-05 -6.5721219e-05 9.7290117e-05 -389.6834 0 7700 -389.6834 -389.6834 1.4296593e-07 5.3213947e-07 -9.8395622e-08 -4.8460488e-09 -389.6834 0 7790 -389.6834 -389.6834 -7.6117362e-09 -2.0819774e-08 -1.7933348e-08 1.5917913e-08 -389.6834 0 Loop time of 0.227659 on 1 procs for 322 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 = -389.683401375 -389.683401619 -389.683401619 Force two-norm initial, final = 0.00481389 4.86284e-11 Force max component initial, final = 0.00299337 2.51267e-11 Final line search alpha, max atom move = 1 2.51267e-11 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1995 | 0.1995 | 0.1995 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064554 | 0.0064554 | 0.0064554 | 0.0 | 2.84 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.13 Other | | 0.02135 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7790 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7790 -389.68341 -389.68341 1.391366 2.2578542 2.3850616 -0.46881767 -389.68341 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 7790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7790 -389.68341 -389.68341 1.391366 2.2578542 2.3850616 -0.46881767 -389.68341 0 7800 -389.68341 -389.68341 0.22229731 0.29648161 0.22421388 0.14619644 -389.68341 0 7900 -389.68341 -389.68341 4.3616886e-05 1.0919507e-05 0.00015478268 -3.4851535e-05 -389.68341 0 7958 -389.68341 -389.68341 4.0955186e-05 4.1990241e-05 2.7043611e-05 5.3831705e-05 -389.68341 0 Loop time of 0.124757 on 1 procs for 168 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 = -389.683407828 -389.683408055 -389.683408055 Force two-norm initial, final = 0.0046322 9.53775e-08 Force max component initial, final = 0.00287845 6.49679e-08 Final line search alpha, max atom move = 1 6.49679e-08 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10892 | 0.10892 | 0.10892 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036459 | 0.0036459 | 0.0036459 | 0.0 | 2.92 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.12 Other | | 0.012 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -389.6834 -389.6834 -0.67725703 -1.1083953 -1.1790594 0.2556836 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 7958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -389.6834 -389.6834 -0.67725703 -1.1083953 -1.1790594 0.2556836 -389.6834 0 8000 -389.6834 -389.6834 0.0067120454 0.014856045 7.6106121e-05 0.0052039855 -389.6834 0 8100 -389.6834 -389.6834 -0.00016009662 -0.00025983671 1.6389271e-05 -0.00023684241 -389.6834 0 8200 -389.6834 -389.6834 5.2185183e-07 5.7522799e-07 3.9423959e-07 5.9608791e-07 -389.6834 0 8279 -389.6834 -389.6834 1.6759488e-08 1.2836853e-09 6.7897233e-09 4.2205055e-08 -389.6834 0 Loop time of 0.225413 on 1 procs for 321 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 = -389.683402801 -389.683402857 -389.683402857 Force two-norm initial, final = 0.00228958 5.47544e-11 Force max component initial, final = 0.00142297 5.0936e-11 Final line search alpha, max atom move = 1 5.0936e-11 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19711 | 0.19711 | 0.19711 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064697 | 0.0064697 | 0.0064697 | 0.0 | 2.87 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.13 Other | | 0.0215 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8279 -389.6834 -389.6834 -0.7083681 -1.142211 -1.2029157 0.22002241 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 8279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8279 -389.6834 -389.6834 -0.7083681 -1.142211 -1.2029157 0.22002241 -389.6834 0 8300 -389.6834 -389.6834 0.037458388 0.016929384 0.036747166 0.058698613 -389.6834 0 8400 -389.6834 -389.6834 7.0804162e-05 9.1507494e-05 6.2769214e-05 5.8135779e-05 -389.6834 0 8500 -389.6834 -389.6834 5.8184844e-06 5.2748096e-06 8.5780836e-06 3.6025602e-06 -389.6834 0 8554 -389.6834 -389.6834 -9.382292e-08 3.7056611e-07 -2.8198184e-07 -3.7005303e-07 -389.6834 0 Loop time of 0.210819 on 1 procs for 275 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 = -389.683401561 -389.683401619 -389.683401619 Force two-norm initial, final = 0.00233549 7.57799e-10 Force max component initial, final = 0.00145176 4.47225e-10 Final line search alpha, max atom move = 1 4.47225e-10 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18398 | 0.18398 | 0.18398 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061491 | 0.0061491 | 0.0061491 | 0.0 | 2.92 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.13 Other | | 0.02036 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8554 -389.6834 -389.6834 -0.73734682 -1.1729748 -1.2265095 0.18744381 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 8554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8554 -389.6834 -389.6834 -0.73734682 -1.1729748 -1.2265095 0.18744381 -389.6834 0 8600 -389.6834 -389.6834 0.0071259156 0.00052983776 0.012706706 0.0081412028 -389.6834 0 8700 -389.6834 -389.6834 6.4403587e-05 9.0515937e-05 0.00010089759 1.7972304e-06 -389.6834 0 8800 -389.6834 -389.6834 5.6144508e-08 1.2554568e-06 -9.0053644e-08 -9.9696967e-07 -389.6834 0 8891 -389.6834 -389.6834 -4.0506053e-09 -3.2551221e-09 -4.3126226e-09 -4.5840714e-09 -389.6834 0 Loop time of 0.249608 on 1 procs for 337 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 = -389.683404342 -389.683404402 -389.683404402 Force two-norm initial, final = 0.00238 1.18626e-11 Force max component initial, final = 0.00148023 5.53236e-12 Final line search alpha, max atom move = 1 5.53236e-12 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2176 | 0.2176 | 0.2176 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072658 | 0.0072658 | 0.0072658 | 0.0 | 2.91 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.13 Other | | 0.02437 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8891 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8891 -389.6834 -389.6834 0.37300346 0.59118679 0.61664937 -0.088825789 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 8891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8891 -389.6834 -389.6834 0.37300346 0.59118679 0.61664937 -0.088825789 -389.6834 0 8900 -389.6834 -389.6834 -0.00063508668 0.026229444 -0.0043817573 -0.023752947 -389.6834 0 9000 -389.6834 -389.6834 0.00010770922 0.00010656687 0.00014406393 7.249686e-05 -389.6834 0 9100 -389.6834 -389.6834 -1.3638419e-07 -2.1454884e-07 -1.2480748e-06 1.0534711e-06 -389.6834 0 9200 -389.6834 -389.6834 -1.2561606e-07 -2.4375496e-08 -1.7601194e-07 -1.7646075e-07 -389.6834 0 9224 -389.6834 -389.6834 -1.4590284e-09 -7.765478e-09 2.5873837e-08 -2.2485444e-08 -389.6834 0 Loop time of 0.238174 on 1 procs for 333 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 = -389.683402489 -389.683402504 -389.683402504 Force two-norm initial, final = 0.00119661 4.65139e-11 Force max component initial, final = 0.000744214 3.12263e-11 Final line search alpha, max atom move = 1 3.12263e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20824 | 0.20824 | 0.20824 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068195 | 0.0068195 | 0.0068195 | 0.0 | 2.86 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.13 Other | | 0.02274 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -389.6834 -389.6834 0.3657932 0.58358575 0.61066861 -0.096874754 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 9224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -389.6834 -389.6834 0.3657932 0.58358575 0.61066861 -0.096874754 -389.6834 0 9279 -389.6834 -389.6834 -0.00019695662 0.0098433989 0.00096614044 -0.011400409 -389.6834 0 Loop time of 0.0388501 on 1 procs for 55 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 = -389.683401604 -389.683401619 -389.683401619 Force two-norm initial, final = 0.00118536 1.82754e-05 Force max component initial, final = 0.000736996 1.37588e-05 Final line search alpha, max atom move = 1 1.37588e-05 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034039 | 0.034039 | 0.034039 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.12 Other | | 0.003667 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9279 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9279 -389.6834 -389.6834 0.35850867 0.58596273 0.60575761 -0.11619433 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 9279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9279 -389.6834 -389.6834 0.35850867 0.58596273 0.60575761 -0.11619433 -389.6834 0 9300 -389.6834 -389.6834 -0.020453534 -0.029938379 -0.0069840244 -0.024438199 -389.6834 0 9400 -389.6834 -389.6834 9.2688196e-05 0.00031773003 7.4807063e-05 -0.00011447251 -389.6834 0 9500 -389.6834 -389.6834 1.7905309e-09 -2.0272296e-07 -1.2472127e-07 3.3281582e-07 -389.6834 0 9600 -389.6834 -389.6834 1.1162373e-09 1.2988387e-09 -2.2907574e-09 4.3406307e-09 -389.6834 0 9606 -389.6834 -389.6834 -8.2999591e-10 2.9309919e-09 -1.984901e-09 -3.4360786e-09 -389.6834 0 Loop time of 0.243616 on 1 procs for 327 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683401724 -389.683401739 -389.683401739 Force two-norm initial, final = 0.00118374 6.54063e-12 Force max component initial, final = 0.000731069 4.1469e-12 Final line search alpha, max atom move = 1 4.1469e-12 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21247 | 0.21247 | 0.21247 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070634 | 0.0070634 | 0.0070634 | 0.0 | 2.90 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.04 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.02369 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9606 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9606 -389.6834 -389.6834 -0.17824928 -0.28684684 -0.3015656 0.053664616 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 9606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9606 -389.6834 -389.6834 -0.17824928 -0.28684684 -0.3015656 0.053664616 -389.6834 0 9700 -389.6834 -389.6834 4.3878064e-05 -1.9529772e-05 3.8241238e-05 0.00011292273 -389.6834 0 9800 -389.6834 -389.6834 7.3163094e-08 -3.4130785e-07 2.8848841e-07 2.7230872e-07 -389.6834 0 9874 -389.6834 -389.6834 -4.9801995e-08 -7.3610482e-08 -4.1033991e-08 -3.4761511e-08 -389.6834 0 Loop time of 0.198115 on 1 procs for 268 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.68340155 -389.683401554 -389.683401554 Force two-norm initial, final = 0.000585567 1.10346e-10 Force max component initial, final = 0.00036395 8.88382e-11 Final line search alpha, max atom move = 1 8.88382e-11 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17298 | 0.17298 | 0.17298 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057554 | 0.0057554 | 0.0057554 | 0.0 | 2.91 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.13 Other | | 0.0191 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9874 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9874 -389.6834 -389.6834 -0.18008996 -0.28881353 -0.30302577 0.051569425 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 9874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9874 -389.6834 -389.6834 -0.18008996 -0.28881353 -0.30302577 0.051569425 -389.6834 0 9900 -389.6834 -389.6834 3.9088355e-05 -0.0012834305 -0.00039472956 0.0017954251 -389.6834 0 10000 -389.6834 -389.6834 -2.2602077e-05 -2.3225699e-05 -2.9278517e-05 -1.5302014e-05 -389.6834 0 10100 -389.6834 -389.6834 -4.1321405e-08 -1.0107297e-07 3.9298811e-08 -6.2190062e-08 -389.6834 0 10119 -389.6834 -389.6834 6.6390127e-09 1.2119497e-08 -8.5807067e-09 1.6378247e-08 -389.6834 0 Loop time of 0.173715 on 1 procs for 245 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 = -389.683401615 -389.683401619 -389.683401619 Force two-norm initial, final = 0.000588359 2.99502e-11 Force max component initial, final = 0.000365712 1.97664e-11 Final line search alpha, max atom move = 1 1.97664e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15141 | 0.15141 | 0.15141 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049734 | 0.0049734 | 0.0049734 | 0.0 | 2.86 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.12 Other | | 0.01707 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -389.6834 -389.6834 0.090312739 0.14469818 0.15172169 -0.02548165 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 10119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -389.6834 -389.6834 0.090312739 0.14469818 0.15172169 -0.02548165 -389.6834 0 10200 -389.6834 -389.6834 8.3835114e-06 0.00012076236 3.1582939e-05 -0.00012719477 -389.6834 0 10300 -389.6834 -389.6834 1.3939441e-07 -5.2653752e-08 4.471558e-07 2.3681189e-08 -389.6834 0 10302 -389.6834 -389.6834 2.1707243e-09 -2.7427426e-09 -3.3791223e-09 1.2634038e-08 -389.6834 0 Loop time of 0.132295 on 1 procs for 183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.683401554 -389.683401555 -389.683401555 Force two-norm initial, final = 0.000294582 4.0495e-11 Force max component initial, final = 0.000183108 1.52476e-11 Final line search alpha, max atom move = 1 1.52476e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11573 | 0.11573 | 0.11573 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038049 | 0.0038049 | 0.0038049 | 0.0 | 2.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.13 Other | | 0.01256 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10302 -389.6834 -389.6834 0.089866953 0.14422748 0.15135368 -0.0259803 -389.6834 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: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 10302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10302 -389.6834 -389.6834 0.089866953 0.14422748 0.15135368 -0.0259803 -389.6834 0 10400 -389.6834 -389.6834 -1.0034284e-05 -1.4242427e-05 5.6588049e-06 -2.151923e-05 -389.6834 0 10500 -389.6834 -389.6834 3.664719e-08 -2.4898766e-08 7.8718251e-09 1.2696851e-07 -389.6834 0 10557 -389.6834 -389.6834 4.485799e-09 1.0523482e-08 1.6605547e-09 1.2733601e-09 -389.6834 0 Loop time of 0.17005 on 1 procs for 255 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 = -389.683401553 -389.683401554 -389.683401554 Force two-norm initial, final = 0.000293896 1.36105e-11 Force max component initial, final = 0.000182664 1.27005e-11 Final line search alpha, max atom move = 1 1.27005e-11 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14938 | 0.14938 | 0.14938 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048013 | 0.0048013 | 0.0048013 | 0.0 | 2.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.12 Other | | 0.01562 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 0 0) to (4.96209 2.86486 135.671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61611 5.72972 7.01745 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.11891 -388.11891 5960.45 -303.26205 -303.26205 18487.874 -388.11891 0 100 -389.47323 -389.47323 36.00869 -9.6958734 49.053851 68.668092 -389.47323 0 200 -389.48839 -389.48839 -9.418197 26.012667 -30.273284 -23.993974 -389.48839 0 300 -389.49007 -389.49007 24.532639 42.671665 9.4665266 21.459726 -389.49007 0 400 -389.49023 -389.49023 1.0216668 -0.1280549 4.6529987 -1.4599435 -389.49023 0 500 -389.49024 -389.49024 1.8072277 0.92317307 0.14327337 4.3552366 -389.49024 0 600 -389.49025 -389.49025 0.042901452 0.024669648 0.036399389 0.067635321 -389.49025 0 700 -389.49025 -389.49025 -0.0015745687 0.0008534111 -0.00094524404 -0.0046318731 -389.49025 0 800 -389.49025 -389.49025 5.5679843e-05 4.7152947e-05 4.4159355e-05 7.5727228e-05 -389.49025 0 900 -389.81969 -389.81969 -320.86014 -1240.7639 -527.31821 805.50173 -389.81969 0 1000 -389.87734 -389.87734 -20.21468 -19.692346 33.518368 -74.470061 -389.87734 0 1100 -389.89364 -389.89364 -48.922859 -170.9981 -18.90714 43.13666 -389.89364 0 1200 -389.90432 -389.90432 -146.44606 62.655041 -415.93323 -86.06 -389.90432 0 1300 -389.90931 -389.90931 -38.782576 -127.50758 41.159586 -29.999735 -389.90931 0 1400 -389.91094 -389.91094 31.082468 -32.227569 32.933182 92.54179 -389.91094 0 1500 -389.91167 -389.91167 58.920062 31.303237 99.013183 46.443765 -389.91167 0 1600 -389.91288 -389.91288 12.807348 7.7415847 10.726168 19.954293 -389.91288 0 1700 -389.91328 -389.91328 -28.271412 -21.492285 -44.50526 -18.816691 -389.91328 0 1800 -389.91332 -389.91332 0.44487513 -3.3730092 2.9417515 1.7658832 -389.91332 0 1900 -389.91334 -389.91334 0.60527191 2.7211194 2.0388829 -2.9441865 -389.91334 0 2000 -389.91335 -389.91335 -0.029369621 -0.46708842 -0.93728253 1.3162621 -389.91335 0 2100 -389.91335 -389.91335 -1.3635222 -2.0488522 -2.5843413 0.54262692 -389.91335 0 2200 -389.91335 -389.91335 0.60387251 1.3627448 0.71981553 -0.27094279 -389.91335 0 2300 -389.91335 -389.91335 0.53427589 0.83946771 -0.097155514 0.86051548 -389.91335 0 2400 -389.91335 -389.91335 1.2373444 1.7033307 0.63391461 1.3747878 -389.91335 0 2500 -389.91335 -389.91335 7.9195123e-05 0.16202131 0.0084683262 -0.17025205 -389.91335 0 2600 -389.91335 -389.91335 0.053225258 -0.039153351 0.078778822 0.1200503 -389.91335 0 2700 -389.91335 -389.91335 -0.029171677 -0.04665792 -0.08214301 0.041285898 -389.91335 0 2800 -389.91335 -389.91335 0.00065492186 0.016315157 0.036802701 -0.051153093 -389.91335 0 2900 -389.91335 -389.91335 0.0039080113 0.0084744803 0.0090212798 -0.0057717263 -389.91335 0 3000 -389.91335 -389.91335 2.2967813e-06 9.1032422e-05 -4.0794881e-05 -4.3347197e-05 -389.91335 0 3100 -389.91335 -389.91335 2.7588111e-07 7.1538343e-06 -9.7862398e-06 3.4600488e-06 -389.91335 0 3166 -389.91335 -389.91335 -4.2727227e-07 -6.5997516e-06 1.4893303e-05 -9.5753679e-06 -389.91335 0 Loop time of 2.5208 on 1 procs for 3166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.118914129 -389.913353936 -389.913353936 Force two-norm initial, final = 24.2038 2.27971e-08 Force max component initial, final = 22.2552 1.79081e-08 Final line search alpha, max atom move = 1 1.79081e-08 Iterations, force evaluations = 3166 6326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.839 | 1.839 | 1.839 | 0.0 | 72.95 Neigh | 0.36499 | 0.36499 | 0.36499 | 0.0 | 14.48 Comm | 0.093784 | 0.093784 | 0.093784 | 0.0 | 3.72 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2224 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1020 Dangerous builds = 644 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3166 -388.51975 -388.51975 4231.8074 2747.6559 -3214.1702 13161.936 -388.51975 0 3200 -389.37265 -389.37265 -48.829251 -388.30906 232.94202 8.879278 -389.37265 0 3300 -389.43265 -389.43265 -1526.113 -1064.0255 -2138.0458 -1376.2676 -389.43265 0 3400 -389.80132 -389.80132 482.8196 370.62433 440.45478 637.37969 -389.80132 0 3500 -389.85904 -389.85904 -670.1425 -990.10252 -573.06353 -447.26146 -389.85904 0 3600 -389.90275 -389.90275 12.356236 125.74614 -110.45507 21.777631 -389.90275 0 3700 -389.92347 -389.92347 -23.767981 29.313221 -157.06223 56.445063 -389.92347 0 3800 -389.93118 -389.93118 -63.427666 -57.93129 -87.49808 -44.853629 -389.93118 0 3900 -389.93536 -389.93536 -1.044268 -70.19313 -16.533283 83.593609 -389.93536 0 4000 -389.94191 -389.94191 -6.5326818 -54.073125 25.485999 8.9890808 -389.94191 0 4100 -389.94309 -389.94309 -4.3387718 -5.6052963 -4.5595193 -2.8515 -389.94309 0 4200 -389.9431 -389.9431 -0.63318122 3.5004201 5.7070549 -11.107019 -389.9431 0 4300 -389.94311 -389.94311 -1.8634528 -4.2326704 1.3095482 -2.6672363 -389.94311 0 4400 -389.94312 -389.94312 -2.1925348 -0.98075235 -2.142027 -3.4548251 -389.94312 0 4500 -389.94312 -389.94312 -0.039310077 0.0042526416 0.26503828 -0.38722115 -389.94312 0 4600 -389.94312 -389.94312 0.062880173 0.23001537 -0.068071608 0.026696754 -389.94312 0 4700 -389.94312 -389.94312 -0.083078741 -0.12789242 -0.12399892 0.0026551232 -389.94312 0 4800 -389.94312 -389.94312 -0.1144196 0.099221572 -0.14936954 -0.29311082 -389.94312 0 4900 -389.94312 -389.94312 0.063913298 0.19572175 0.058522992 -0.062504852 -389.94312 0 5000 -389.94312 -389.94312 0.00071374647 -0.0044232983 0.0070675088 -0.00050297113 -389.94312 0 5100 -389.94312 -389.94312 -0.00012978329 9.9372748e-05 -0.00022540689 -0.00026331572 -389.94312 0 5142 -389.94312 -389.94312 1.7626034e-05 5.4864456e-05 4.9133578e-05 -5.1119931e-05 -389.94312 0 Loop time of 1.64439 on 1 procs for 1976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.519747483 -389.943119908 -389.943119908 Force two-norm initial, final = 18.0209 7.6564e-07 Force max component initial, final = 15.8587 1.40095e-07 Final line search alpha, max atom move = 1 1.40095e-07 Iterations, force evaluations = 1976 3948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 72.58 Neigh | 0.24757 | 0.24757 | 0.24757 | 0.0 | 15.06 Comm | 0.061034 | 0.061034 | 0.061034 | 0.0 | 3.71 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1418 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 711 Dangerous builds = 428 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -389.79018 -389.79018 897.59842 258.44083 258.09647 2176.258 -389.79018 0 5200 -389.81347 -389.81347 52.951169 2.863146 -30.259862 186.25022 -389.81347 0 5300 -389.81617 -389.81617 38.14047 24.978592 61.857996 27.584823 -389.81617 0 5400 -389.81631 -389.81631 3.3551786 2.6931649 -3.7473314 11.119702 -389.81631 0 5500 -389.81632 -389.81632 -0.97246775 -0.78578481 -1.1069346 -1.0246838 -389.81632 0 5600 -389.81632 -389.81632 -0.25549721 0.090489228 -0.26202328 -0.59495758 -389.81632 0 5700 -389.81632 -389.81632 0.0037336698 -0.013527103 0.045028531 -0.020300419 -389.81632 0 5800 -389.81632 -389.81632 -0.0014434709 -0.0003386905 0.008393424 -0.012385146 -389.81632 0 5900 -389.81632 -389.81632 0.00064812028 0.014430935 -0.012710891 0.00022431721 -389.81632 0 5967 -389.81632 -389.81632 -1.5667999e-06 -2.6488565e-06 -2.7242108e-06 6.7266758e-07 -389.81632 0 Loop time of 0.689705 on 1 procs for 825 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.790179793 -389.816318652 -389.816318652 Force two-norm initial, final = 2.67307 1.44337e-08 Force max component initial, final = 2.62152 3.28732e-09 Final line search alpha, max atom move = 1 3.28732e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54194 | 0.54194 | 0.54194 | 0.0 | 78.58 Neigh | 0.064459 | 0.064459 | 0.064459 | 0.0 | 9.35 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.05975 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5967 -389.582 -389.582 952.6892 -625.06173 1715.1213 1768.0081 -389.582 0 6000 -389.62356 -389.62356 25.696902 7.3019212 48.958508 20.830276 -389.62356 0 6100 -389.62519 -389.62519 -1.8150757 -12.338371 4.5670171 2.3261267 -389.62519 0 6200 -389.62521 -389.62521 -3.9225615 -6.5266125 -8.6035833 3.3625112 -389.62521 0 6300 -389.62521 -389.62521 -0.19945868 -0.24452539 -0.58940003 0.23554938 -389.62521 0 6400 -389.62521 -389.62521 -0.37326527 -1.0920791 -0.19506452 0.16734777 -389.62521 0 6484 -389.62521 -389.62521 0.032787279 0.049017428 0.045728443 0.0036159643 -389.62521 0 Loop time of 0.451213 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582004198 -389.625214329 -389.625214329 Force two-norm initial, final = 3.19823 8.69307e-05 Force max component initial, final = 2.13334 5.92278e-05 Final line search alpha, max atom move = 1 5.92278e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34174 | 0.34174 | 0.34174 | 0.0 | 75.74 Neigh | 0.055275 | 0.055275 | 0.055275 | 0.0 | 12.25 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 3.38 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.13 Other | | 0.03829 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6484 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6484 -389.6252 -389.6252 -2.8234913 -0.3262779 -2.4477422 -5.6964537 -389.6252 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 6484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6484 -389.6252 -389.6252 -2.8234913 -0.3262779 -2.4477422 -5.6964537 -389.6252 0 6500 -389.6252 -389.6252 0.52680301 -0.24270389 0.76125105 1.0618619 -389.6252 0 6600 -389.6252 -389.6252 0.01153923 0.0030531891 0.025917537 0.0056469625 -389.6252 0 6700 -389.6252 -389.6252 0.00053714735 0.00048043508 0.0005785502 0.00055245677 -389.6252 0 6800 -389.6252 -389.6252 1.3927234e-05 1.4434154e-05 8.0632188e-06 1.928433e-05 -389.6252 0 6900 -389.6252 -389.6252 -8.0855637e-09 -4.4024082e-08 -1.7824775e-09 2.1549868e-08 -389.6252 0 6950 -389.6252 -389.6252 7.0694001e-09 1.0144105e-08 4.8410284e-09 6.2230668e-09 -389.6252 0 Loop time of 0.340826 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6251978 -389.625198336 -389.625198336 Force two-norm initial, final = 0.00795116 1.67596e-11 Force max component initial, final = 0.00687983 1.22514e-11 Final line search alpha, max atom move = 1 1.22514e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29755 | 0.29755 | 0.29755 | 0.0 | 87.30 Neigh | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.19 Comm | 0.0097642 | 0.0097642 | 0.0097642 | 0.0 | 2.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.13 Other | | 0.03232 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6950 -389.6252 -389.6252 -3.2838064 -0.56373336 -2.8547737 -6.432912 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 6950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6950 -389.6252 -389.6252 -3.2838064 -0.56373336 -2.8547737 -6.432912 -389.6252 0 7000 -389.6252 -389.6252 0.16534087 -0.1411865 0.37172369 0.26548543 -389.6252 0 7100 -389.6252 -389.6252 0.036470346 0.10495331 0.03912561 -0.03466788 -389.6252 0 7200 -389.6252 -389.6252 0.016162814 -0.0098840091 -0.0075267355 0.065899187 -389.6252 0 7300 -389.6252 -389.6252 0.0033030709 0.0040006318 0.0038143536 0.0020942273 -389.6252 0 7400 -389.6252 -389.6252 1.3333184e-06 -9.3718158e-06 -8.0090166e-06 2.1380788e-05 -389.6252 0 7492 -389.6252 -389.6252 3.0601534e-08 -2.1075345e-08 3.031275e-08 8.2567197e-08 -389.6252 0 Loop time of 0.397084 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 = -389.625195103 -389.625195724 -389.625195724 Force two-norm initial, final = 0.008994 1.32313e-10 Force max component initial, final = 0.00776924 9.97191e-11 Final line search alpha, max atom move = 1 9.97191e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3461 | 0.3461 | 0.3461 | 0.0 | 87.16 Neigh | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.32 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 2.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.13 Other | | 0.03775 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7492 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7492 -389.62521 -389.62521 -3.7375387 -0.80904092 -3.2226648 -7.1809103 -389.62521 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 7492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7492 -389.62521 -389.62521 -3.7375387 -0.80904092 -3.2226648 -7.1809103 -389.62521 0 7500 -389.62521 -389.62521 0.5798638 5.0519662 -2.1507763 -1.1615985 -389.62521 0 7600 -389.62521 -389.62521 -0.0078234879 -0.0027375466 0.0024828049 -0.023215722 -389.62521 0 7700 -389.62521 -389.62521 -0.0018382107 -0.005227375 -0.0014658156 0.0011785583 -389.62521 0 7800 -389.62521 -389.62521 -0.00013708028 -0.0001828864 9.0708051e-05 -0.00031906248 -389.62521 0 7900 -389.62521 -389.62521 -5.3854397e-07 7.9505779e-07 -4.7919502e-07 -1.9314947e-06 -389.62521 0 7905 -389.62521 -389.62521 -1.798061e-05 -1.9506141e-05 -1.7622037e-05 -1.6813652e-05 -389.62521 0 Loop time of 0.316917 on 1 procs for 413 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 = -389.625208781 -389.625209496 -389.625209496 Force two-norm initial, final = 0.0100409 3.77165e-08 Force max component initial, final = 0.00867258 2.3558e-08 Final line search alpha, max atom move = 1 2.3558e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27549 | 0.27549 | 0.27549 | 0.0 | 86.93 Neigh | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.41 Comm | 0.0091045 | 0.0091045 | 0.0091045 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.14 Other | | 0.03051 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7905 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -389.6252 -389.6252 1.9314692 0.44771768 1.6596405 3.6870493 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 7905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -389.6252 -389.6252 1.9314692 0.44771768 1.6596405 3.6870493 -389.6252 0 8000 -389.6252 -389.6252 -0.020324677 -0.012928326 -0.038903241 -0.0091424625 -389.6252 0 8100 -389.6252 -389.6252 -0.0054365562 0.0059890275 0.0034131336 -0.02571183 -389.6252 0 8200 -389.6252 -389.6252 -0.003590328 0.006270946 -0.010143949 -0.0068979813 -389.6252 0 8300 -389.6252 -389.6252 1.5629271e-05 0.00028003588 -0.00034374235 0.00011059428 -389.6252 0 8400 -389.6252 -389.6252 -4.9948784e-07 -1.388782e-06 -1.0580496e-06 9.48368e-07 -389.6252 0 8426 -389.6252 -389.6252 -4.0634178e-08 -4.446625e-08 -3.8138968e-08 -3.9297315e-08 -389.6252 0 Loop time of 0.363296 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625200177 -389.625200362 -389.625200362 Force two-norm initial, final = 0.00515819 1.31438e-10 Force max component initial, final = 0.00445293 5.37029e-11 Final line search alpha, max atom move = 1 5.37029e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31836 | 0.31836 | 0.31836 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01031 | 0.01031 | 0.01031 | 0.0 | 2.84 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.14 Other | | 0.03403 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8426 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8426 -389.6252 -389.6252 1.8143816 0.37836415 1.56673 3.4980506 -389.6252 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 8426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8426 -389.6252 -389.6252 1.8143816 0.37836415 1.56673 3.4980506 -389.6252 0 8500 -389.6252 -389.6252 -0.026166434 -0.051509672 -0.068918116 0.041928486 -389.6252 0 8600 -389.6252 -389.6252 -0.00042567843 -0.0007929669 -0.000114652 -0.00036941639 -389.6252 0 8700 -389.6252 -389.6252 -2.6167683e-07 -1.9969503e-06 2.9336828e-06 -1.721763e-06 -389.6252 0 8800 -389.6252 -389.6252 -1.3361872e-08 -7.8958329e-09 -3.4623621e-08 2.4338381e-09 -389.6252 0 8841 -389.6252 -389.6252 1.1333432e-08 3.5093277e-08 1.4576554e-08 -1.5669536e-08 -389.6252 0 Loop time of 0.288615 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625195552 -389.625195724 -389.625195724 Force two-norm initial, final = 0.00489153 5.14179e-11 Force max component initial, final = 0.00422468 4.23831e-11 Final line search alpha, max atom move = 1 4.23831e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25331 | 0.25331 | 0.25331 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 2.83 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.13 Other | | 0.02668 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8841 -389.6252 -389.6252 1.6996664 0.31528364 1.4742552 3.3094603 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 8841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8841 -389.6252 -389.6252 1.6996664 0.31528364 1.4742552 3.3094603 -389.6252 0 8900 -389.6252 -389.6252 -0.0021197959 0.014368447 -0.030949897 0.010222062 -389.6252 0 9000 -389.6252 -389.6252 0.00050823954 0.0013883975 0.00085217755 -0.00071585638 -389.6252 0 9100 -389.6252 -389.6252 -5.2593315e-07 -5.0367564e-07 -2.122325e-06 1.0482011e-06 -389.6252 0 9200 -389.6252 -389.6252 8.1792703e-08 8.5904809e-08 8.9412236e-08 7.0061064e-08 -389.6252 0 9295 -389.6252 -389.6252 4.1196914e-09 1.0757234e-08 -2.6937746e-08 2.8539587e-08 -389.6252 0 Loop time of 0.328711 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625195017 -389.625195178 -389.625195178 Force two-norm initial, final = 0.00462754 4.96441e-11 Force max component initial, final = 0.00399693 3.4468e-11 Final line search alpha, max atom move = 1 3.4468e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28768 | 0.28768 | 0.28768 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009259 | 0.009259 | 0.009259 | 0.0 | 2.82 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.13 Other | | 0.03126 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9295 -389.6252 -389.6252 1.5900149 0.2618103 1.3831841 3.1250502 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 9295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9295 -389.6252 -389.6252 1.5900149 0.2618103 1.3831841 3.1250502 -389.6252 0 9300 -389.6252 -389.6252 -0.32593034 -0.14435096 -0.30503891 -0.52840114 -389.6252 0 9400 -389.6252 -389.6252 0.017214901 0.0055411637 -0.0038652298 0.049968769 -389.6252 0 9500 -389.6252 -389.6252 9.3002298e-05 -0.00016489544 -0.0001256429 0.00056954523 -389.6252 0 9600 -389.6252 -389.6252 4.3049225e-06 -1.2034225e-05 4.572467e-06 2.0376526e-05 -389.6252 0 9616 -389.6252 -389.6252 1.3516292e-06 1.0118442e-05 -3.670275e-07 -5.6965272e-06 -389.6252 0 Loop time of 0.233732 on 1 procs for 321 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 = -389.625198186 -389.625198336 -389.625198336 Force two-norm initial, final = 0.00437106 1.4406e-08 Force max component initial, final = 0.00377422 1.22204e-08 Final line search alpha, max atom move = 1 1.22204e-08 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20409 | 0.20409 | 0.20409 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006721 | 0.006721 | 0.006721 | 0.0 | 2.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.15 Other | | 0.02251 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -389.6252 -389.6252 -0.78051666 -0.12266908 -0.67982504 -1.5390559 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 9616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -389.6252 -389.6252 -0.78051666 -0.12266908 -0.67982504 -1.5390559 -389.6252 0 9700 -389.6252 -389.6252 -0.0014244427 0.023722732 -0.017594085 -0.010401975 -389.6252 0 9773 -389.6252 -389.6252 0.0043168388 0.0045585709 0.0034707768 0.0049211686 -389.6252 0 Loop time of 0.107178 on 1 procs for 157 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 = -389.625196281 -389.625196318 -389.625196318 Force two-norm initial, final = 0.00215278 9.15525e-06 Force max component initial, final = 0.00185877 5.94346e-06 Final line search alpha, max atom move = 1 5.94346e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094136 | 0.094136 | 0.094136 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003036 | 0.003036 | 0.003036 | 0.0 | 2.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.13 Other | | 0.009847 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9773 -389.6252 -389.6252 -0.80386311 -0.13146317 -0.69928535 -1.5808408 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 9773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9773 -389.6252 -389.6252 -0.80386311 -0.13146317 -0.69928535 -1.5808408 -389.6252 0 9800 -389.6252 -389.6252 -0.05583235 -0.085054192 -0.059899634 -0.022543223 -389.6252 0 9900 -389.6252 -389.6252 -0.0058921183 0.0092947864 -0.017277866 -0.0096932752 -389.6252 0 10000 -389.6252 -389.6252 7.3212919e-05 5.6638557e-05 8.1032637e-05 8.1967565e-05 -389.6252 0 10100 -389.6252 -389.6252 -1.0625893e-06 -1.1454624e-06 -5.7335202e-07 -1.4689534e-06 -389.6252 0 10200 -389.6252 -389.6252 -5.5442084e-09 2.7886497e-08 -4.7109065e-09 -3.9808216e-08 -389.6252 0 10229 -389.6252 -389.6252 9.0405603e-09 7.4534519e-09 9.1949215e-09 1.0473308e-08 -389.6252 0 Loop time of 0.333973 on 1 procs for 456 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 = -389.62519514 -389.625195178 -389.625195178 Force two-norm initial, final = 0.0022104 2.68177e-11 Force max component initial, final = 0.00190923 1.26489e-11 Final line search alpha, max atom move = 1 1.26489e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29225 | 0.29225 | 0.29225 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096714 | 0.0096714 | 0.0096714 | 0.0 | 2.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.03154 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10229 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10229 -389.62519 -389.62519 -0.83461853 -0.14806424 -0.72517936 -1.630612 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 10229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10229 -389.62519 -389.62519 -0.83461853 -0.14806424 -0.72517936 -1.630612 -389.62519 0 10300 -389.62519 -389.62519 0.00030973803 -8.8041171e-05 0.00085657674 0.00016067851 -389.62519 0 10400 -389.62519 -389.62519 7.5485232e-05 6.621663e-05 9.088171e-05 6.9357357e-05 -389.62519 0 10433 -389.62519 -389.62519 1.5177655e-06 4.0734009e-07 3.0301729e-06 1.1157836e-06 -389.62519 0 Loop time of 0.143429 on 1 procs for 204 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 = -389.625194925 -389.625194965 -389.625194965 Force two-norm initial, final = 0.00227991 1.47734e-08 Force max component initial, final = 0.00196934 3.96109e-09 Final line search alpha, max atom move = 1 3.96109e-09 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12571 | 0.12571 | 0.12571 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041094 | 0.0041094 | 0.0041094 | 0.0 | 2.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.14 Other | | 0.01337 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10433 -389.6252 -389.6252 -0.86343667 -0.16366906 -0.74832781 -1.6783131 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 10433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10433 -389.6252 -389.6252 -0.86343667 -0.16366906 -0.74832781 -1.6783131 -389.6252 0 10500 -389.6252 -389.6252 -0.034914132 -0.072172344 -0.0087442053 -0.023825847 -389.6252 0 10600 -389.6252 -389.6252 -0.00037293687 -0.00051853068 -0.00015650246 -0.00044377748 -389.6252 0 10690 -389.6252 -389.6252 -0.00013510546 -0.00017450758 -0.00014180859 -8.9000208e-05 -389.6252 0 Loop time of 0.191834 on 1 procs for 257 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625195684 -389.625195724 -389.625195724 Force two-norm initial, final = 0.00234636 3.03572e-07 Force max component initial, final = 0.00202695 2.10758e-07 Final line search alpha, max atom move = 1 2.10758e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16744 | 0.16744 | 0.16744 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054948 | 0.0054948 | 0.0054948 | 0.0 | 2.86 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.14 Other | | 0.0186 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10690 -389.6252 -389.6252 0.43526114 0.083876382 0.37702721 0.84487982 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 10690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10690 -389.6252 -389.6252 0.43526114 0.083876382 0.37702721 0.84487982 -389.6252 0 10700 -389.6252 -389.6252 0.084679663 0.50985908 0.12073529 -0.37655538 -389.6252 0 10800 -389.6252 -389.6252 0.00024989003 1.5755033e-05 -0.0030391774 0.0037730925 -389.6252 0 10865 -389.6252 -389.6252 -5.2842759e-06 8.409645e-05 -5.7198064e-05 -4.2751214e-05 -389.6252 0 Loop time of 0.128156 on 1 procs for 175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625195209 -389.62519522 -389.62519522 Force two-norm initial, final = 0.00118123 1.34408e-07 Force max component initial, final = 0.00102038 1.01566e-07 Final line search alpha, max atom move = 1 1.01566e-07 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11204 | 0.11204 | 0.11204 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037467 | 0.0037467 | 0.0037467 | 0.0 | 2.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.14 Other | | 0.01217 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10865 -389.62519 -389.62519 0.42846771 0.080636987 0.37129416 0.83347198 -389.62519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 10865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10865 -389.62519 -389.62519 0.42846771 0.080636987 0.37129416 0.83347198 -389.62519 0 10900 -389.62519 -389.62519 0.095508073 0.054816925 0.12232061 0.10938668 -389.62519 0 11000 -389.62519 -389.62519 -0.00028372689 -0.00070042044 0.00060796557 -0.00075872578 -389.62519 0 11100 -389.62519 -389.62519 -1.3769227e-06 -5.3483701e-06 4.4624505e-07 7.7135693e-07 -389.62519 0 11200 -389.62519 -389.62519 -3.6022847e-09 8.8677634e-10 -1.7578034e-08 5.8844032e-09 -389.62519 0 11256 -389.62519 -389.62519 1.0621822e-10 -2.377823e-10 -9.1265797e-10 1.4690949e-09 -389.62519 0 Loop time of 0.287632 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625194954 -389.625194965 -389.625194965 Force two-norm initial, final = 0.00116527 4.91628e-12 Force max component initial, final = 0.00100661 1.77427e-12 Final line search alpha, max atom move = 1 1.77427e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25154 | 0.25154 | 0.25154 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082991 | 0.0082991 | 0.0082991 | 0.0 | 2.89 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02734 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11256 -389.62519 -389.62519 0.42114277 0.076479421 0.36552574 0.82142314 -389.62519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 11256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11256 -389.62519 -389.62519 0.42114277 0.076479421 0.36552574 0.82142314 -389.62519 0 11300 -389.62519 -389.62519 -0.0044932271 -0.001033468 -0.0037798194 -0.0086663938 -389.62519 0 11400 -389.62519 -389.62519 0.00043444809 0.0011139812 -0.00086446818 0.0010538312 -389.62519 0 11500 -389.62519 -389.62519 1.4072042e-05 1.7002597e-05 7.3290574e-06 1.7884473e-05 -389.62519 0 11593 -389.62519 -389.62519 7.7974577e-09 1.1129245e-08 5.262043e-10 1.1736924e-08 -389.62519 0 Loop time of 0.234313 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 = -389.625194943 -389.625194953 -389.625194953 Force two-norm initial, final = 0.0011485 2.00812e-11 Force max component initial, final = 0.000992056 1.4175e-11 Final line search alpha, max atom move = 1 1.4175e-11 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20519 | 0.20519 | 0.20519 | 0.0 | 87.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006747 | 0.006747 | 0.006747 | 0.0 | 2.88 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.03 Modify | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.14 Other | | 0.02199 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11593 -389.6252 -389.6252 0.41385307 0.072432334 0.35983347 0.8092934 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 11593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11593 -389.6252 -389.6252 0.41385307 0.072432334 0.35983347 0.8092934 -389.6252 0 11600 -389.6252 -389.6252 -0.32443382 -0.46827301 -0.17525126 -0.32977719 -389.6252 0 11700 -389.6252 -389.6252 0.00050570382 -0.0032146761 0.0018747627 0.0028570248 -389.6252 0 11800 -389.6252 -389.6252 8.2084264e-07 -9.8466604e-06 7.2644414e-06 5.044747e-06 -389.6252 0 11900 -389.6252 -389.6252 1.2687787e-07 1.7051572e-07 2.7620179e-07 -6.6083879e-08 -389.6252 0 11949 -389.6252 -389.6252 -4.913532e-09 4.8790069e-09 -3.5245618e-09 -1.6095041e-08 -389.6252 0 Loop time of 0.256043 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625195168 -389.625195178 -389.625195178 Force two-norm initial, final = 0.0011317 2.15349e-11 Force max component initial, final = 0.000977408 1.94385e-11 Final line search alpha, max atom move = 1 1.94385e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22417 | 0.22417 | 0.22417 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073178 | 0.0073178 | 0.0073178 | 0.0 | 2.86 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.14 Other | | 0.02413 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11949 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11949 -389.6252 -389.6252 -0.20602631 -0.035691697 -0.17919203 -0.40319521 -389.6252 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 11949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11949 -389.6252 -389.6252 -0.20602631 -0.035691697 -0.17919203 -0.40319521 -389.6252 0 12000 -389.6252 -389.6252 0.001296671 -0.01093757 0.0042854881 0.010542095 -389.6252 0 12100 -389.6252 -389.6252 5.873658e-06 4.4898965e-05 -4.3163178e-06 -2.2961673e-05 -389.6252 0 12200 -389.6252 -389.6252 9.9117042e-08 -5.1849341e-08 2.1627074e-07 1.3292973e-07 -389.6252 0 12300 -389.6252 -389.6252 9.3793866e-09 -1.2018285e-08 2.2551605e-08 1.760484e-08 -389.6252 0 12377 -389.6252 -389.6252 -8.1930894e-09 8.9937734e-09 -1.3179091e-08 -2.0393951e-08 -389.6252 0 Loop time of 0.306426 on 1 procs for 428 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 = -389.625195034 -389.625195036 -389.625195036 Force two-norm initial, final = 0.00056382 3.21954e-11 Force max component initial, final = 0.000486951 2.46304e-11 Final line search alpha, max atom move = 1 2.46304e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26803 | 0.26803 | 0.26803 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088322 | 0.0088322 | 0.0088322 | 0.0 | 2.88 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.13 Other | | 0.02909 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12377 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12377 -389.62519 -389.62519 -0.20773643 -0.036534098 -0.18059893 -0.40607625 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 12377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12377 -389.62519 -389.62519 -0.20773643 -0.036534098 -0.18059893 -0.40607625 -389.62519 0 12400 -389.62519 -389.62519 0.0028371724 0.0068128179 0.0076904844 -0.0059917851 -389.62519 0 12500 -389.62519 -389.62519 0.00016050057 -0.00030933153 -0.00030544656 0.0010962798 -389.62519 0 12600 -389.62519 -389.62519 7.0455742e-07 6.5701029e-06 7.038526e-06 -1.1494957e-05 -389.62519 0 12700 -389.62519 -389.62519 -4.2392314e-09 -8.591868e-09 4.9696479e-09 -9.0954742e-09 -389.62519 0 12709 -389.62519 -389.62519 7.9410114e-08 6.2243927e-08 1.0866835e-07 6.7318064e-08 -389.62519 0 Loop time of 0.249507 on 1 procs for 332 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 = -389.62519495 -389.625194953 -389.625194953 Force two-norm initial, final = 0.000567821 1.72302e-10 Force max component initial, final = 0.00049043 1.31242e-10 Final line search alpha, max atom move = 1 1.31242e-10 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21805 | 0.21805 | 0.21805 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071249 | 0.0071249 | 0.0071249 | 0.0 | 2.86 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.13 Other | | 0.02393 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -389.62519 -389.62519 -0.20958815 -0.037595248 -0.18201052 -0.40915869 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 12709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12709 -389.62519 -389.62519 -0.20958815 -0.037595248 -0.18201052 -0.40915869 -389.62519 0 12800 -389.62519 -389.62519 0.0003717308 -3.9727907e-05 0.00064480457 0.00051011575 -389.62519 0 12900 -389.62519 -389.62519 4.7779839e-06 4.5529214e-06 4.3669176e-06 5.4141128e-06 -389.62519 0 13000 -389.62519 -389.62519 5.2981416e-08 7.3814477e-08 5.9373751e-08 2.5756019e-08 -389.62519 0 13028 -389.62519 -389.62519 -4.5048554e-08 -2.3263397e-08 -7.9340478e-08 -3.2541785e-08 -389.62519 0 Loop time of 0.227126 on 1 procs for 319 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 = -389.625194926 -389.625194929 -389.625194929 Force two-norm initial, final = 0.000572074 1.08089e-10 Force max component initial, final = 0.000494153 9.58218e-11 Final line search alpha, max atom move = 1 9.58218e-11 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19909 | 0.19909 | 0.19909 | 0.0 | 87.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064242 | 0.0064242 | 0.0064242 | 0.0 | 2.83 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.14 Other | | 0.02125 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13028 -389.62519 -389.62519 -0.211457 -0.038667498 -0.1834687 -0.41223481 -389.62519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 13028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13028 -389.62519 -389.62519 -0.211457 -0.038667498 -0.1834687 -0.41223481 -389.62519 0 13100 -389.62519 -389.62519 -8.9890401e-05 3.6029299e-05 -0.00025041077 -5.5289733e-05 -389.62519 0 13200 -389.62519 -389.62519 -1.9738871e-06 -5.1501422e-06 -7.1269589e-06 6.3554398e-06 -389.62519 0 13300 -389.62519 -389.62519 -1.4481259e-07 -3.5622981e-07 1.2525023e-08 -9.0732968e-08 -389.62519 0 13356 -389.62519 -389.62519 -1.7725444e-10 -1.5423891e-09 1.1397165e-09 -1.2909069e-10 -389.62519 0 Loop time of 0.253338 on 1 procs for 328 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625194962 -389.625194965 -389.625194965 Force two-norm initial, final = 0.000576347 5.41764e-12 Force max component initial, final = 0.000497868 1.86279e-12 Final line search alpha, max atom move = 1 1.86279e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22037 | 0.22037 | 0.22037 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074637 | 0.0074637 | 0.0074637 | 0.0 | 2.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.04 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.13 Other | | 0.02509 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13356 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13356 -389.62519 -389.62519 0.10598171 0.019506509 0.091923518 0.20651509 -389.62519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 13356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13356 -389.62519 -389.62519 0.10598171 0.019506509 0.091923518 0.20651509 -389.62519 0 13400 -389.62519 -389.62519 -0.00010070953 -0.00025657317 -0.00022664851 0.00018109309 -389.62519 0 13500 -389.62519 -389.62519 -2.1058614e-06 -7.2224339e-07 2.0757478e-05 -2.6352819e-05 -389.62519 0 13600 -389.62519 -389.62519 -1.8764879e-08 1.4894029e-07 -8.3291101e-09 -1.9690582e-07 -389.62519 0 13700 -389.62519 -389.62519 -3.2529817e-09 -5.465058e-09 -7.4738489e-09 3.1799619e-09 -389.62519 0 13707 -389.62519 -389.62519 -1.1593014e-09 -1.4095551e-09 -1.7763303e-09 -2.920189e-10 -389.62519 0 Loop time of 0.257623 on 1 procs for 351 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 = -389.625194938 -389.625194939 -389.625194939 Force two-norm initial, final = 0.000288729 6.29168e-12 Force max component initial, final = 0.000249414 2.14533e-12 Final line search alpha, max atom move = 1 2.14533e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22532 | 0.22532 | 0.22532 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073512 | 0.0073512 | 0.0073512 | 0.0 | 2.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.04 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.14 Other | | 0.02451 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13707 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13707 -389.62519 -389.62519 0.10550057 0.019216397 0.091557222 0.2057281 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 13707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13707 -389.62519 -389.62519 0.10550057 0.019216397 0.091557222 0.2057281 -389.62519 0 13800 -389.62519 -389.62519 -7.8938734e-05 0.00027285421 -0.0003720911 -0.00013757931 -389.62519 0 13900 -389.62519 -389.62519 -2.0475748e-07 2.6880012e-06 5.1586523e-07 -3.8181389e-06 -389.62519 0 13983 -389.62519 -389.62519 5.1267341e-09 5.2263097e-09 3.5285064e-09 6.6253863e-09 -389.62519 0 Loop time of 0.204611 on 1 procs for 276 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625194928 -389.625194929 -389.625194929 Force two-norm initial, final = 0.000287638 1.35441e-11 Force max component initial, final = 0.000248464 8.00167e-12 Final line search alpha, max atom move = 1 8.00167e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17892 | 0.17892 | 0.17892 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058701 | 0.0058701 | 0.0058701 | 0.0 | 2.87 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.14 Other | | 0.0195 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13983 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13983 -389.62519 -389.62519 0.10503168 0.018945835 0.091191069 0.20495814 -389.62519 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 13983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13983 -389.62519 -389.62519 0.10503168 0.018945835 0.091191069 0.20495814 -389.62519 0 14000 -389.62519 -389.62519 8.8800154e-05 0.0065118993 -0.0091793948 0.002933896 -389.62519 0 14100 -389.62519 -389.62519 -0.0001329704 -0.00017212235 -6.818264e-05 -0.0001586062 -389.62519 0 14200 -389.62519 -389.62519 5.8152131e-08 -1.1893997e-07 3.6507668e-07 -7.1680319e-08 -389.62519 0 14296 -389.62519 -389.62519 -1.1830373e-08 -1.9782647e-08 1.7621329e-09 -1.7470607e-08 -389.62519 0 Loop time of 0.21774 on 1 procs for 313 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625194932 -389.625194933 -389.625194933 Force two-norm initial, final = 0.000286568 3.20219e-11 Force max component initial, final = 0.000247534 2.38921e-11 Final line search alpha, max atom move = 1 2.38921e-11 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.191 | 0.191 | 0.191 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061655 | 0.0061655 | 0.0061655 | 0.0 | 2.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.13 Other | | 0.02021 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14296 -389.62519 -389.62519 -0.05245865 -0.0094393394 -0.04554833 -0.10238828 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 14296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14296 -389.62519 -389.62519 -0.05245865 -0.0094393394 -0.04554833 -0.10238828 -389.62519 0 14300 -389.62519 -389.62519 -0.0052986499 -0.004494713 -0.0055972918 -0.0058039449 -389.62519 0 14382 -389.62519 -389.62519 -0.00032708089 0.00042075425 -0.00010434238 -0.0012976545 -389.62519 0 Loop time of 0.0557458 on 1 procs for 86 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 = -389.625194929 -389.625194929 -389.625194929 Force two-norm initial, final = 0.000143156 1.65634e-06 Force max component initial, final = 0.000123657 1.56722e-06 Final line search alpha, max atom move = 1 1.56722e-06 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049105 | 0.049105 | 0.049105 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 2.84 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.16 Other | | 0.004958 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14382 -389.62519 -389.62519 -0.052893771 -0.0090718392 -0.045744099 -0.10386538 -389.62519 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 14382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14382 -389.62519 -389.62519 -0.052893771 -0.0090718392 -0.045744099 -0.10386538 -389.62519 0 14400 -389.62519 -389.62519 -0.0041184545 -0.010789585 0.00020311286 -0.0017688914 -389.62519 0 14500 -389.62519 -389.62519 -3.9582865e-06 -6.9077119e-06 3.6355673e-06 -8.6027148e-06 -389.62519 0 14600 -389.62519 -389.62519 -1.7082286e-08 -7.9518837e-08 -2.6582587e-07 2.9409785e-07 -389.62519 0 14687 -389.62519 -389.62519 1.663767e-09 -3.3451392e-08 -4.9106499e-09 4.3353343e-08 -389.62519 0 Loop time of 0.217709 on 1 procs for 305 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 = -389.625194928 -389.625194929 -389.625194929 Force two-norm initial, final = 0.000144774 6.69e-11 Force max component initial, final = 0.000125441 5.23591e-11 Final line search alpha, max atom move = 1 5.23591e-11 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19087 | 0.19087 | 0.19087 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061762 | 0.0061762 | 0.0061762 | 0.0 | 2.84 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.13 Other | | 0.02034 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 ***********************************************************